LAMMPS (17 Nov 2016) # LAMMPS Script for Production # ---------------------------------- ## READ_RESTART # ---------------------------------- read_restart ./equilibration/restart/restart_${usic}_${trial}_${namestring}_T${Temp}.equ.restart read_restart ./equilibration/restart/restart_RigidBGA00031_${trial}_${namestring}_T${Temp}.equ.restart read_restart ./equilibration/restart/restart_RigidBGA00031_000_${namestring}_T${Temp}.equ.restart read_restart ./equilibration/restart/restart_RigidBGA00031_000_011011_T${Temp}.equ.restart read_restart ./equilibration/restart/restart_RigidBGA00031_000_011011_T553595.equ.restart orthogonal box = (-8.09443 -8.09443 -8.09443) to (8.09443 8.09443 8.09443) 1 by 2 by 2 MPI processor grid 4800 atoms 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors reset_timestep 0 # ---------------------------------- ## PAIR # ---------------------------------- neigh_modify delay 1 every 1 check yes exclude molecule rigidbodies # ---------------------------------- ## DUMP # ---------------------------------- dump 1 all custom 1 ./production/trajectory/trajectory_${usic}_${trial}_${namestring}_T${Temp}.prd.custom type x y z ix iy iz dump 1 all custom 1 ./production/trajectory/trajectory_RigidBGA00031_${trial}_${namestring}_T${Temp}.prd.custom type x y z ix iy iz dump 1 all custom 1 ./production/trajectory/trajectory_RigidBGA00031_000_${namestring}_T${Temp}.prd.custom type x y z ix iy iz dump 1 all custom 1 ./production/trajectory/trajectory_RigidBGA00031_000_011011_T${Temp}.prd.custom type x y z ix iy iz dump 1 all custom 1 ./production/trajectory/trajectory_RigidBGA00031_000_011011_T553595.prd.custom type x y z ix iy iz dump_modify 1 first no sort id # ---------------------------------- ## FIX # ---------------------------------- fix 1 all momentum 2000 linear 1 1 1 angular variable T equal ${Temp}/1000000.0 variable T equal 553595/1000000.0 fix 2 all rigid/npt molecule temp ${T} ${T} 1 iso 0 0 1 fix 2 all rigid/npt molecule temp 0.553595 ${T} 1 iso 0 0 1 fix 2 all rigid/npt molecule temp 0.553595 0.553595 1 iso 0 0 1 1600 rigid bodies with 4800 atoms Resetting global fix info from restart file: fix style: rigid/npt, fix ID: 2 # ---------------------------------- ## THERMO_STYLE # ---------------------------------- thermo_style custom step temp press pe ke etotal ebond eangle epair lx ly lz vol density # ---------------------------------- ## RUN_STYLE # ---------------------------------- run_style verlet # ---------------------------------- ## TIMESTEP # ---------------------------------- timestep ${ts} timestep 0.005 # ---------------------------------------------------- ## Exponential Timestepping # ---------------------------------------------------- variable EXP equal ${blocksize}-17 variable EXP equal 87-17 variable s equal 0 variable l loop ${n_prd_blocks} ## NUMBER OF BLOCKS variable l loop 10 # ---------------------------------------------------- label outerloop if "${divide_prd} > 1" then "reset_timestep 0" if "${divide_prd} > 1" then "variable s equal 0" # ---------------------------- ## 1. "PSEUDO-LINEAR" # ---------------------------- variable a loop 16 label linearloop variable s equal $s+1 variable s equal 0+1 dump_modify 1 every $s append yes sort id dump_modify 1 every 1 append yes sort id thermo $s thermo 1 run 1 All restart file global fix info was re-assigned Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 1 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4 -> bins = 12 12 12 Memory usage per processor = 6.10723 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 0 0.55014619 0.097218278 -6.2180443 0.54997427 -5.6680701 0 0 -6.2180443 16.188865 16.188865 16.188865 4242.7672 1.1313371 1 0.54902587 -0.1755781 -6.2169647 0.5488543 -5.6681104 0 0 -6.2169647 16.188783 16.188783 16.188783 4242.7031 1.1313542 Loop time of 0.00631583 on 4 procs for 1 steps with 4800 atoms Performance: 68399.590 tau/day, 158.332 timesteps/s 79.2% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001755 | 0.0018071 | 0.0018702 | 0.1 | 28.61 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022483 | 0.00029725 | 0.00035715 | 0.3 | 4.71 Output | 0.0025659 | 0.0025705 | 0.0025802 | 0.0 | 40.70 Modify | 0.0015011 | 0.0015209 | 0.0015678 | 0.1 | 24.08 Other | | 0.00012 | | | 1.90 Nlocal: 1200 ave 1217 max 1178 min Histogram: 1 0 0 0 1 0 0 0 1 1 Nghost: 3427.75 ave 3447 max 3403 min Histogram: 1 0 0 1 0 0 0 0 0 2 Neighs: 60596.8 ave 62830 max 59107 min Histogram: 2 0 0 0 0 1 0 0 0 1 Total # of neighbors = 242387 Ave neighs/atom = 50.4973 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 print "$s" 1 next a jump SELF linearloop variable s equal $s+1 variable s equal 1+1 dump_modify 1 every $s append yes sort id dump_modify 1 every 2 append yes sort id thermo $s thermo 2 run 1 Memory usage per processor = 6.10723 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 1 0.54902587 0.13472174 -6.2169647 0.5488543 -5.6681104 0 0 -6.2169647 16.188783 16.188783 16.188783 4242.7031 1.1313542 2 0.54797348 -0.16675709 -6.2159472 0.54780223 -5.668145 0 0 -6.2159472 16.188695 16.188695 16.188695 4242.6337 1.1313727 Loop time of 0.0062983 on 4 procs for 1 steps with 4800 atoms Performance: 68589.898 tau/day, 158.773 timesteps/s 71.4% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017571 | 0.0018061 | 0.0018749 | 0.1 | 28.68 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023413 | 0.00030226 | 0.00035691 | 0.3 | 4.80 Output | 0.0025959 | 0.0025986 | 0.0026059 | 0.0 | 41.26 Modify | 0.0014629 | 0.0014794 | 0.0015199 | 0.1 | 23.49 Other | | 0.0001119 | | | 1.78 Nlocal: 1200 ave 1217 max 1180 min Histogram: 1 0 0 1 0 0 0 1 0 1 Nghost: 3426.25 ave 3446 max 3401 min Histogram: 1 0 1 0 0 0 0 0 0 2 Neighs: 60592.8 ave 62818 max 59174 min Histogram: 2 0 0 0 0 1 0 0 0 1 Total # of neighbors = 242371 Ave neighs/atom = 50.494 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 print "$s" 2 next a jump SELF linearloop variable s equal $s+1 variable s equal 2+1 dump_modify 1 every $s append yes sort id dump_modify 1 every 3 append yes sort id thermo $s thermo 3 run 1 Memory usage per processor = 6.10723 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 2 0.54797348 0.16781943 -6.2159472 0.54780223 -5.668145 0 0 -6.2159472 16.188695 16.188695 16.188695 4242.6337 1.1313727 3 0.54715759 -0.16001809 -6.2151683 0.5469866 -5.6681817 0 0 -6.2151683 16.188607 16.188607 16.188607 4242.5644 1.1313912 Loop time of 0.00628823 on 4 procs for 1 steps with 4800 atoms Performance: 68699.773 tau/day, 159.027 timesteps/s 79.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017569 | 0.0018022 | 0.001862 | 0.1 | 28.66 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022888 | 0.00028497 | 0.00033784 | 0.3 | 4.53 Output | 0.0026329 | 0.0026362 | 0.0026419 | 0.0 | 41.92 Modify | 0.0014412 | 0.0014577 | 0.001497 | 0.1 | 23.18 Other | | 0.0001072 | | | 1.70 Nlocal: 1200 ave 1216 max 1180 min Histogram: 1 0 0 0 1 0 0 0 1 1 Nghost: 3427.5 ave 3445 max 3404 min Histogram: 1 0 1 0 0 0 0 0 0 2 Neighs: 60593.2 ave 62747 max 59179 min Histogram: 2 0 0 0 0 1 0 0 0 1 Total # of neighbors = 242373 Ave neighs/atom = 50.4944 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 print "$s" 3 next a jump SELF linearloop variable s equal $s+1 variable s equal 3+1 dump_modify 1 every $s append yes sort id dump_modify 1 every 4 append yes sort id thermo $s thermo 4 run 1 Memory usage per processor = 6.10723 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 3 0.54715759 0.21220563 -6.2151683 0.5469866 -5.6681817 0 0 -6.2151683 16.188607 16.188607 16.188607 4242.5644 1.1313912 4 0.54670061 -0.15551572 -6.2147526 0.54652977 -5.6682228 0 0 -6.2147526 16.188527 16.188527 16.188527 4242.5017 1.1314079 Loop time of 0.00626493 on 4 procs for 1 steps with 4800 atoms Performance: 68955.335 tau/day, 159.619 timesteps/s 91.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017591 | 0.0018031 | 0.001863 | 0.1 | 28.78 Bond | 0 | 2.3842e-07 | 9.5367e-07 | 0.1 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023913 | 0.00029796 | 0.00034785 | 0.3 | 4.76 Output | 0.0025868 | 0.0025905 | 0.0025969 | 0.0 | 41.35 Modify | 0.0014541 | 0.0014697 | 0.001509 | 0.1 | 23.46 Other | | 0.0001034 | | | 1.65 Nlocal: 1200 ave 1217 max 1181 min Histogram: 1 0 0 1 0 0 0 1 0 1 Nghost: 3427 ave 3446 max 3401 min Histogram: 1 0 0 1 0 0 0 0 0 2 Neighs: 60598 ave 62771 max 59157 min Histogram: 2 0 0 0 0 1 0 0 0 1 Total # of neighbors = 242392 Ave neighs/atom = 50.4983 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 print "$s" 4 next a jump SELF linearloop variable s equal $s+1 variable s equal 4+1 dump_modify 1 every $s append yes sort id dump_modify 1 every 5 append yes sort id thermo $s thermo 5 run 1 Memory usage per processor = 6.10723 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 4 0.54670061 0.25483518 -6.2147526 0.54652977 -5.6682228 0 0 -6.2147526 16.188527 16.188527 16.188527 4242.5017 1.1314079 5 0.54664441 -0.15378261 -6.2147423 0.54647358 -5.6682687 0 0 -6.2147423 16.188463 16.188463 16.188463 4242.4515 1.1314213 Loop time of 0.00625294 on 4 procs for 1 steps with 4800 atoms Performance: 69087.452 tau/day, 159.925 timesteps/s 80.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017591 | 0.0018058 | 0.0018651 | 0.1 | 28.88 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022197 | 0.00028002 | 0.00033212 | 0.3 | 4.48 Output | 0.0025909 | 0.0025939 | 0.0025978 | 0.0 | 41.48 Modify | 0.001452 | 0.0014689 | 0.0015087 | 0.1 | 23.49 Other | | 0.0001042 | | | 1.67 Nlocal: 1200 ave 1215 max 1181 min Histogram: 1 0 0 1 0 0 0 0 1 1 Nghost: 3424.5 ave 3445 max 3400 min Histogram: 1 0 0 1 0 0 0 0 1 1 Neighs: 60599.5 ave 62688 max 59180 min Histogram: 2 0 0 0 0 1 0 0 0 1 Total # of neighbors = 242398 Ave neighs/atom = 50.4996 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 print "$s" 5 next a jump SELF linearloop variable s equal $s+1 variable s equal 5+1 dump_modify 1 every $s append yes sort id dump_modify 1 every 6 append yes sort id thermo $s thermo 6 run 1 Memory usage per processor = 6.10723 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 5 0.54664441 0.25383856 -6.2147423 0.54647358 -5.6682687 0 0 -6.2147423 16.188463 16.188463 16.188463 4242.4515 1.1314213 6 0.54694609 -0.15465761 -6.2150923 0.54677517 -5.6683172 0 0 -6.2150923 16.188416 16.188416 16.188416 4242.414 1.1314313 Loop time of 0.00625676 on 4 procs for 1 steps with 4800 atoms Performance: 69045.330 tau/day, 159.827 timesteps/s 91.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017719 | 0.0018157 | 0.0018692 | 0.1 | 29.02 Bond | 0 | 2.3842e-07 | 9.5367e-07 | 0.1 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022316 | 0.00027406 | 0.00032592 | 0.3 | 4.38 Output | 0.0025799 | 0.0025838 | 0.0025902 | 0.0 | 41.30 Modify | 0.0014548 | 0.0014747 | 0.0015199 | 0.1 | 23.57 Other | | 0.0001082 | | | 1.73 Nlocal: 1200 ave 1213 max 1183 min Histogram: 1 0 0 1 0 0 0 0 0 2 Nghost: 3422 ave 3444 max 3400 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 60601 ave 62584 max 59147 min Histogram: 2 0 0 0 0 0 1 0 0 1 Total # of neighbors = 242404 Ave neighs/atom = 50.5008 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 print "$s" 6 next a jump SELF linearloop variable s equal $s+1 variable s equal 6+1 dump_modify 1 every $s append yes sort id dump_modify 1 every 7 append yes sort id thermo $s thermo 7 run 1 Memory usage per processor = 6.10723 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 6 0.54694609 0.23996703 -6.2150923 0.54677517 -5.6683172 0 0 -6.2150923 16.188416 16.188416 16.188416 4242.414 1.1314313 7 0.54750506 -0.15681429 -6.2157002 0.54733396 -5.6683662 0 0 -6.2157002 16.188382 16.188382 16.188382 4242.3874 1.1314384 Loop time of 0.00628829 on 4 procs for 1 steps with 4800 atoms Performance: 68699.121 tau/day, 159.026 timesteps/s 95.4% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001766 | 0.0018063 | 0.001862 | 0.1 | 28.72 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022101 | 0.00027549 | 0.0003221 | 0.2 | 4.38 Output | 0.0025909 | 0.0025967 | 0.0026069 | 0.0 | 41.29 Modify | 0.0014822 | 0.0014985 | 0.0015421 | 0.1 | 23.83 Other | | 0.0001113 | | | 1.77 Nlocal: 1200 ave 1215 max 1183 min Histogram: 1 0 1 0 0 0 0 0 1 1 Nghost: 3421.25 ave 3446 max 3395 min Histogram: 1 0 0 1 0 0 0 1 0 1 Neighs: 60600.5 ave 62697 max 59156 min Histogram: 2 0 0 0 0 1 0 0 0 1 Total # of neighbors = 242402 Ave neighs/atom = 50.5004 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 print "$s" 7 next a jump SELF linearloop variable s equal $s+1 variable s equal 7+1 dump_modify 1 every $s append yes sort id dump_modify 1 every 8 append yes sort id thermo $s thermo 8 run 1 Memory usage per processor = 6.10723 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 7 0.54750506 0.21695378 -6.2157002 0.54733396 -5.6683662 0 0 -6.2157002 16.188382 16.188382 16.188382 4242.3874 1.1314384 8 0.54820433 -0.1595798 -6.2164461 0.54803302 -5.6684131 0 0 -6.2164461 16.188358 16.188358 16.188358 4242.3683 1.1314435 Loop time of 0.00623298 on 4 procs for 1 steps with 4800 atoms Performance: 69308.776 tau/day, 160.437 timesteps/s 96.2% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017619 | 0.0018054 | 0.0018618 | 0.1 | 28.96 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023103 | 0.00028521 | 0.00034094 | 0.3 | 4.58 Output | 0.002563 | 0.0025655 | 0.0025718 | 0.0 | 41.16 Modify | 0.0014501 | 0.0014707 | 0.0015149 | 0.1 | 23.60 Other | | 0.0001062 | | | 1.70 Nlocal: 1200 ave 1214 max 1183 min Histogram: 1 0 1 0 0 0 0 0 0 2 Nghost: 3419 ave 3443 max 3396 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 60605.5 ave 62655 max 59121 min Histogram: 2 0 0 0 0 0 1 0 0 1 Total # of neighbors = 242422 Ave neighs/atom = 50.5046 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 print "$s" 8 next a jump SELF linearloop variable s equal $s+1 variable s equal 8+1 dump_modify 1 every $s append yes sort id dump_modify 1 every 9 append yes sort id thermo $s thermo 9 run 1 Memory usage per processor = 6.10723 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 8 0.54820433 0.18945611 -6.2164461 0.54803302 -5.6684131 0 0 -6.2164461 16.188358 16.188358 16.188358 4242.3683 1.1314435 9 0.54895106 -0.16136168 -6.217237 0.54877951 -5.6684574 0 0 -6.217237 16.188338 16.188338 16.188338 4242.3531 1.1314476 Loop time of 0.00626802 on 4 procs for 1 steps with 4800 atoms Performance: 68921.237 tau/day, 159.540 timesteps/s 91.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001761 | 0.0018065 | 0.001858 | 0.1 | 28.82 Bond | 0 | 2.3842e-07 | 9.5367e-07 | 0.1 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022697 | 0.00027519 | 0.00032997 | 0.3 | 4.39 Output | 0.0025959 | 0.002602 | 0.00261 | 0.0 | 41.51 Modify | 0.0014622 | 0.0014793 | 0.0015221 | 0.1 | 23.60 Other | | 0.0001048 | | | 1.67 Nlocal: 1200 ave 1215 max 1182 min Histogram: 1 0 1 0 0 0 0 0 0 2 Nghost: 3420.75 ave 3444 max 3400 min Histogram: 1 0 1 0 0 0 1 0 0 1 Neighs: 60604.8 ave 62556 max 59114 min Histogram: 2 0 0 0 0 0 1 0 0 1 Total # of neighbors = 242419 Ave neighs/atom = 50.504 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 print "$s" 9 next a jump SELF linearloop variable s equal $s+1 variable s equal 9+1 dump_modify 1 every $s append yes sort id dump_modify 1 every 10 append yes sort id thermo $s thermo 10 run 1 Memory usage per processor = 6.10723 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 9 0.54895106 0.16378694 -6.217237 0.54877951 -5.6684574 0 0 -6.217237 16.188338 16.188338 16.188338 4242.3531 1.1314476 10 0.54969168 -0.16219088 -6.2180203 0.5495199 -5.6685004 0 0 -6.2180203 16.188319 16.188319 16.188319 4242.3381 1.1314515 Loop time of 0.00626904 on 4 procs for 1 steps with 4800 atoms Performance: 68910.097 tau/day, 159.514 timesteps/s 83.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017641 | 0.001807 | 0.0018601 | 0.1 | 28.82 Bond | 0 | 2.3842e-07 | 9.5367e-07 | 0.1 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021982 | 0.00027478 | 0.0003221 | 0.2 | 4.38 Output | 0.0025949 | 0.0025995 | 0.002604 | 0.0 | 41.47 Modify | 0.001457 | 0.0014747 | 0.0015211 | 0.1 | 23.52 Other | | 0.0001128 | | | 1.80 Nlocal: 1200 ave 1214 max 1182 min Histogram: 1 0 1 0 0 0 0 0 0 2 Nghost: 3421.75 ave 3445 max 3399 min Histogram: 1 0 0 1 0 0 1 0 0 1 Neighs: 60618.2 ave 62606 max 59140 min Histogram: 2 0 0 0 0 0 1 0 0 1 Total # of neighbors = 242473 Ave neighs/atom = 50.5152 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 print "$s" 10 next a jump SELF linearloop variable s equal $s+1 variable s equal 10+1 dump_modify 1 every $s append yes sort id dump_modify 1 every 11 append yes sort id thermo $s thermo 11 run 1 Memory usage per processor = 6.10723 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 10 0.54969168 0.14348013 -6.2180203 0.5495199 -5.6685004 0 0 -6.2180203 16.188319 16.188319 16.188319 4242.3381 1.1314515 11 0.55039538 -0.16190899 -6.218767 0.55022338 -5.6685436 0 0 -6.218767 16.188297 16.188297 16.188297 4242.3208 1.1314562 Loop time of 0.00619704 on 4 procs for 1 steps with 4800 atoms Performance: 69710.753 tau/day, 161.367 timesteps/s 88.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017679 | 0.0018137 | 0.0018659 | 0.1 | 29.27 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022793 | 0.000278 | 0.00033021 | 0.2 | 4.49 Output | 0.002563 | 0.0025663 | 0.0025718 | 0.0 | 41.41 Modify | 0.0014422 | 0.0014561 | 0.0014782 | 0.0 | 23.50 Other | | 8.297e-05 | | | 1.34 Nlocal: 1200 ave 1214 max 1181 min Histogram: 1 0 0 1 0 0 0 0 0 2 Nghost: 3422.5 ave 3444 max 3399 min Histogram: 1 0 0 1 0 0 0 1 0 1 Neighs: 60600 ave 62611 max 59172 min Histogram: 2 0 0 0 0 0 1 0 0 1 Total # of neighbors = 242400 Ave neighs/atom = 50.5 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 print "$s" 11 next a jump SELF linearloop variable s equal $s+1 variable s equal 11+1 dump_modify 1 every $s append yes sort id dump_modify 1 every 12 append yes sort id thermo $s thermo 12 run 1 Memory usage per processor = 6.10729 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 11 0.55039538 0.1309698 -6.218767 0.55022338 -5.6685436 0 0 -6.218767 16.188297 16.188297 16.188297 4242.3208 1.1314562 12 0.55103029 -0.1606853 -6.2194465 0.55085809 -5.6685884 0 0 -6.2194465 16.18827 16.18827 16.18827 4242.2996 1.1314618 Loop time of 0.00626475 on 4 procs for 1 steps with 4800 atoms Performance: 68957.303 tau/day, 159.623 timesteps/s 59.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001756 | 0.0018035 | 0.0018568 | 0.1 | 28.79 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022912 | 0.0002811 | 0.00033498 | 0.3 | 4.49 Output | 0.0026081 | 0.0026105 | 0.0026159 | 0.0 | 41.67 Modify | 0.0014408 | 0.001458 | 0.001503 | 0.1 | 23.27 Other | | 0.0001117 | | | 1.78 Nlocal: 1200 ave 1214 max 1179 min Histogram: 1 0 0 0 1 0 0 0 0 2 Nghost: 3421 ave 3440 max 3399 min Histogram: 1 0 0 1 0 0 0 1 0 1 Neighs: 60606.2 ave 62618 max 59127 min Histogram: 2 0 0 0 0 0 1 0 0 1 Total # of neighbors = 242425 Ave neighs/atom = 50.5052 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 print "$s" 12 next a jump SELF linearloop variable s equal $s+1 variable s equal 12+1 dump_modify 1 every $s append yes sort id dump_modify 1 every 13 append yes sort id thermo $s thermo 13 run 1 Memory usage per processor = 6.10729 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 12 0.55103029 0.12824922 -6.2194465 0.55085809 -5.6685884 0 0 -6.2194465 16.18827 16.18827 16.18827 4242.2996 1.1314618 13 0.55154951 -0.15764546 -6.2200106 0.55137715 -5.6686334 0 0 -6.2200106 16.188238 16.188238 16.188238 4242.2742 1.1314686 Loop time of 0.00626045 on 4 procs for 1 steps with 4800 atoms Performance: 69004.573 tau/day, 159.733 timesteps/s 87.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001754 | 0.0018042 | 0.0018599 | 0.1 | 28.82 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022197 | 0.00027454 | 0.00033307 | 0.3 | 4.39 Output | 0.0026121 | 0.0026145 | 0.0026169 | 0.0 | 41.76 Modify | 0.0014372 | 0.001459 | 0.0015042 | 0.1 | 23.31 Other | | 0.0001082 | | | 1.73 Nlocal: 1200 ave 1215 max 1177 min Histogram: 1 0 0 0 1 0 0 0 0 2 Nghost: 3421.5 ave 3440 max 3399 min Histogram: 1 0 0 0 1 0 0 1 0 1 Neighs: 60601 ave 62584 max 59063 min Histogram: 2 0 0 0 0 0 0 1 0 1 Total # of neighbors = 242404 Ave neighs/atom = 50.5008 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 print "$s" 13 next a jump SELF linearloop variable s equal $s+1 variable s equal 13+1 dump_modify 1 every $s append yes sort id dump_modify 1 every 14 append yes sort id thermo $s thermo 14 run 1 Memory usage per processor = 6.10729 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 13 0.55154951 0.13403687 -6.2200106 0.55137715 -5.6686334 0 0 -6.2200106 16.188238 16.188238 16.188238 4242.2742 1.1314686 14 0.55190198 -0.15358416 -6.2204071 0.55172951 -5.6686776 0 0 -6.2204071 16.188202 16.188202 16.188202 4242.2458 1.1314762 Loop time of 0.00622582 on 4 procs for 1 steps with 4800 atoms Performance: 69388.401 tau/day, 160.621 timesteps/s 100.4% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001754 | 0.0018047 | 0.001857 | 0.1 | 28.99 Bond | 0 | 2.3842e-07 | 9.5367e-07 | 0.1 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022197 | 0.00027621 | 0.00033402 | 0.3 | 4.44 Output | 0.0025671 | 0.0025707 | 0.0025768 | 0.0 | 41.29 Modify | 0.001451 | 0.0014668 | 0.0015073 | 0.1 | 23.56 Other | | 0.0001072 | | | 1.72 Nlocal: 1200 ave 1216 max 1177 min Histogram: 1 0 0 0 1 0 0 0 0 2 Nghost: 3422.75 ave 3443 max 3402 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 60594.5 ave 62563 max 59036 min Histogram: 2 0 0 0 0 0 0 1 0 1 Total # of neighbors = 242378 Ave neighs/atom = 50.4954 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 print "$s" 14 next a jump SELF linearloop variable s equal $s+1 variable s equal 14+1 dump_modify 1 every $s append yes sort id dump_modify 1 every 15 append yes sort id thermo $s thermo 15 run 1 Memory usage per processor = 6.10729 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 14 0.55190198 0.13733129 -6.2204071 0.55172951 -5.6686776 0 0 -6.2204071 16.188202 16.188202 16.188202 4242.2458 1.1314762 15 0.55204516 -0.14865795 -6.2205935 0.55187265 -5.6687208 0 0 -6.2205935 16.188163 16.188163 16.188163 4242.2153 1.1314843 Loop time of 0.00633043 on 4 procs for 1 steps with 4800 atoms Performance: 68241.804 tau/day, 157.967 timesteps/s 90.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017512 | 0.0018057 | 0.001863 | 0.1 | 28.52 Bond | 0 | 2.3842e-07 | 9.5367e-07 | 0.1 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022912 | 0.00028205 | 0.00034285 | 0.3 | 4.46 Output | 0.0025618 | 0.0025675 | 0.0025721 | 0.0 | 40.56 Modify | 0.001456 | 0.0015112 | 0.0016098 | 0.2 | 23.87 Other | | 0.0001638 | | | 2.59 Nlocal: 1200 ave 1216 max 1174 min Histogram: 1 0 0 0 0 1 0 0 0 2 Nghost: 3423.5 ave 3440 max 3402 min Histogram: 1 0 0 1 0 0 0 0 1 1 Neighs: 60602.2 ave 62639 max 58839 min Histogram: 1 1 0 0 0 0 0 1 0 1 Total # of neighbors = 242409 Ave neighs/atom = 50.5019 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 print "$s" 15 next a jump SELF linearloop variable s equal $s+1 variable s equal 15+1 dump_modify 1 every $s append yes sort id dump_modify 1 every 16 append yes sort id thermo $s thermo 16 run 1 Memory usage per processor = 6.10729 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 15 0.55204516 0.14995099 -6.2205935 0.55187265 -5.6687208 0 0 -6.2205935 16.188163 16.188163 16.188163 4242.2153 1.1314843 16 0.55194109 -0.14334886 -6.2205328 0.55176861 -5.6687642 0 0 -6.2205328 16.188125 16.188125 16.188125 4242.185 1.1314924 Loop time of 0.00625479 on 4 procs for 1 steps with 4800 atoms Performance: 69067.043 tau/day, 159.877 timesteps/s 91.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00176 | 0.0018165 | 0.001868 | 0.1 | 29.04 Bond | 0 | 2.3842e-07 | 9.5367e-07 | 0.1 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022483 | 0.00027359 | 0.00033665 | 0.3 | 4.37 Output | 0.0025809 | 0.002584 | 0.002588 | 0.0 | 41.31 Modify | 0.0014539 | 0.0014743 | 0.001519 | 0.1 | 23.57 Other | | 0.0001062 | | | 1.70 Nlocal: 1200 ave 1216 max 1174 min Histogram: 1 0 0 0 0 1 0 0 0 2 Nghost: 3423.5 ave 3438 max 3404 min Histogram: 1 0 0 1 0 0 0 0 0 2 Neighs: 60611.2 ave 62584 max 58861 min Histogram: 1 1 0 0 0 0 0 1 0 1 Total # of neighbors = 242445 Ave neighs/atom = 50.5094 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 print "$s" 16 next a jump SELF linearloop # ---------------------------- # ---------------------------- ## 2. "BRIDGING" # ---------------------------- variable m equal floor(${exp_base}^(16))-16 variable m equal floor(1.2^(16))-16 variable s equal $s+$m variable s equal 16+$m variable s equal 16+2 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 18 sort id thermo $s thermo 18 run $m run 2 Memory usage per processor = 6.1073 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 16 0.55194109 0.18230916 -6.2205328 0.55176861 -5.6687642 0 0 -6.2205328 16.188125 16.188125 16.188125 4242.185 1.1314924 18 0.55086469 -0.13139698 -6.219541 0.55069254 -5.6688484 0 0 -6.219541 16.188038 16.188038 16.188038 4242.1168 1.1315106 Loop time of 0.00918967 on 4 procs for 2 steps with 4800 atoms Performance: 94018.658 tau/day, 217.636 timesteps/s 89.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0029109 | 0.003004 | 0.0030921 | 0.1 | 32.69 Bond | 0 | 4.7684e-07 | 9.5367e-07 | 0.1 | 0.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045204 | 0.00053453 | 0.00064206 | 0.3 | 5.82 Output | 0.002588 | 0.0025925 | 0.0026 | 0.0 | 28.21 Modify | 0.0028751 | 0.0029062 | 0.0029502 | 0.1 | 31.62 Other | | 0.0001519 | | | 1.65 Nlocal: 1200 ave 1216 max 1174 min Histogram: 1 0 0 0 0 1 0 0 0 2 Nghost: 3427 ave 3440 max 3408 min Histogram: 1 0 0 1 0 0 0 0 0 2 Neighs: 60615.2 ave 62619 max 58865 min Histogram: 1 1 0 0 0 0 0 1 0 1 Total # of neighbors = 242461 Ave neighs/atom = 50.5127 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 print "$s" 18 # ---------------------------- # ---------------------------- ## 3. "EXPONENTIAL TIMESTEPS" # ---------------------------- variable c loop ${EXP} variable c loop 70 label innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(1+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(1+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(1+16))-floor(1.2^(1+16-1)) variable s equal $s+$m variable s equal 18+$m variable s equal 18+4 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 22 sort id thermo $s thermo 22 run $m run 4 Memory usage per processor = 6.1073 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 18 0.55086469 0.23705922 -6.219541 0.55069254 -5.6688484 0 0 -6.219541 16.188038 16.188038 16.188038 4242.1168 1.1315106 22 0.54592252 -0.10257874 -6.2147367 0.54575192 -5.6689848 0 0 -6.2147367 16.187772 16.187772 16.187772 4241.9077 1.1315663 Loop time of 0.015101 on 4 procs for 4 steps with 4800 atoms Performance: 114429.390 tau/day, 264.883 timesteps/s 84.4% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0051937 | 0.0053596 | 0.0055346 | 0.2 | 35.49 Bond | 0 | 2.3842e-07 | 9.5367e-07 | 0.1 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00089002 | 0.0010678 | 0.0012374 | 0.4 | 7.07 Output | 0.002594 | 0.002597 | 0.0026 | 0.0 | 17.20 Modify | 0.0058291 | 0.0058493 | 0.0058856 | 0.0 | 38.73 Other | | 0.0002271 | | | 1.50 Nlocal: 1200 ave 1215 max 1174 min Histogram: 1 0 0 0 0 1 0 0 0 2 Nghost: 3426.75 ave 3441 max 3409 min Histogram: 1 0 0 1 0 0 0 0 1 1 Neighs: 60609.5 ave 62732 max 58828 min Histogram: 1 1 0 0 0 0 0 1 0 1 Total # of neighbors = 242438 Ave neighs/atom = 50.5079 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 print "$s" 22 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(2+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(2+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(2+16))-floor(1.2^(2+16-1)) variable s equal $s+$m variable s equal 22+$m variable s equal 22+4 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 26 sort id thermo $s thermo 26 run $m run 4 Memory usage per processor = 6.1073 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 22 0.54592252 0.32114663 -6.2147367 0.54575192 -5.6689848 0 0 -6.2147367 16.187772 16.187772 16.187772 4241.9077 1.1315663 26 0.54360924 -0.10044396 -6.2125596 0.54343936 -5.6691202 0 0 -6.2125596 16.187442 16.187442 16.187442 4241.6481 1.1316356 Loop time of 0.0151401 on 4 procs for 4 steps with 4800 atoms Performance: 114134.316 tau/day, 264.200 timesteps/s 92.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0052137 | 0.0053666 | 0.0055389 | 0.2 | 35.45 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00087404 | 0.0010654 | 0.0012205 | 0.4 | 7.04 Output | 0.0026169 | 0.0026215 | 0.0026259 | 0.0 | 17.31 Modify | 0.0058503 | 0.005864 | 0.0058825 | 0.0 | 38.73 Other | | 0.0002226 | | | 1.47 Nlocal: 1200 ave 1217 max 1176 min Histogram: 1 0 0 0 1 0 0 0 1 1 Nghost: 3428.25 ave 3443 max 3406 min Histogram: 1 0 0 0 1 0 0 0 0 2 Neighs: 60637.2 ave 62844 max 58917 min Histogram: 1 1 0 0 0 0 1 0 0 1 Total # of neighbors = 242549 Ave neighs/atom = 50.531 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 print "$s" 26 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(3+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(3+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(3+16))-floor(1.2^(3+16-1)) variable s equal $s+$m variable s equal 26+$m variable s equal 26+5 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 31 sort id thermo $s thermo 31 run $m run 5 Memory usage per processor = 6.1073 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 26 0.54360924 0.29852743 -6.2125596 0.54343936 -5.6691202 0 0 -6.2125596 16.187442 16.187442 16.187442 4241.6481 1.1316356 31 0.54973503 -0.13794573 -6.2189166 0.54956324 -5.6693533 0 0 -6.2189166 16.186884 16.186884 16.186884 4241.2096 1.1317526 Loop time of 0.0179716 on 4 procs for 5 steps with 4800 atoms Performance: 120189.798 tau/day, 278.217 timesteps/s 86.2% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0063586 | 0.0065472 | 0.006748 | 0.2 | 36.43 Bond | 0 | 1.0133e-06 | 2.1458e-06 | 0.1 | 0.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010698 | 0.0012876 | 0.0014787 | 0.5 | 7.16 Output | 0.00261 | 0.002614 | 0.0026219 | 0.0 | 14.54 Modify | 0.0072362 | 0.0072626 | 0.0072877 | 0.0 | 40.41 Other | | 0.0002592 | | | 1.44 Nlocal: 1200 ave 1214 max 1176 min Histogram: 1 0 0 0 0 1 0 0 0 2 Nghost: 3431 ave 3445 max 3413 min Histogram: 1 0 0 1 0 0 0 0 0 2 Neighs: 60640 ave 62712 max 58915 min Histogram: 1 1 0 0 0 0 1 0 0 1 Total # of neighbors = 242560 Ave neighs/atom = 50.5333 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 print "$s" 31 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(4+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(4+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(4+16))-floor(1.2^(4+16-1)) variable s equal $s+$m variable s equal 31+$m variable s equal 31+7 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 38 sort id thermo $s thermo 38 run $m run 7 Memory usage per processor = 6.1073 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 31 0.54973503 0.25413867 -6.2189166 0.54956324 -5.6693533 0 0 -6.2189166 16.186884 16.186884 16.186884 4241.2096 1.1317526 38 0.55537765 -0.12361955 -6.224825 0.55520409 -5.6696209 0 0 -6.224825 16.185472 16.185472 16.185472 4240.1002 1.1320487 Loop time of 0.0238136 on 4 procs for 7 steps with 4800 atoms Performance: 126986.232 tau/day, 293.950 timesteps/s 82.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0086606 | 0.0089164 | 0.0091844 | 0.2 | 37.44 Bond | 0 | 2.3842e-07 | 9.5367e-07 | 0.1 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015175 | 0.0018001 | 0.0020635 | 0.5 | 7.56 Output | 0.0026391 | 0.002642 | 0.0026488 | 0.0 | 11.09 Modify | 0.010064 | 0.010105 | 0.010126 | 0.0 | 42.44 Other | | 0.0003495 | | | 1.47 Nlocal: 1200 ave 1214 max 1176 min Histogram: 1 0 0 0 0 1 0 0 0 2 Nghost: 3428.75 ave 3442 max 3410 min Histogram: 1 0 0 0 1 0 0 0 0 2 Neighs: 60661.8 ave 62622 max 59018 min Histogram: 1 1 0 0 0 0 1 0 0 1 Total # of neighbors = 242647 Ave neighs/atom = 50.5515 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 print "$s" 38 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(5+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(5+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(5+16))-floor(1.2^(5+16-1)) variable s equal $s+$m variable s equal 38+$m variable s equal 38+8 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 46 sort id thermo $s thermo 46 run $m run 8 Memory usage per processor = 6.1073 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 38 0.55537765 0.28321573 -6.224825 0.55520409 -5.6696209 0 0 -6.224825 16.185472 16.185472 16.185472 4240.1002 1.1320487 46 0.5579658 -0.042035704 -6.2277933 0.55779144 -5.6700018 0 0 -6.2277933 16.183051 16.183051 16.183051 4238.1981 1.1325568 Loop time of 0.0268589 on 4 procs for 8 steps with 4800 atoms Performance: 128672.309 tau/day, 297.853 timesteps/s 82.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0098045 | 0.010105 | 0.010442 | 0.2 | 37.62 Bond | 9.5367e-07 | 1.4305e-06 | 1.9073e-06 | 0.0 | 0.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017455 | 0.0020912 | 0.0024056 | 0.6 | 7.79 Output | 0.0026221 | 0.0026261 | 0.0026331 | 0.0 | 9.78 Modify | 0.01159 | 0.01164 | 0.011667 | 0.0 | 43.34 Other | | 0.0003955 | | | 1.47 Nlocal: 1200 ave 1219 max 1174 min Histogram: 1 0 0 0 1 0 0 0 1 1 Nghost: 3434.75 ave 3447 max 3416 min Histogram: 1 0 0 0 1 0 0 0 0 2 Neighs: 60706.8 ave 62874 max 59012 min Histogram: 1 1 0 0 0 0 1 0 0 1 Total # of neighbors = 242827 Ave neighs/atom = 50.589 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 print "$s" 46 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(6+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(6+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(6+16))-floor(1.2^(6+16-1)) variable s equal $s+$m variable s equal 46+$m variable s equal 46+9 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 55 sort id thermo $s thermo 55 run $m run 9 Memory usage per processor = 6.10741 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 46 0.5579658 0.13846166 -6.2277933 0.55779144 -5.6700018 0 0 -6.2277933 16.183051 16.183051 16.183051 4238.1981 1.1325568 55 0.55119222 0.12022413 -6.2213146 0.55101997 -5.6702947 0 0 -6.2213146 16.180199 16.180199 16.180199 4235.9571 1.133156 Loop time of 0.0297112 on 4 procs for 9 steps with 4800 atoms Performance: 130859.801 tau/day, 302.916 timesteps/s 84.1% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010957 | 0.011306 | 0.011668 | 0.3 | 38.05 Bond | 0 | 1.5497e-06 | 3.0994e-06 | 0.1 | 0.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019298 | 0.0023077 | 0.0026555 | 0.6 | 7.77 Output | 0.0026088 | 0.0026147 | 0.0026219 | 0.0 | 8.80 Modify | 0.013 | 0.013049 | 0.01307 | 0.0 | 43.92 Other | | 0.0004324 | | | 1.46 Nlocal: 1200 ave 1218 max 1173 min Histogram: 1 0 0 0 0 1 0 0 1 1 Nghost: 3437.75 ave 3451 max 3418 min Histogram: 1 0 0 0 0 1 0 0 1 1 Neighs: 60732 ave 62801 max 59090 min Histogram: 1 1 0 0 0 0 1 0 0 1 Total # of neighbors = 242928 Ave neighs/atom = 50.61 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 print "$s" 55 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(7+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(7+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(7+16))-floor(1.2^(7+16-1)) variable s equal $s+$m variable s equal 55+$m variable s equal 55+11 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 66 sort id thermo $s thermo 66 run $m run 11 Memory usage per processor = 6.10741 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 55 0.55119222 0.064687351 -6.2213146 0.55101997 -5.6702947 0 0 -6.2213146 16.180199 16.180199 16.180199 4235.9571 1.133156 66 0.54582565 0.19048875 -6.2163049 0.54565508 -5.6706498 0 0 -6.2163049 16.178816 16.178816 16.178816 4234.8715 1.1334464 Loop time of 0.0409472 on 4 procs for 11 steps with 4800 atoms Performance: 116051.894 tau/day, 268.639 timesteps/s 87.3% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013257 | 0.013675 | 0.014091 | 0.3 | 33.40 Bond | 0 | 1.6689e-06 | 3.8147e-06 | 0.1 | 0.00 Neigh | 0.004683 | 0.0048734 | 0.0050519 | 0.2 | 11.90 Comm | 0.0027695 | 0.0032648 | 0.0038836 | 0.8 | 7.97 Output | 0.0026112 | 0.0026148 | 0.0026228 | 0.0 | 6.39 Modify | 0.015957 | 0.015998 | 0.016025 | 0.0 | 39.07 Other | | 0.0005202 | | | 1.27 Nlocal: 1200 ave 1223 max 1170 min Histogram: 1 0 0 0 0 1 0 1 0 1 Nghost: 3436.25 ave 3447 max 3411 min Histogram: 1 0 0 0 0 0 0 0 1 2 Neighs: 60784.8 ave 63230 max 58964 min Histogram: 1 1 0 0 0 1 0 0 0 1 Total # of neighbors = 243139 Ave neighs/atom = 50.654 Ave special neighs/atom = 0 Neighbor list builds = 1 Dangerous builds = 0 print "$s" 66 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(8+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(8+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(8+16))-floor(1.2^(8+16-1)) variable s equal $s+$m variable s equal 66+$m variable s equal 66+13 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 79 sort id thermo $s thermo 79 run $m run 13 Memory usage per processor = 6.10764 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 66 0.54582565 0.25105376 -6.2163049 0.54565508 -5.6706498 0 0 -6.2163049 16.178816 16.178816 16.178816 4234.8715 1.1334464 79 0.55680083 0.06038282 -6.2278179 0.55662683 -5.671191 0 0 -6.2278179 16.182172 16.182172 16.182172 4237.5074 1.1327414 Loop time of 0.0468721 on 4 procs for 13 steps with 4800 atoms Performance: 119815.465 tau/day, 277.351 timesteps/s 90.1% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015576 | 0.016059 | 0.016633 | 0.3 | 34.26 Bond | 9.5367e-07 | 1.7881e-06 | 2.861e-06 | 0.1 | 0.00 Neigh | 0.0047078 | 0.0048749 | 0.005054 | 0.2 | 10.40 Comm | 0.003176 | 0.0038239 | 0.0044751 | 0.8 | 8.16 Output | 0.0026059 | 0.0026103 | 0.0026162 | 0.0 | 5.57 Modify | 0.018856 | 0.018902 | 0.018936 | 0.0 | 40.33 Other | | 0.0006 | | | 1.28 Nlocal: 1200 ave 1219 max 1176 min Histogram: 1 0 0 0 1 0 0 1 0 1 Nghost: 3430 ave 3451 max 3403 min Histogram: 1 0 0 0 1 0 0 0 1 1 Neighs: 60764.8 ave 62927 max 59342 min Histogram: 2 0 0 0 0 1 0 0 0 1 Total # of neighbors = 243059 Ave neighs/atom = 50.6373 Ave special neighs/atom = 0 Neighbor list builds = 1 Dangerous builds = 0 print "$s" 79 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(9+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(9+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(9+16))-floor(1.2^(9+16-1)) variable s equal $s+$m variable s equal 79+$m variable s equal 79+16 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 95 sort id thermo $s thermo 95 run $m run 16 Memory usage per processor = 6.10764 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 79 0.55680083 0.16876929 -6.2278179 0.55662683 -5.671191 0 0 -6.2278179 16.182172 16.182172 16.182172 4237.5074 1.1327414 95 0.55282913 -0.12649558 -6.2243604 0.55265637 -5.671704 0 0 -6.2243604 16.188927 16.188927 16.188927 4242.8162 1.1313241 Loop time of 0.0557553 on 4 procs for 16 steps with 4800 atoms Performance: 123970.239 tau/day, 286.968 timesteps/s 91.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019162 | 0.019641 | 0.020249 | 0.3 | 35.23 Bond | 0 | 1.0729e-06 | 2.1458e-06 | 0.1 | 0.00 Neigh | 0.0047431 | 0.0049065 | 0.0051279 | 0.2 | 8.80 Comm | 0.0039697 | 0.0045868 | 0.0052497 | 0.8 | 8.23 Output | 0.0026059 | 0.00261 | 0.0026159 | 0.0 | 4.68 Modify | 0.023167 | 0.023262 | 0.023309 | 0.0 | 41.72 Other | | 0.0007476 | | | 1.34 Nlocal: 1200 ave 1219 max 1178 min Histogram: 1 0 1 0 0 0 0 0 1 1 Nghost: 3438.75 ave 3454 max 3425 min Histogram: 2 0 0 0 0 0 0 0 1 1 Neighs: 60677.5 ave 62481 max 59003 min Histogram: 1 1 0 0 0 0 0 1 0 1 Total # of neighbors = 242710 Ave neighs/atom = 50.5646 Ave special neighs/atom = 0 Neighbor list builds = 1 Dangerous builds = 0 print "$s" 95 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(10+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(10+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(10+16))-floor(1.2^(10+16-1)) variable s equal $s+$m variable s equal 95+$m variable s equal 95+19 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 114 sort id thermo $s thermo 114 run $m run 19 Memory usage per processor = 6.10764 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 95 0.55282913 -0.36594158 -6.2243604 0.55265637 -5.671704 0 0 -6.2243604 16.188927 16.188927 16.188927 4242.8162 1.1313241 114 0.56300169 -0.24165565 -6.2352931 0.56282575 -5.6724674 0 0 -6.2352931 16.189028 16.189028 16.189028 4242.8952 1.131303 Loop time of 0.0644363 on 4 procs for 19 steps with 4800 atoms Performance: 127381.583 tau/day, 294.865 timesteps/s 86.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022597 | 0.023175 | 0.023783 | 0.3 | 35.97 Bond | 1.9073e-06 | 2.7418e-06 | 4.0531e-06 | 0.1 | 0.00 Neigh | 0.004735 | 0.0048844 | 0.005105 | 0.2 | 7.58 Comm | 0.004621 | 0.0052997 | 0.0059478 | 0.9 | 8.22 Output | 0.00261 | 0.002616 | 0.002625 | 0.0 | 4.06 Modify | 0.027508 | 0.027607 | 0.027678 | 0.0 | 42.84 Other | | 0.0008523 | | | 1.32 Nlocal: 1200 ave 1220 max 1183 min Histogram: 1 1 0 0 0 0 1 0 0 1 Nghost: 3431.25 ave 3447 max 3409 min Histogram: 1 0 0 1 0 0 0 0 0 2 Neighs: 60662.2 ave 62036 max 59001 min Histogram: 1 0 1 0 0 0 0 0 0 2 Total # of neighbors = 242649 Ave neighs/atom = 50.5519 Ave special neighs/atom = 0 Neighbor list builds = 1 Dangerous builds = 0 print "$s" 114 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(11+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(11+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(11+16))-floor(1.2^(11+16-1)) variable s equal $s+$m variable s equal 114+$m variable s equal 114+23 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 137 sort id thermo $s thermo 137 run $m run 23 Memory usage per processor = 6.10764 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 114 0.56300169 0.49684724 -6.2352931 0.56282575 -5.6724674 0 0 -6.2352931 16.189028 16.189028 16.189028 4242.8952 1.131303 137 0.55471021 -0.020533408 -6.2280604 0.55453687 -5.6735236 0 0 -6.2280604 16.1778 16.1778 16.1778 4234.0732 1.1336601 Loop time of 0.0847861 on 4 procs for 23 steps with 4800 atoms Performance: 117189.079 tau/day, 271.271 timesteps/s 86.1% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027352 | 0.027937 | 0.028525 | 0.3 | 32.95 Bond | 2.861e-06 | 3.6955e-06 | 4.2915e-06 | 0.0 | 0.00 Neigh | 0.009563 | 0.0097976 | 0.010223 | 0.3 | 11.56 Comm | 0.0059097 | 0.0067668 | 0.0075188 | 0.9 | 7.98 Output | 0.002609 | 0.0026128 | 0.0026212 | 0.0 | 3.08 Modify | 0.033544 | 0.034342 | 0.036628 | 0.7 | 40.50 Other | | 0.003326 | | | 3.92 Nlocal: 1200 ave 1219 max 1180 min Histogram: 1 0 0 1 0 0 0 1 0 1 Nghost: 3430.5 ave 3446 max 3419 min Histogram: 1 1 0 0 0 1 0 0 0 1 Neighs: 60806.5 ave 62453 max 59345 min Histogram: 2 0 0 0 0 0 0 0 1 1 Total # of neighbors = 243226 Ave neighs/atom = 50.6721 Ave special neighs/atom = 0 Neighbor list builds = 2 Dangerous builds = 0 print "$s" 137 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(12+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(12+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(12+16))-floor(1.2^(12+16-1)) variable s equal $s+$m variable s equal 137+$m variable s equal 137+27 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 164 sort id thermo $s thermo 164 run $m run 27 Memory usage per processor = 6.10764 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 137 0.55471021 -0.43565664 -6.2280604 0.55453687 -5.6735236 0 0 -6.2280604 16.1778 16.1778 16.1778 4234.0732 1.1336601 164 0.55019612 0.18436659 -6.2242662 0.55002418 -5.674242 0 0 -6.2242662 16.164195 16.164195 16.164195 4223.4001 1.136525 Loop time of 0.0934553 on 4 procs for 27 steps with 4800 atoms Performance: 124808.311 tau/day, 288.908 timesteps/s 86.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032102 | 0.032783 | 0.033564 | 0.4 | 35.08 Bond | 0 | 1.967e-06 | 5.0068e-06 | 0.2 | 0.00 Neigh | 0.0095332 | 0.0098116 | 0.010229 | 0.3 | 10.50 Comm | 0.0066924 | 0.0076992 | 0.0087385 | 1.0 | 8.24 Output | 0.0026319 | 0.0026354 | 0.002641 | 0.0 | 2.82 Modify | 0.039263 | 0.039349 | 0.039426 | 0.0 | 42.10 Other | | 0.001175 | | | 1.26 Nlocal: 1200 ave 1218 max 1184 min Histogram: 1 0 0 1 0 1 0 0 0 1 Nghost: 3437.5 ave 3452 max 3421 min Histogram: 1 0 0 1 0 0 0 1 0 1 Neighs: 60899.2 ave 62199 max 59548 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 243597 Ave neighs/atom = 50.7494 Ave special neighs/atom = 0 Neighbor list builds = 2 Dangerous builds = 0 print "$s" 164 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(13+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(13+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(13+16))-floor(1.2^(13+16-1)) variable s equal $s+$m variable s equal 164+$m variable s equal 164+33 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 197 sort id thermo $s thermo 197 run $m run 33 Memory usage per processor = 6.10764 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 164 0.55019612 0.52198904 -6.2242662 0.55002418 -5.674242 0 0 -6.2242662 16.164195 16.164195 16.164195 4223.4001 1.136525 197 0.54786343 0.088322465 -6.2231252 0.54769222 -5.675433 0 0 -6.2231252 16.16987 16.16987 16.16987 4227.85 1.1353288 Loop time of 0.116463 on 4 procs for 33 steps with 4800 atoms Performance: 122407.969 tau/day, 283.352 timesteps/s 89.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038954 | 0.039989 | 0.040867 | 0.4 | 34.34 Bond | 0 | 3.2187e-06 | 5.722e-06 | 0.1 | 0.00 Neigh | 0.014211 | 0.014701 | 0.01537 | 0.3 | 12.62 Comm | 0.0083277 | 0.0096557 | 0.011248 | 1.2 | 8.29 Output | 0.002624 | 0.002627 | 0.0026319 | 0.0 | 2.26 Modify | 0.047929 | 0.04804 | 0.048162 | 0.0 | 41.25 Other | | 0.001447 | | | 1.24 Nlocal: 1200 ave 1218 max 1183 min Histogram: 1 0 0 1 0 1 0 0 0 1 Nghost: 3433 ave 3446 max 3420 min Histogram: 1 0 0 0 0 2 0 0 0 1 Neighs: 60910 ave 62323 max 59652 min Histogram: 2 0 0 0 0 0 0 1 0 1 Total # of neighbors = 243640 Ave neighs/atom = 50.7583 Ave special neighs/atom = 0 Neighbor list builds = 3 Dangerous builds = 0 print "$s" 197 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(14+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(14+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(14+16))-floor(1.2^(14+16-1)) variable s equal $s+$m variable s equal 197+$m variable s equal 197+40 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 237 sort id thermo $s thermo 237 run $m run 40 Memory usage per processor = 6.10764 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 197 0.54786343 0.20259204 -6.2231252 0.54769222 -5.675433 0 0 -6.2231252 16.16987 16.16987 16.16987 4227.85 1.1353288 237 0.54214286 -0.14032927 -6.2186566 0.54197344 -5.6766831 0 0 -6.2186566 16.187898 16.187898 16.187898 4242.0069 1.1315399 Loop time of 0.136857 on 4 procs for 40 steps with 4800 atoms Performance: 126262.875 tau/day, 292.275 timesteps/s 87.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046926 | 0.048291 | 0.049548 | 0.5 | 35.29 Bond | 4.0531e-06 | 6.1393e-06 | 8.8215e-06 | 0.1 | 0.00 Neigh | 0.014217 | 0.014756 | 0.015357 | 0.3 | 10.78 Comm | 0.010144 | 0.01143 | 0.013473 | 1.3 | 8.35 Output | 0.0026269 | 0.0026303 | 0.0026362 | 0.0 | 1.92 Modify | 0.057801 | 0.058017 | 0.058193 | 0.1 | 42.39 Other | | 0.001727 | | | 1.26 Nlocal: 1200 ave 1216 max 1170 min Histogram: 1 0 0 0 0 0 0 1 1 1 Nghost: 3438.5 ave 3448 max 3431 min Histogram: 1 1 0 0 0 1 0 0 0 1 Neighs: 60758.8 ave 62643 max 58768 min Histogram: 1 0 0 1 0 0 0 1 0 1 Total # of neighbors = 243035 Ave neighs/atom = 50.6323 Ave special neighs/atom = 0 Neighbor list builds = 3 Dangerous builds = 0 print "$s" 237 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(15+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(15+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(15+16))-floor(1.2^(15+16-1)) variable s equal $s+$m variable s equal 237+$m variable s equal 237+47 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 284 sort id thermo $s thermo 284 run $m run 47 Memory usage per processor = 6.10767 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 237 0.54214286 0.15628457 -6.2186566 0.54197344 -5.6766831 0 0 -6.2186566 16.187898 16.187898 16.187898 4242.0069 1.1315399 284 0.54928982 0.043496503 -6.2269995 0.54911817 -5.6778814 0 0 -6.2269995 16.175049 16.175049 16.175049 4231.9136 1.1342387 Loop time of 0.163691 on 4 procs for 47 steps with 4800 atoms Performance: 124038.416 tau/day, 287.126 timesteps/s 86.4% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054626 | 0.056533 | 0.058253 | 0.6 | 34.54 Bond | 4.2915e-06 | 5.9605e-06 | 8.8215e-06 | 0.1 | 0.00 Neigh | 0.018895 | 0.019698 | 0.02057 | 0.4 | 12.03 Comm | 0.011973 | 0.014036 | 0.01688 | 1.7 | 8.57 Output | 0.002645 | 0.002648 | 0.002655 | 0.0 | 1.62 Modify | 0.068372 | 0.068602 | 0.068896 | 0.1 | 41.91 Other | | 0.002168 | | | 1.32 Nlocal: 1200 ave 1225 max 1175 min Histogram: 1 0 0 1 0 0 1 0 0 1 Nghost: 3435 ave 3448 max 3423 min Histogram: 1 0 0 1 0 0 1 0 0 1 Neighs: 60759.2 ave 62478 max 58944 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 243037 Ave neighs/atom = 50.6327 Ave special neighs/atom = 0 Neighbor list builds = 4 Dangerous builds = 0 print "$s" 284 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(16+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(16+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(16+16))-floor(1.2^(16+16-1)) variable s equal $s+$m variable s equal 284+$m variable s equal 284+57 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 341 sort id thermo $s thermo 341 run $m run 57 Memory usage per processor = 6.10778 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 284 0.54928982 0.11765513 -6.2269995 0.54911817 -5.6778814 0 0 -6.2269995 16.175049 16.175049 16.175049 4231.9136 1.1342387 341 0.54765143 0.025078344 -6.226166 0.54748029 -5.6786857 0 0 -6.226166 16.171098 16.171098 16.171098 4228.8138 1.1350701 Loop time of 0.198383 on 4 procs for 57 steps with 4800 atoms Performance: 124123.555 tau/day, 287.323 timesteps/s 89.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066386 | 0.068749 | 0.070796 | 0.7 | 34.65 Bond | 4.2915e-06 | 9.4175e-06 | 1.2398e-05 | 0.1 | 0.00 Neigh | 0.023632 | 0.024635 | 0.025801 | 0.5 | 12.42 Comm | 0.01425 | 0.01713 | 0.020616 | 2.0 | 8.63 Output | 0.002615 | 0.0026178 | 0.002625 | 0.0 | 1.32 Modify | 0.08247 | 0.082744 | 0.082986 | 0.1 | 41.71 Other | | 0.002497 | | | 1.26 Nlocal: 1200 ave 1218 max 1174 min Histogram: 1 0 0 1 0 0 0 0 0 2 Nghost: 3442.75 ave 3453 max 3435 min Histogram: 2 0 0 0 0 0 1 0 0 1 Neighs: 60900.8 ave 62985 max 59073 min Histogram: 2 0 0 0 0 0 0 0 1 1 Total # of neighbors = 243603 Ave neighs/atom = 50.7506 Ave special neighs/atom = 0 Neighbor list builds = 5 Dangerous builds = 0 print "$s" 341 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(17+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(17+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(17+16))-floor(1.2^(17+16-1)) variable s equal $s+$m variable s equal 341+$m variable s equal 341+69 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 410 sort id thermo $s thermo 410 run $m run 69 Memory usage per processor = 6.10778 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 341 0.54765143 0.021646731 -6.226166 0.54748029 -5.6786857 0 0 -6.226166 16.171098 16.171098 16.171098 4228.8138 1.1350701 410 0.54568617 -0.040712845 -6.2247377 0.54551564 -5.6792221 0 0 -6.2247377 16.181962 16.181962 16.181962 4237.342 1.1327856 Loop time of 0.241207 on 4 procs for 69 steps with 4800 atoms Performance: 123578.257 tau/day, 286.061 timesteps/s 88.6% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080722 | 0.083008 | 0.085397 | 0.8 | 34.41 Bond | 7.1526e-06 | 8.6427e-06 | 1.0014e-05 | 0.0 | 0.00 Neigh | 0.028437 | 0.029516 | 0.030995 | 0.5 | 12.24 Comm | 0.017187 | 0.020869 | 0.024387 | 2.1 | 8.65 Output | 0.002646 | 0.0026492 | 0.0026569 | 0.0 | 1.10 Modify | 0.1019 | 0.10216 | 0.10244 | 0.1 | 42.35 Other | | 0.002998 | | | 1.24 Nlocal: 1200 ave 1225 max 1180 min Histogram: 2 0 0 0 0 0 0 1 0 1 Nghost: 3432.75 ave 3459 max 3419 min Histogram: 1 1 1 0 0 0 0 0 0 1 Neighs: 60707.5 ave 62646 max 58592 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 242830 Ave neighs/atom = 50.5896 Ave special neighs/atom = 0 Neighbor list builds = 6 Dangerous builds = 0 print "$s" 410 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(18+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(18+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(18+16))-floor(1.2^(18+16-1)) variable s equal $s+$m variable s equal 410+$m variable s equal 410+82 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 492 sort id thermo $s thermo 492 run $m run 82 Memory usage per processor = 6.10778 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 410 0.54568617 0.092340782 -6.2247377 0.54551564 -5.6792221 0 0 -6.2247377 16.181962 16.181962 16.181962 4237.342 1.1327856 492 0.54534683 0.068636312 -6.2241367 0.54517641 -5.6789603 0 0 -6.2241367 16.177195 16.177195 16.177195 4233.5988 1.1337872 Loop time of 0.296192 on 4 procs for 82 steps with 4800 atoms Performance: 119598.199 tau/day, 276.848 timesteps/s 86.2% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095855 | 0.098636 | 0.10139 | 0.8 | 33.30 Bond | 3.0994e-06 | 7.689e-06 | 1.0729e-05 | 0.1 | 0.00 Neigh | 0.033157 | 0.034445 | 0.036112 | 0.6 | 11.63 Comm | 0.020488 | 0.024518 | 0.028785 | 2.2 | 8.28 Output | 0.0026011 | 0.0026041 | 0.00261 | 0.0 | 0.88 Modify | 0.13209 | 0.13244 | 0.13279 | 0.1 | 44.72 Other | | 0.003537 | | | 1.19 Nlocal: 1200 ave 1222 max 1175 min Histogram: 1 0 1 0 0 0 0 0 1 1 Nghost: 3422.25 ave 3442 max 3403 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 60798.8 ave 62555 max 59253 min Histogram: 2 0 0 0 0 0 0 0 1 1 Total # of neighbors = 243195 Ave neighs/atom = 50.6656 Ave special neighs/atom = 0 Neighbor list builds = 7 Dangerous builds = 0 print "$s" 492 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(19+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(19+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(19+16))-floor(1.2^(19+16-1)) variable s equal $s+$m variable s equal 492+$m variable s equal 492+98 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 590 sort id thermo $s thermo 590 run $m run 98 Memory usage per processor = 6.10778 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 492 0.54534683 0.14194377 -6.2241367 0.54517641 -5.6789603 0 0 -6.2241367 16.177195 16.177195 16.177195 4233.5988 1.1337872 590 0.55609637 0.2434204 -6.2339034 0.55592259 -5.6779808 0 0 -6.2339034 16.153736 16.153736 16.153736 4215.207 1.1387341 Loop time of 0.340994 on 4 procs for 98 steps with 4800 atoms Performance: 124154.786 tau/day, 287.395 timesteps/s 89.3% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1135 | 0.11798 | 0.12161 | 0.9 | 34.60 Bond | 1.0967e-05 | 1.3351e-05 | 1.5736e-05 | 0.1 | 0.00 Neigh | 0.042412 | 0.04443 | 0.046381 | 0.7 | 13.03 Comm | 0.02528 | 0.029631 | 0.036194 | 2.6 | 8.69 Output | 0.0026379 | 0.0026426 | 0.0026519 | 0.0 | 0.77 Modify | 0.14177 | 0.14213 | 0.14244 | 0.1 | 41.68 Other | | 0.004161 | | | 1.22 Nlocal: 1200 ave 1222 max 1161 min Histogram: 1 0 0 0 0 0 1 0 1 1 Nghost: 3432.75 ave 3449 max 3403 min Histogram: 1 0 0 0 0 0 0 1 1 1 Neighs: 61127.2 ave 63348 max 58721 min Histogram: 1 0 0 1 0 0 0 1 0 1 Total # of neighbors = 244509 Ave neighs/atom = 50.9394 Ave special neighs/atom = 0 Neighbor list builds = 9 Dangerous builds = 0 print "$s" 590 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(20+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(20+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(20+16))-floor(1.2^(20+16-1)) variable s equal $s+$m variable s equal 590+$m variable s equal 590+118 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 708 sort id thermo $s thermo 708 run $m run 118 Memory usage per processor = 6.10778 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 590 0.55609637 0.63245345 -6.2339034 0.55592259 -5.6779808 0 0 -6.2339034 16.153736 16.153736 16.153736 4215.207 1.1387341 708 0.55167893 0.13044663 -6.2291861 0.55150653 -5.6776796 0 0 -6.2291861 16.170382 16.170382 16.170382 4228.2517 1.135221 Loop time of 0.412103 on 4 procs for 118 steps with 4800 atoms Performance: 123697.321 tau/day, 286.336 timesteps/s 88.3% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13644 | 0.14174 | 0.14637 | 1.0 | 34.39 Bond | 8.8215e-06 | 1.0312e-05 | 1.0967e-05 | 0.0 | 0.00 Neigh | 0.051888 | 0.054727 | 0.058434 | 1.0 | 13.28 Comm | 0.030583 | 0.037105 | 0.045417 | 3.1 | 9.00 Output | 0.0026078 | 0.002612 | 0.002619 | 0.0 | 0.63 Modify | 0.17017 | 0.17077 | 0.17123 | 0.1 | 41.44 Other | | 0.005145 | | | 1.25 Nlocal: 1200 ave 1220 max 1161 min Histogram: 1 0 0 0 0 0 0 1 1 1 Nghost: 3428.75 ave 3448 max 3395 min Histogram: 1 0 0 0 0 0 1 0 0 2 Neighs: 60893 ave 63317 max 58354 min Histogram: 1 0 0 1 0 0 0 1 0 1 Total # of neighbors = 243572 Ave neighs/atom = 50.7442 Ave special neighs/atom = 0 Neighbor list builds = 11 Dangerous builds = 0 print "$s" 708 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(21+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(21+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(21+16))-floor(1.2^(21+16-1)) variable s equal $s+$m variable s equal 708+$m variable s equal 708+142 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 850 sort id thermo $s thermo 850 run $m run 142 Memory usage per processor = 6.10794 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 708 0.55167893 0.32729191 -6.2291861 0.55150653 -5.6776796 0 0 -6.2291861 16.170382 16.170382 16.170382 4228.2517 1.135221 850 0.54106716 0.027109415 -6.2145937 0.54089808 -5.6736957 0 0 -6.2145937 16.177517 16.177517 16.177517 4233.8509 1.1337197 Loop time of 0.494555 on 4 procs for 142 steps with 4800 atoms Performance: 124038.664 tau/day, 287.127 timesteps/s 88.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16551 | 0.17113 | 0.17646 | 1.0 | 34.60 Bond | 1.3351e-05 | 1.6749e-05 | 2.0266e-05 | 0.1 | 0.00 Neigh | 0.061565 | 0.064175 | 0.066953 | 0.8 | 12.98 Comm | 0.038107 | 0.043671 | 0.052158 | 2.7 | 8.83 Output | 0.0028481 | 0.0028513 | 0.0028579 | 0.0 | 0.58 Modify | 0.20596 | 0.20655 | 0.20696 | 0.1 | 41.76 Other | | 0.006164 | | | 1.25 Nlocal: 1200 ave 1218 max 1172 min Histogram: 1 0 0 0 0 1 0 0 1 1 Nghost: 3430.25 ave 3454 max 3408 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 60819.2 ave 62612 max 59236 min Histogram: 1 1 0 0 0 0 0 1 0 1 Total # of neighbors = 243277 Ave neighs/atom = 50.6827 Ave special neighs/atom = 0 Neighbor list builds = 13 Dangerous builds = 0 print "$s" 850 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(22+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(22+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(22+16))-floor(1.2^(22+16-1)) variable s equal $s+$m variable s equal 850+$m variable s equal 850+170 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 1020 sort id thermo $s thermo 1020 run $m run 170 Memory usage per processor = 6.10794 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 850 0.54106716 0.55450502 -6.2145937 0.54089808 -5.6736957 0 0 -6.2145937 16.177517 16.177517 16.177517 4233.8509 1.1337197 1020 0.55498823 -0.1746775 -6.220024 0.55481479 -5.6652092 0 0 -6.220024 16.194229 16.194229 16.194229 4246.9864 1.1302132 Loop time of 0.619648 on 4 procs for 170 steps with 4800 atoms Performance: 118518.962 tau/day, 274.349 timesteps/s 85.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1985 | 0.20736 | 0.21947 | 1.8 | 33.46 Bond | 1.6928e-05 | 1.9133e-05 | 2.0504e-05 | 0.0 | 0.00 Neigh | 0.07123 | 0.074153 | 0.077627 | 0.8 | 11.97 Comm | 0.053137 | 0.068584 | 0.081031 | 3.9 | 11.07 Output | 0.0026081 | 0.002611 | 0.002619 | 0.0 | 0.42 Modify | 0.25551 | 0.25701 | 0.25991 | 0.3 | 41.48 Other | | 0.009909 | | | 1.60 Nlocal: 1200 ave 1220 max 1176 min Histogram: 1 0 0 0 1 0 0 1 0 1 Nghost: 3413.5 ave 3428 max 3399 min Histogram: 1 0 0 1 0 0 1 0 0 1 Neighs: 60596.5 ave 62015 max 58995 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 242386 Ave neighs/atom = 50.4971 Ave special neighs/atom = 0 Neighbor list builds = 15 Dangerous builds = 0 print "$s" 1020 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(23+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(23+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(23+16))-floor(1.2^(23+16-1)) variable s equal $s+$m variable s equal 1020+$m variable s equal 1020+204 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 1224 sort id thermo $s thermo 1224 run $m run 204 Memory usage per processor = 6.10794 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 1020 0.55498823 -0.13139207 -6.220024 0.55481479 -5.6652092 0 0 -6.220024 16.194229 16.194229 16.194229 4246.9864 1.1302132 1224 0.54721542 0.080753001 -6.220435 0.54704441 -5.6733906 0 0 -6.220435 16.173114 16.173114 16.173114 4230.3949 1.1346458 Loop time of 0.709087 on 4 procs for 204 steps with 4800 atoms Performance: 124283.707 tau/day, 287.694 timesteps/s 87.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2391 | 0.24514 | 0.25245 | 1.1 | 34.57 Bond | 2.4796e-05 | 2.7359e-05 | 3.1233e-05 | 0.0 | 0.00 Neigh | 0.090658 | 0.09391 | 0.097941 | 0.9 | 13.24 Comm | 0.053641 | 0.061369 | 0.071093 | 3.2 | 8.65 Output | 0.0026078 | 0.0026112 | 0.002619 | 0.0 | 0.37 Modify | 0.29642 | 0.29719 | 0.29814 | 0.1 | 41.91 Other | | 0.008842 | | | 1.25 Nlocal: 1200 ave 1219 max 1179 min Histogram: 1 0 0 1 0 0 0 0 1 1 Nghost: 3426 ave 3448 max 3407 min Histogram: 1 1 0 0 0 0 1 0 0 1 Neighs: 60801.2 ave 63177 max 59238 min Histogram: 1 1 0 0 1 0 0 0 0 1 Total # of neighbors = 243205 Ave neighs/atom = 50.6677 Ave special neighs/atom = 0 Neighbor list builds = 19 Dangerous builds = 0 print "$s" 1224 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(24+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(24+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(24+16))-floor(1.2^(24+16-1)) variable s equal $s+$m variable s equal 1224+$m variable s equal 1224+245 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 1469 sort id thermo $s thermo 1469 run $m run 245 Memory usage per processor = 6.10794 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 1224 0.54721542 -0.024104358 -6.220435 0.54704441 -5.6733906 0 0 -6.220435 16.173114 16.173114 16.173114 4230.3949 1.1346458 1469 0.55558299 -0.13082251 -6.229234 0.55540937 -5.6738246 0 0 -6.229234 16.18533 16.18533 16.18533 4239.9881 1.1320786 Loop time of 0.846458 on 4 procs for 245 steps with 4800 atoms Performance: 125038.697 tau/day, 289.441 timesteps/s 88.6% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28753 | 0.29504 | 0.3035 | 1.2 | 34.86 Bond | 2.4796e-05 | 2.6703e-05 | 2.8849e-05 | 0.0 | 0.00 Neigh | 0.10525 | 0.10881 | 0.11331 | 0.9 | 12.85 Comm | 0.064035 | 0.072911 | 0.084525 | 3.3 | 8.61 Output | 0.0026391 | 0.0026428 | 0.0026491 | 0.0 | 0.31 Modify | 0.35533 | 0.35649 | 0.35758 | 0.1 | 42.12 Other | | 0.01054 | | | 1.24 Nlocal: 1200 ave 1215 max 1180 min Histogram: 1 0 1 0 0 0 0 0 0 2 Nghost: 3440.25 ave 3471 max 3418 min Histogram: 1 0 1 0 1 0 0 0 0 1 Neighs: 60712.8 ave 62782 max 59121 min Histogram: 1 1 0 0 0 0 1 0 0 1 Total # of neighbors = 242851 Ave neighs/atom = 50.594 Ave special neighs/atom = 0 Neighbor list builds = 22 Dangerous builds = 0 print "$s" 1469 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(25+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(25+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(25+16))-floor(1.2^(25+16-1)) variable s equal $s+$m variable s equal 1469+$m variable s equal 1469+294 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 1763 sort id thermo $s thermo 1763 run $m run 294 Memory usage per processor = 6.10794 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 1469 0.55558299 0.56128973 -6.229234 0.55540937 -5.6738246 0 0 -6.229234 16.18533 16.18533 16.18533 4239.9881 1.1320786 1763 0.54889176 0.14466805 -6.2195963 0.54872024 -5.6708761 0 0 -6.2195963 16.17299 16.17299 16.17299 4230.2983 1.1346718 Loop time of 1.02202 on 4 procs for 294 steps with 4800 atoms Performance: 124271.420 tau/day, 287.665 timesteps/s 88.1% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3468 | 0.35466 | 0.36557 | 1.2 | 34.70 Bond | 3.4094e-05 | 3.5405e-05 | 3.6478e-05 | 0.0 | 0.00 Neigh | 0.12975 | 0.13434 | 0.14035 | 1.0 | 13.14 Comm | 0.078999 | 0.089614 | 0.1032 | 3.4 | 8.77 Output | 0.002636 | 0.0026399 | 0.002646 | 0.0 | 0.26 Modify | 0.42663 | 0.4278 | 0.42899 | 0.1 | 41.86 Other | | 0.01293 | | | 1.26 Nlocal: 1200 ave 1219 max 1182 min Histogram: 1 0 0 0 2 0 0 0 0 1 Nghost: 3436.75 ave 3452 max 3415 min Histogram: 1 0 0 0 0 0 1 1 0 1 Neighs: 60942.2 ave 63104 max 59677 min Histogram: 2 0 0 1 0 0 0 0 0 1 Total # of neighbors = 243769 Ave neighs/atom = 50.7852 Ave special neighs/atom = 0 Neighbor list builds = 27 Dangerous builds = 0 print "$s" 1763 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(26+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(26+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(26+16))-floor(1.2^(26+16-1)) variable s equal $s+$m variable s equal 1763+$m variable s equal 1763+353 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 2116 sort id thermo $s thermo 2116 run $m run 353 Memory usage per processor = 6.10794 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 1763 0.54889176 0.82611442 -6.2195963 0.54872024 -5.6708761 0 0 -6.2195963 16.17299 16.17299 16.17299 4230.2983 1.1346718 2116 0.53903103 0.10147254 -6.2122568 0.53886258 -5.6733942 0 0 -6.2122568 16.182071 16.182071 16.182071 4237.4276 1.1327627 Loop time of 1.22329 on 4 procs for 353 steps with 4800 atoms Performance: 124660.416 tau/day, 288.566 timesteps/s 88.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41259 | 0.42443 | 0.43792 | 1.6 | 34.70 Bond | 3.6478e-05 | 3.7611e-05 | 4.0054e-05 | 0.0 | 0.00 Neigh | 0.15262 | 0.15896 | 0.16686 | 1.3 | 12.99 Comm | 0.093056 | 0.10718 | 0.12612 | 4.4 | 8.76 Output | 0.002599 | 0.002602 | 0.0026112 | 0.0 | 0.21 Modify | 0.5121 | 0.514 | 0.51659 | 0.2 | 42.02 Other | | 0.01608 | | | 1.31 Nlocal: 1200 ave 1216 max 1172 min Histogram: 1 0 0 0 0 1 0 0 0 2 Nghost: 3426.75 ave 3444 max 3410 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 60755.8 ave 62804 max 58919 min Histogram: 1 0 1 0 0 0 1 0 0 1 Total # of neighbors = 243023 Ave neighs/atom = 50.6298 Ave special neighs/atom = 0 Neighbor list builds = 32 Dangerous builds = 0 print "$s" 2116 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(27+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(27+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(27+16))-floor(1.2^(27+16-1)) variable s equal $s+$m variable s equal 2116+$m variable s equal 2116+423 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 2539 sort id thermo $s thermo 2539 run $m run 423 Memory usage per processor = 6.10794 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 2116 0.53903103 -0.085044361 -6.2122568 0.53886258 -5.6733942 0 0 -6.2122568 16.182071 16.182071 16.182071 4237.4276 1.1327627 2539 0.5590265 -0.085100512 -6.2343325 0.5588518 -5.6754807 0 0 -6.2343325 16.17837 16.17837 16.17837 4234.5211 1.1335402 Loop time of 1.46968 on 4 procs for 423 steps with 4800 atoms Performance: 124337.315 tau/day, 287.818 timesteps/s 88.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49912 | 0.51162 | 0.52651 | 1.5 | 34.81 Bond | 4.22e-05 | 4.6968e-05 | 5.3167e-05 | 0.1 | 0.00 Neigh | 0.1873 | 0.19399 | 0.20258 | 1.3 | 13.20 Comm | 0.11227 | 0.12752 | 0.14765 | 4.3 | 8.68 Output | 0.002619 | 0.0026221 | 0.0026271 | 0.0 | 0.18 Modify | 0.61426 | 0.61601 | 0.61784 | 0.2 | 41.91 Other | | 0.01787 | | | 1.22 Nlocal: 1200 ave 1216 max 1181 min Histogram: 1 0 1 0 0 0 0 0 0 2 Nghost: 3455 ave 3477 max 3441 min Histogram: 1 1 0 0 1 0 0 0 0 1 Neighs: 60825.5 ave 62677 max 59324 min Histogram: 1 1 0 0 0 0 1 0 0 1 Total # of neighbors = 243302 Ave neighs/atom = 50.6879 Ave special neighs/atom = 0 Neighbor list builds = 39 Dangerous builds = 0 print "$s" 2539 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(28+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(28+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(28+16))-floor(1.2^(28+16-1)) variable s equal $s+$m variable s equal 2539+$m variable s equal 2539+508 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 3047 sort id thermo $s thermo 3047 run $m run 508 Memory usage per processor = 6.10794 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 2539 0.5590265 0.12168644 -6.2343325 0.5588518 -5.6754807 0 0 -6.2343325 16.17837 16.17837 16.17837 4234.5211 1.1335402 3047 0.53817861 -0.30191363 -6.2159167 0.53801043 -5.6779063 0 0 -6.2159167 16.20418 16.20418 16.20418 4254.8201 1.1281323 Loop time of 1.76438 on 4 procs for 508 steps with 4800 atoms Performance: 124381.371 tau/day, 287.920 timesteps/s 88.6% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59911 | 0.61334 | 0.63256 | 1.7 | 34.76 Bond | 6.1274e-05 | 6.6936e-05 | 7.4625e-05 | 0.1 | 0.00 Neigh | 0.22569 | 0.23358 | 0.24322 | 1.3 | 13.24 Comm | 0.13218 | 0.15259 | 0.17548 | 4.7 | 8.65 Output | 0.0029018 | 0.0029061 | 0.0029149 | 0.0 | 0.16 Modify | 0.73724 | 0.7398 | 0.74238 | 0.2 | 41.93 Other | | 0.0221 | | | 1.25 Nlocal: 1200 ave 1217 max 1187 min Histogram: 1 0 1 0 0 1 0 0 0 1 Nghost: 3423.25 ave 3452 max 3398 min Histogram: 2 0 0 0 0 0 0 1 0 1 Neighs: 60474 ave 62356 max 59274 min Histogram: 2 0 0 0 0 1 0 0 0 1 Total # of neighbors = 241896 Ave neighs/atom = 50.395 Ave special neighs/atom = 0 Neighbor list builds = 47 Dangerous builds = 0 print "$s" 3047 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(29+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(29+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(29+16))-floor(1.2^(29+16-1)) variable s equal $s+$m variable s equal 3047+$m variable s equal 3047+610 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 3657 sort id thermo $s thermo 3657 run $m run 610 Memory usage per processor = 6.10794 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 3047 0.53817861 -0.37393186 -6.2159167 0.53801043 -5.6779063 0 0 -6.2159167 16.20418 16.20418 16.20418 4254.8201 1.1281323 3657 0.55629457 0.11268744 -6.2139168 0.55612073 -5.6577961 0 0 -6.2139168 16.178706 16.178706 16.178706 4234.7848 1.1334696 Loop time of 2.1307 on 4 procs for 610 steps with 4800 atoms Performance: 123677.738 tau/day, 286.291 timesteps/s 87.6% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71958 | 0.73759 | 0.7597 | 1.8 | 34.62 Bond | 6.5327e-05 | 7.4506e-05 | 8.1301e-05 | 0.1 | 0.00 Neigh | 0.27884 | 0.28849 | 0.29892 | 1.3 | 13.54 Comm | 0.16052 | 0.1852 | 0.21328 | 5.1 | 8.69 Output | 0.0026278 | 0.0026302 | 0.0026369 | 0.0 | 0.12 Modify | 0.8873 | 0.88981 | 0.89274 | 0.2 | 41.76 Other | | 0.0269 | | | 1.26 Nlocal: 1200 ave 1216 max 1176 min Histogram: 1 0 0 0 1 0 0 0 0 2 Nghost: 3429.25 ave 3440 max 3418 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 60699 ave 62410 max 59353 min Histogram: 2 0 0 0 0 0 0 1 0 1 Total # of neighbors = 242796 Ave neighs/atom = 50.5825 Ave special neighs/atom = 0 Neighbor list builds = 58 Dangerous builds = 0 print "$s" 3657 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(30+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(30+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(30+16))-floor(1.2^(30+16-1)) variable s equal $s+$m variable s equal 3657+$m variable s equal 3657+731 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 4388 sort id thermo $s thermo 4388 run $m run 731 Memory usage per processor = 6.10821 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 3657 0.55629457 0.36829213 -6.2139168 0.55612073 -5.6577961 0 0 -6.2139168 16.178706 16.178706 16.178706 4234.7848 1.1334696 4388 0.5451039 0.044462129 -6.2162838 0.54493355 -5.6713503 0 0 -6.2162838 16.18548 16.18548 16.18548 4240.1064 1.1320471 Loop time of 2.54156 on 4 procs for 731 steps with 4800 atoms Performance: 124251.183 tau/day, 287.618 timesteps/s 88.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86238 | 0.88231 | 0.90384 | 1.8 | 34.72 Bond | 8.6546e-05 | 9.501e-05 | 0.00010085 | 0.1 | 0.00 Neigh | 0.33211 | 0.34287 | 0.35731 | 1.6 | 13.49 Comm | 0.19329 | 0.21875 | 0.251 | 5.1 | 8.61 Output | 0.0025959 | 0.0026018 | 0.0026121 | 0.0 | 0.10 Modify | 1.0619 | 1.0644 | 1.0671 | 0.2 | 41.88 Other | | 0.03051 | | | 1.20 Nlocal: 1200 ave 1214 max 1188 min Histogram: 2 0 0 0 0 0 0 0 1 1 Nghost: 3434.5 ave 3456 max 3423 min Histogram: 2 0 0 1 0 0 0 0 0 1 Neighs: 60755.5 ave 62633 max 59210 min Histogram: 1 0 1 0 0 1 0 0 0 1 Total # of neighbors = 243022 Ave neighs/atom = 50.6296 Ave special neighs/atom = 0 Neighbor list builds = 69 Dangerous builds = 0 print "$s" 4388 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(31+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(31+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(31+16))-floor(1.2^(31+16-1)) variable s equal $s+$m variable s equal 4388+$m variable s equal 4388+878 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 5266 sort id thermo $s thermo 5266 run $m run 878 Memory usage per processor = 6.10821 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 4388 0.5451039 -0.047041273 -6.2162838 0.54493355 -5.6713503 0 0 -6.2162838 16.18548 16.18548 16.18548 4240.1064 1.1320471 5266 0.55682208 -0.068885499 -6.2235099 0.55664807 -5.6668618 0 0 -6.2235099 16.184708 16.184708 16.184708 4239.4998 1.132209 Loop time of 3.05159 on 4 procs for 878 steps with 4800 atoms Performance: 124294.732 tau/day, 287.719 timesteps/s 88.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0404 | 1.061 | 1.0854 | 1.8 | 34.77 Bond | 9.5844e-05 | 0.0001089 | 0.00012159 | 0.1 | 0.00 Neigh | 0.39694 | 0.40803 | 0.42487 | 1.6 | 13.37 Comm | 0.23462 | 0.2638 | 0.29739 | 5.2 | 8.64 Output | 0.00261 | 0.0026159 | 0.0026259 | 0.0 | 0.09 Modify | 1.2745 | 1.278 | 1.2826 | 0.3 | 41.88 Other | | 0.03802 | | | 1.25 Nlocal: 1200 ave 1212 max 1185 min Histogram: 1 0 1 0 0 0 0 0 0 2 Nghost: 3443.25 ave 3462 max 3433 min Histogram: 2 0 0 1 0 0 0 0 0 1 Neighs: 60633.2 ave 62506 max 59213 min Histogram: 2 0 0 0 0 0 1 0 0 1 Total # of neighbors = 242533 Ave neighs/atom = 50.5277 Ave special neighs/atom = 0 Neighbor list builds = 82 Dangerous builds = 0 print "$s" 5266 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(32+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(32+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(32+16))-floor(1.2^(32+16-1)) variable s equal $s+$m variable s equal 5266+$m variable s equal 5266+1053 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 6319 sort id thermo $s thermo 6319 run $m run 1053 Memory usage per processor = 6.10821 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 5266 0.55682208 -0.31435464 -6.2235099 0.55664807 -5.6668618 0 0 -6.2235099 16.184708 16.184708 16.184708 4239.4998 1.132209 6319 0.55720475 0.045404911 -6.2037481 0.55703063 -5.6467175 0 0 -6.2037481 16.184232 16.184232 16.184232 4239.1257 1.132309 Loop time of 3.67233 on 4 procs for 1053 steps with 4800 atoms Performance: 123871.136 tau/day, 286.739 timesteps/s 88.6% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2435 | 1.2736 | 1.3102 | 2.3 | 34.68 Bond | 0.00010943 | 0.00012642 | 0.00014496 | 0.1 | 0.00 Neigh | 0.48399 | 0.4987 | 0.5189 | 1.8 | 13.58 Comm | 0.2789 | 0.31617 | 0.36281 | 6.5 | 8.61 Output | 0.0026159 | 0.0026187 | 0.002624 | 0.0 | 0.07 Modify | 1.5298 | 1.5343 | 1.5406 | 0.3 | 41.78 Other | | 0.04682 | | | 1.28 Nlocal: 1200 ave 1221 max 1178 min Histogram: 1 0 0 1 0 0 0 1 0 1 Nghost: 3444 ave 3466 max 3410 min Histogram: 1 0 0 0 0 1 0 0 0 2 Neighs: 60739.5 ave 63235 max 59278 min Histogram: 2 0 0 0 1 0 0 0 0 1 Total # of neighbors = 242958 Ave neighs/atom = 50.6163 Ave special neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 0 print "$s" 6319 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(33+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(33+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(33+16))-floor(1.2^(33+16-1)) variable s equal $s+$m variable s equal 6319+$m variable s equal 6319+1264 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 7583 sort id thermo $s thermo 7583 run $m run 1264 Memory usage per processor = 6.10821 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 6319 0.55720475 0.18348887 -6.2037481 0.55703063 -5.6467175 0 0 -6.2037481 16.184232 16.184232 16.184232 4239.1257 1.132309 7583 0.54228862 0.038773758 -6.2142464 0.54211915 -5.6721273 0 0 -6.2142464 16.185372 16.185372 16.185372 4240.0211 1.1320698 Loop time of 4.42071 on 4 procs for 1264 steps with 4800 atoms Performance: 123520.534 tau/day, 285.927 timesteps/s 88.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4924 | 1.5306 | 1.5842 | 2.9 | 34.62 Bond | 0.00014663 | 0.00015014 | 0.00015783 | 0.0 | 0.00 Neigh | 0.57901 | 0.59955 | 0.62052 | 1.9 | 13.56 Comm | 0.33009 | 0.38898 | 0.44976 | 7.8 | 8.80 Output | 0.0028851 | 0.0028878 | 0.002893 | 0.0 | 0.07 Modify | 1.8391 | 1.8439 | 1.8491 | 0.3 | 41.71 Other | | 0.05466 | | | 1.24 Nlocal: 1200 ave 1217 max 1186 min Histogram: 1 0 0 1 1 0 0 0 0 1 Nghost: 3442.75 ave 3465 max 3412 min Histogram: 1 0 0 1 0 0 0 0 0 2 Neighs: 60722.2 ave 62876 max 59485 min Histogram: 2 0 0 1 0 0 0 0 0 1 Total # of neighbors = 242889 Ave neighs/atom = 50.6019 Ave special neighs/atom = 0 Neighbor list builds = 120 Dangerous builds = 0 print "$s" 7583 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(34+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(34+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(34+16))-floor(1.2^(34+16-1)) variable s equal $s+$m variable s equal 7583+$m variable s equal 7583+1517 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 9100 sort id thermo $s thermo 9100 run $m run 1517 Memory usage per processor = 6.10821 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 7583 0.54228862 -0.049924435 -6.2142464 0.54211915 -5.6721273 0 0 -6.2142464 16.185372 16.185372 16.185372 4240.0211 1.1320698 9100 0.55208348 0.16187725 -6.2207965 0.55191095 -5.6688856 0 0 -6.2207965 16.171252 16.171252 16.171252 4228.9342 1.1350378 Loop time of 5.2889 on 4 procs for 1517 steps with 4800 atoms Performance: 123909.314 tau/day, 286.827 timesteps/s 87.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8023 | 1.8385 | 1.8993 | 2.9 | 34.76 Bond | 0.0001626 | 0.00018436 | 0.00019526 | 0.1 | 0.00 Neigh | 0.67811 | 0.70092 | 0.7311 | 2.3 | 13.25 Comm | 0.40559 | 0.46903 | 0.52983 | 7.9 | 8.87 Output | 0.0026159 | 0.0026207 | 0.0026269 | 0.0 | 0.05 Modify | 2.2054 | 2.2114 | 2.2189 | 0.4 | 41.81 Other | | 0.06624 | | | 1.25 Nlocal: 1200 ave 1214 max 1188 min Histogram: 2 0 0 0 0 0 0 1 0 1 Nghost: 3439.5 ave 3458 max 3417 min Histogram: 1 0 0 1 0 0 0 0 1 1 Neighs: 60842.5 ave 63179 max 59175 min Histogram: 1 1 0 0 1 0 0 0 0 1 Total # of neighbors = 243370 Ave neighs/atom = 50.7021 Ave special neighs/atom = 0 Neighbor list builds = 140 Dangerous builds = 0 print "$s" 9100 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(35+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(35+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(35+16))-floor(1.2^(35+16-1)) variable s equal $s+$m variable s equal 9100+$m variable s equal 9100+1820 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 10920 sort id thermo $s thermo 10920 run $m run 1820 Memory usage per processor = 6.10821 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 9100 0.55208348 -0.21598474 -6.2207965 0.55191095 -5.6688856 0 0 -6.2207965 16.171252 16.171252 16.171252 4228.9342 1.1350378 10920 0.56584105 -0.023605917 -6.2421819 0.56566423 -5.6765177 0 0 -6.2421819 16.180756 16.180756 16.180756 4236.3948 1.1330389 Loop time of 6.41235 on 4 procs for 1820 steps with 4800 atoms Performance: 122613.425 tau/day, 283.827 timesteps/s 87.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1564 | 2.212 | 2.2765 | 3.2 | 34.50 Bond | 0.00018954 | 0.00020891 | 0.00021648 | 0.1 | 0.00 Neigh | 0.8482 | 0.87006 | 0.90353 | 2.2 | 13.57 Comm | 0.50684 | 0.57243 | 0.63707 | 8.5 | 8.93 Output | 0.002902 | 0.0029055 | 0.002913 | 0.0 | 0.05 Modify | 2.6509 | 2.6637 | 2.6773 | 0.6 | 41.54 Other | | 0.09101 | | | 1.42 Nlocal: 1200 ave 1213 max 1187 min Histogram: 1 0 0 1 0 0 1 0 0 1 Nghost: 3428.75 ave 3449 max 3402 min Histogram: 1 0 1 0 0 0 0 0 0 2 Neighs: 60791.5 ave 62233 max 59075 min Histogram: 1 0 0 1 0 0 0 0 1 1 Total # of neighbors = 243166 Ave neighs/atom = 50.6596 Ave special neighs/atom = 0 Neighbor list builds = 174 Dangerous builds = 0 print "$s" 10920 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(36+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(36+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(36+16))-floor(1.2^(36+16-1)) variable s equal $s+$m variable s equal 10920+$m variable s equal 10920+2184 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 13104 sort id thermo $s thermo 13104 run $m run 2184 Memory usage per processor = 6.10821 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 10920 0.56584105 -0.26930144 -6.2421819 0.56566423 -5.6765177 0 0 -6.2421819 16.180756 16.180756 16.180756 4236.3948 1.1330389 13104 0.54441399 -0.17236545 -6.2156245 0.54424386 -5.6713806 0 0 -6.2156245 16.199537 16.199537 16.199537 4251.1637 1.1291026 Loop time of 7.63473 on 4 procs for 2184 steps with 4800 atoms Performance: 123578.374 tau/day, 286.061 timesteps/s 88.1% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5896 | 2.6449 | 2.7166 | 3.2 | 34.64 Bond | 0.00025249 | 0.00026906 | 0.00028658 | 0.1 | 0.00 Neigh | 1.011 | 1.0356 | 1.0767 | 2.4 | 13.56 Comm | 0.5876 | 0.65917 | 0.73216 | 8.6 | 8.63 Output | 0.0028701 | 0.002874 | 0.002882 | 0.0 | 0.04 Modify | 3.1791 | 3.1888 | 3.1977 | 0.4 | 41.77 Other | | 0.1031 | | | 1.35 Nlocal: 1200 ave 1205 max 1194 min Histogram: 1 0 1 0 0 0 0 0 0 2 Nghost: 3434.25 ave 3450 max 3415 min Histogram: 1 0 0 1 0 0 0 0 1 1 Neighs: 60510.2 ave 62385 max 59489 min Histogram: 1 1 0 1 0 0 0 0 0 1 Total # of neighbors = 242041 Ave neighs/atom = 50.4252 Ave special neighs/atom = 0 Neighbor list builds = 208 Dangerous builds = 0 print "$s" 13104 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(37+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(37+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(37+16))-floor(1.2^(37+16-1)) variable s equal $s+$m variable s equal 13104+$m variable s equal 13104+2621 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 15725 sort id thermo $s thermo 15725 run $m run 2621 Memory usage per processor = 6.10821 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 13104 0.54441399 -0.095802436 -6.2156245 0.54424386 -5.6713806 0 0 -6.2156245 16.199537 16.199537 16.199537 4251.1637 1.1291026 15725 0.55336524 -0.10795822 -6.2277793 0.55319231 -5.674587 0 0 -6.2277793 16.185617 16.185617 16.185617 4240.2139 1.1320184 Loop time of 9.11852 on 4 procs for 2621 steps with 4800 atoms Performance: 124172.813 tau/day, 287.437 timesteps/s 88.6% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1099 | 3.1747 | 3.2565 | 3.2 | 34.82 Bond | 0.0002799 | 0.00031066 | 0.00033545 | 0.1 | 0.00 Neigh | 1.202 | 1.2256 | 1.2734 | 2.5 | 13.44 Comm | 0.70866 | 0.78554 | 0.86657 | 8.6 | 8.61 Output | 0.0026271 | 0.0026305 | 0.0026369 | 0.0 | 0.03 Modify | 3.8099 | 3.8172 | 3.8282 | 0.4 | 41.86 Other | | 0.1125 | | | 1.23 Nlocal: 1200 ave 1213 max 1186 min Histogram: 1 0 0 0 1 0 1 0 0 1 Nghost: 3423.5 ave 3440 max 3406 min Histogram: 1 0 0 0 1 1 0 0 0 1 Neighs: 60729.2 ave 62491 max 58676 min Histogram: 1 0 0 0 0 1 1 0 0 1 Total # of neighbors = 242917 Ave neighs/atom = 50.6077 Ave special neighs/atom = 0 Neighbor list builds = 246 Dangerous builds = 0 print "$s" 15725 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(38+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(38+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(38+16))-floor(1.2^(38+16-1)) variable s equal $s+$m variable s equal 15725+$m variable s equal 15725+3145 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 18870 sort id thermo $s thermo 18870 run $m run 3145 Memory usage per processor = 6.10821 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 15725 0.55336524 0.42694005 -6.2277793 0.55319231 -5.674587 0 0 -6.2277793 16.185617 16.185617 16.185617 4240.2139 1.1320184 18870 0.56186499 0.0810749 -6.217792 0.56168941 -5.6561025 0 0 -6.217792 16.185389 16.185389 16.185389 4240.0346 1.1320662 Loop time of 11.0072 on 4 procs for 3145 steps with 4800 atoms Performance: 123432.213 tau/day, 285.723 timesteps/s 88.4% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7012 | 3.8112 | 3.9339 | 4.4 | 34.63 Bond | 0.00033355 | 0.00036287 | 0.00039101 | 0.1 | 0.00 Neigh | 1.4505 | 1.4808 | 1.54 | 2.9 | 13.45 Comm | 0.8453 | 0.96739 | 1.108 | 11.2 | 8.79 Output | 0.0028958 | 0.0028989 | 0.0029049 | 0.0 | 0.03 Modify | 4.575 | 4.5943 | 4.6145 | 0.7 | 41.74 Other | | 0.1502 | | | 1.36 Nlocal: 1200 ave 1216 max 1193 min Histogram: 2 1 0 0 0 0 0 0 0 1 Nghost: 3435.25 ave 3452 max 3408 min Histogram: 1 0 0 0 0 1 0 0 0 2 Neighs: 60768 ave 61809 max 59459 min Histogram: 1 0 0 0 1 0 0 0 1 1 Total # of neighbors = 243072 Ave neighs/atom = 50.64 Ave special neighs/atom = 0 Neighbor list builds = 297 Dangerous builds = 0 print "$s" 18870 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(39+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(39+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(39+16))-floor(1.2^(39+16-1)) variable s equal $s+$m variable s equal 18870+$m variable s equal 18870+3774 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 22644 sort id thermo $s thermo 22644 run $m run 3774 Memory usage per processor = 6.10821 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 18870 0.56186499 -0.10775607 -6.217792 0.56168941 -5.6561025 0 0 -6.217792 16.185389 16.185389 16.185389 4240.0346 1.1320662 22644 0.55802671 0.083330654 -6.2078027 0.55785232 -5.6499503 0 0 -6.2078027 16.188485 16.188485 16.188485 4242.4686 1.1314167 Loop time of 13.1079 on 4 procs for 3774 steps with 4800 atoms Performance: 124380.876 tau/day, 287.919 timesteps/s 88.3% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4203 | 4.5601 | 4.7057 | 4.9 | 34.79 Bond | 0.00037956 | 0.00043005 | 0.00047922 | 0.2 | 0.00 Neigh | 1.7267 | 1.766 | 1.8318 | 3.2 | 13.47 Comm | 0.98281 | 1.1426 | 1.3228 | 13.0 | 8.72 Output | 0.0029001 | 0.0029033 | 0.0029099 | 0.0 | 0.02 Modify | 5.4563 | 5.4697 | 5.4877 | 0.6 | 41.73 Other | | 0.1662 | | | 1.27 Nlocal: 1200 ave 1216 max 1185 min Histogram: 1 0 1 0 0 0 1 0 0 1 Nghost: 3418 ave 3425 max 3409 min Histogram: 1 0 0 0 0 1 0 1 0 1 Neighs: 60686 ave 62619 max 58904 min Histogram: 1 0 1 0 0 0 1 0 0 1 Total # of neighbors = 242744 Ave neighs/atom = 50.5717 Ave special neighs/atom = 0 Neighbor list builds = 356 Dangerous builds = 0 print "$s" 22644 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(40+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(40+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(40+16))-floor(1.2^(40+16-1)) variable s equal $s+$m variable s equal 22644+$m variable s equal 22644+4529 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 27173 sort id thermo $s thermo 27173 run $m run 4529 Memory usage per processor = 6.10821 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 22644 0.55802671 -0.12123222 -6.2078027 0.55785232 -5.6499503 0 0 -6.2078027 16.188485 16.188485 16.188485 4242.4686 1.1314167 27173 0.55489542 -0.024114886 -6.202633 0.55472201 -5.647911 0 0 -6.202633 16.193734 16.193734 16.193734 4246.5964 1.130317 Loop time of 15.6927 on 4 procs for 4529 steps with 4800 atoms Performance: 124677.217 tau/day, 288.605 timesteps/s 88.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2834 | 5.4609 | 5.67 | 6.0 | 34.80 Bond | 0.00049949 | 0.00053543 | 0.00058556 | 0.1 | 0.00 Neigh | 2.0568 | 2.106 | 2.1739 | 3.5 | 13.42 Comm | 1.1501 | 1.3945 | 1.6244 | 15.5 | 8.89 Output | 0.0028739 | 0.0028767 | 0.0028811 | 0.0 | 0.02 Modify | 6.5216 | 6.5364 | 6.5542 | 0.6 | 41.65 Other | | 0.1915 | | | 1.22 Nlocal: 1200 ave 1211 max 1192 min Histogram: 2 0 0 0 0 0 1 0 0 1 Nghost: 3440 ave 3447 max 3433 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 60601.5 ave 62837 max 58869 min Histogram: 1 0 0 1 1 0 0 0 0 1 Total # of neighbors = 242406 Ave neighs/atom = 50.5012 Ave special neighs/atom = 0 Neighbor list builds = 426 Dangerous builds = 0 print "$s" 27173 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(41+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(41+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(41+16))-floor(1.2^(41+16-1)) variable s equal $s+$m variable s equal 27173+$m variable s equal 27173+5435 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 32608 sort id thermo $s thermo 32608 run $m run 5435 Memory usage per processor = 6.10821 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 27173 0.55489542 0.089441323 -6.202633 0.55472201 -5.647911 0 0 -6.202633 16.193734 16.193734 16.193734 4246.5964 1.130317 32608 0.55606674 0.22130274 -6.2162733 0.55589297 -5.6603803 0 0 -6.2162733 16.178927 16.178927 16.178927 4234.9584 1.1334232 Loop time of 18.8755 on 4 procs for 5435 steps with 4800 atoms Performance: 124390.076 tau/day, 287.940 timesteps/s 88.3% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3648 | 6.5626 | 6.8368 | 6.8 | 34.77 Bond | 0.00058794 | 0.00064427 | 0.00076222 | 0.3 | 0.00 Neigh | 2.4753 | 2.5318 | 2.6146 | 3.7 | 13.41 Comm | 1.3905 | 1.7034 | 1.9642 | 17.0 | 9.02 Output | 0.0026371 | 0.0026408 | 0.0026469 | 0.0 | 0.01 Modify | 7.8294 | 7.8473 | 7.8629 | 0.5 | 41.57 Other | | 0.2271 | | | 1.20 Nlocal: 1200 ave 1213 max 1188 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 3435 ave 3444 max 3428 min Histogram: 1 0 1 0 0 1 0 0 0 1 Neighs: 60780.5 ave 62811 max 59245 min Histogram: 1 0 0 2 0 0 0 0 0 1 Total # of neighbors = 243122 Ave neighs/atom = 50.6504 Ave special neighs/atom = 0 Neighbor list builds = 513 Dangerous builds = 0 print "$s" 32608 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(42+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(42+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(42+16))-floor(1.2^(42+16-1)) variable s equal $s+$m variable s equal 32608+$m variable s equal 32608+6522 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 39130 sort id thermo $s thermo 39130 run $m run 6522 Memory usage per processor = 6.10821 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 32608 0.55606674 0.20281706 -6.2162733 0.55589297 -5.6603803 0 0 -6.2162733 16.178927 16.178927 16.178927 4234.9584 1.1334232 39130 0.54992444 0.018155391 -6.1993732 0.54975259 -5.6496206 0 0 -6.1993732 16.196286 16.196286 16.196286 4248.6049 1.1297826 Loop time of 22.5992 on 4 procs for 6522 steps with 4800 atoms Performance: 124672.993 tau/day, 288.595 timesteps/s 88.6% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6853 | 7.869 | 8.1292 | 6.1 | 34.82 Bond | 0.00070643 | 0.00078595 | 0.00089312 | 0.3 | 0.00 Neigh | 2.9663 | 3.0455 | 3.1418 | 3.8 | 13.48 Comm | 1.683 | 1.9797 | 2.213 | 16.1 | 8.76 Output | 0.0029001 | 0.0029038 | 0.0029089 | 0.0 | 0.01 Modify | 9.4026 | 9.4235 | 9.4461 | 0.7 | 41.70 Other | | 0.2777 | | | 1.23 Nlocal: 1200 ave 1213 max 1185 min Histogram: 1 0 0 1 0 0 0 0 1 1 Nghost: 3441.25 ave 3459 max 3420 min Histogram: 1 0 1 0 0 0 0 0 1 1 Neighs: 60637.2 ave 62516 max 58910 min Histogram: 1 0 1 0 0 0 1 0 0 1 Total # of neighbors = 242549 Ave neighs/atom = 50.531 Ave special neighs/atom = 0 Neighbor list builds = 616 Dangerous builds = 0 print "$s" 39130 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(43+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(43+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(43+16))-floor(1.2^(43+16-1)) variable s equal $s+$m variable s equal 39130+$m variable s equal 39130+7826 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 46956 sort id thermo $s thermo 46956 run $m run 7826 Memory usage per processor = 6.10821 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 39130 0.54992444 -0.049871771 -6.1993732 0.54975259 -5.6496206 0 0 -6.1993732 16.196286 16.196286 16.196286 4248.6049 1.1297826 46956 0.54310228 0.062376968 -6.2233068 0.54293256 -5.6803742 0 0 -6.2233068 16.178711 16.178711 16.178711 4234.7887 1.1334686 Loop time of 27.1263 on 4 procs for 7826 steps with 4800 atoms Performance: 124632.781 tau/day, 288.502 timesteps/s 88.4% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.217 | 9.4593 | 9.7989 | 7.0 | 34.87 Bond | 0.00081563 | 0.00089371 | 0.00098348 | 0.3 | 0.00 Neigh | 3.5474 | 3.6307 | 3.7282 | 3.8 | 13.38 Comm | 2.0098 | 2.4048 | 2.7124 | 17.9 | 8.87 Output | 0.002898 | 0.0029028 | 0.0029111 | 0.0 | 0.01 Modify | 11.262 | 11.289 | 11.322 | 0.8 | 41.62 Other | | 0.3386 | | | 1.25 Nlocal: 1200 ave 1212 max 1191 min Histogram: 2 0 0 0 0 0 0 1 0 1 Nghost: 3455.75 ave 3476 max 3441 min Histogram: 1 0 1 0 1 0 0 0 0 1 Neighs: 60859.5 ave 62942 max 58553 min Histogram: 1 0 0 0 1 0 1 0 0 1 Total # of neighbors = 243438 Ave neighs/atom = 50.7163 Ave special neighs/atom = 0 Neighbor list builds = 735 Dangerous builds = 0 print "$s" 46956 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(44+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(44+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(44+16))-floor(1.2^(44+16-1)) variable s equal $s+$m variable s equal 46956+$m variable s equal 46956+9391 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 56347 sort id thermo $s thermo 56347 run $m run 9391 Memory usage per processor = 6.10821 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 46956 0.54310228 0.5826573 -6.2233068 0.54293256 -5.6803742 0 0 -6.2233068 16.178711 16.178711 16.178711 4234.7887 1.1334686 56347 0.54985731 0.042321028 -6.2268723 0.54968548 -5.6771868 0 0 -6.2268723 16.17573 16.17573 16.17573 4232.4486 1.1340953 Loop time of 32.4425 on 4 procs for 9391 steps with 4800 atoms Performance: 125049.148 tau/day, 289.466 timesteps/s 88.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11 | 11.337 | 11.639 | 6.7 | 34.94 Bond | 0.00097275 | 0.0010799 | 0.0012617 | 0.3 | 0.00 Neigh | 4.2958 | 4.3804 | 4.5178 | 4.1 | 13.50 Comm | 2.4261 | 2.7521 | 3.1864 | 17.1 | 8.48 Output | 0.0029001 | 0.0029042 | 0.0029109 | 0.0 | 0.01 Modify | 13.534 | 13.572 | 13.607 | 0.7 | 41.83 Other | | 0.3978 | | | 1.23 Nlocal: 1200 ave 1212 max 1193 min Histogram: 2 0 0 0 1 0 0 0 0 1 Nghost: 3449.25 ave 3476 max 3420 min Histogram: 1 0 0 0 1 0 1 0 0 1 Neighs: 60868.8 ave 63153 max 58985 min Histogram: 1 0 1 0 0 1 0 0 0 1 Total # of neighbors = 243475 Ave neighs/atom = 50.724 Ave special neighs/atom = 0 Neighbor list builds = 887 Dangerous builds = 0 print "$s" 56347 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(45+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(45+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(45+16))-floor(1.2^(45+16-1)) variable s equal $s+$m variable s equal 56347+$m variable s equal 56347+11270 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 67617 sort id thermo $s thermo 67617 run $m run 11270 Memory usage per processor = 6.10821 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 56347 0.54985731 -0.35281838 -6.2268723 0.54968548 -5.6771868 0 0 -6.2268723 16.17573 16.17573 16.17573 4232.4486 1.1340953 67617 0.54485701 -0.011327284 -6.2283666 0.54468675 -5.6836798 0 0 -6.2283666 16.176241 16.176241 16.176241 4232.8492 1.133988 Loop time of 38.9681 on 4 procs for 11270 steps with 4800 atoms Performance: 124939.110 tau/day, 289.211 timesteps/s 88.6% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.215 | 13.61 | 14.084 | 8.4 | 34.93 Bond | 0.0011842 | 0.001288 | 0.0014181 | 0.2 | 0.00 Neigh | 5.1664 | 5.2692 | 5.4029 | 4.3 | 13.52 Comm | 2.8408 | 3.3879 | 3.901 | 20.9 | 8.69 Output | 0.002856 | 0.0028588 | 0.0028629 | 0.0 | 0.01 Modify | 16.209 | 16.236 | 16.267 | 0.6 | 41.66 Other | | 0.4606 | | | 1.18 Nlocal: 1200 ave 1232 max 1179 min Histogram: 1 0 1 1 0 0 0 0 0 1 Nghost: 3438.75 ave 3462 max 3416 min Histogram: 1 0 0 0 1 1 0 0 0 1 Neighs: 60829.2 ave 64237 max 59127 min Histogram: 1 1 1 0 0 0 0 0 0 1 Total # of neighbors = 243317 Ave neighs/atom = 50.691 Ave special neighs/atom = 0 Neighbor list builds = 1068 Dangerous builds = 0 print "$s" 67617 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(46+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(46+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(46+16))-floor(1.2^(46+16-1)) variable s equal $s+$m variable s equal 67617+$m variable s equal 67617+13523 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 81140 sort id thermo $s thermo 81140 run $m run 13523 Memory usage per processor = 6.10861 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 67617 0.54485701 -0.32385582 -6.2283666 0.54468675 -5.6836798 0 0 -6.2283666 16.176241 16.176241 16.176241 4232.8492 1.133988 81140 0.5515952 -0.076457731 -6.2454125 0.55142283 -5.6939896 0 0 -6.2454125 16.173993 16.173993 16.173993 4231.085 1.1344608 Loop time of 47.0615 on 4 procs for 13523 steps with 4800 atoms Performance: 124134.206 tau/day, 287.348 timesteps/s 88.1% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.834 | 16.326 | 17.169 | 12.5 | 34.69 Bond | 0.0014467 | 0.0015643 | 0.0017726 | 0.3 | 0.00 Neigh | 6.1798 | 6.3114 | 6.4729 | 5.0 | 13.41 Comm | 3.3217 | 4.349 | 4.9893 | 29.8 | 9.24 Output | 0.0026209 | 0.002624 | 0.0026321 | 0.0 | 0.01 Modify | 19.446 | 19.495 | 19.548 | 0.9 | 41.43 Other | | 0.5756 | | | 1.22 Nlocal: 1200 ave 1218 max 1190 min Histogram: 1 1 0 1 0 0 0 0 0 1 Nghost: 3427.75 ave 3442 max 3412 min Histogram: 1 1 0 0 0 0 0 0 0 2 Neighs: 60851.5 ave 63685 max 58913 min Histogram: 1 0 1 0 1 0 0 0 0 1 Total # of neighbors = 243406 Ave neighs/atom = 50.7096 Ave special neighs/atom = 0 Neighbor list builds = 1279 Dangerous builds = 0 print "$s" 81140 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(47+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(47+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(47+16))-floor(1.2^(47+16-1)) variable s equal $s+$m variable s equal 81140+$m variable s equal 81140+16228 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 97368 sort id thermo $s thermo 97368 run $m run 16228 Memory usage per processor = 6.10861 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 81140 0.5515952 -0.12583634 -6.2454125 0.55142283 -5.6939896 0 0 -6.2454125 16.173993 16.173993 16.173993 4231.085 1.1344608 97368 0.54833524 -0.18723958 -6.220962 0.54816388 -5.6727981 0 0 -6.220962 16.193405 16.193405 16.193405 4246.3375 1.1303859 Loop time of 56.3217 on 4 procs for 16228 steps with 4800 atoms Performance: 124472.307 tau/day, 288.130 timesteps/s 88.4% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.839 | 19.583 | 20.564 | 15.0 | 34.77 Bond | 0.0016792 | 0.0018677 | 0.0021622 | 0.4 | 0.00 Neigh | 7.3217 | 7.5291 | 7.7018 | 5.0 | 13.37 Comm | 3.9542 | 5.1433 | 6.1191 | 35.2 | 9.13 Output | 0.0029221 | 0.0029248 | 0.002933 | 0.0 | 0.01 Modify | 23.329 | 23.376 | 23.453 | 1.0 | 41.50 Other | | 0.6863 | | | 1.22 Nlocal: 1200 ave 1220 max 1185 min Histogram: 1 1 0 0 0 1 0 0 0 1 Nghost: 3418.75 ave 3436 max 3410 min Histogram: 2 0 0 1 0 0 0 0 0 1 Neighs: 60562.8 ave 63834 max 57699 min Histogram: 1 0 1 0 0 0 1 0 0 1 Total # of neighbors = 242251 Ave neighs/atom = 50.469 Ave special neighs/atom = 0 Neighbor list builds = 1526 Dangerous builds = 0 print "$s" 97368 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(48+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(48+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(48+16))-floor(1.2^(48+16-1)) variable s equal $s+$m variable s equal 97368+$m variable s equal 97368+19474 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 116842 sort id thermo $s thermo 116842 run $m run 19474 Memory usage per processor = 6.10861 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 97368 0.54833524 0.058458513 -6.220962 0.54816388 -5.6727981 0 0 -6.220962 16.193405 16.193405 16.193405 4246.3375 1.1303859 116842 0.54909155 -0.041471253 -6.2221132 0.54891996 -5.6731933 0 0 -6.2221132 16.190545 16.190545 16.190545 4244.0879 1.130985 Loop time of 67.9203 on 4 procs for 19474 steps with 4800 atoms Performance: 123862.396 tau/day, 286.719 timesteps/s 88.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.531 | 23.504 | 24.904 | 19.7 | 34.60 Bond | 0.0021274 | 0.0023082 | 0.0026255 | 0.4 | 0.00 Neigh | 8.7678 | 9.0589 | 9.3094 | 6.4 | 13.34 Comm | 4.7697 | 6.4573 | 7.745 | 44.6 | 9.51 Output | 0.002912 | 0.002915 | 0.0029221 | 0.0 | 0.00 Modify | 28.007 | 28.058 | 28.154 | 1.1 | 41.31 Other | | 0.8376 | | | 1.23 Nlocal: 1200 ave 1232 max 1173 min Histogram: 1 0 1 0 0 1 0 0 0 1 Nghost: 3429 ave 3465 max 3409 min Histogram: 2 0 0 1 0 0 0 0 0 1 Neighs: 60687.8 ave 64596 max 58068 min Histogram: 2 0 0 0 0 1 0 0 0 1 Total # of neighbors = 242751 Ave neighs/atom = 50.5731 Ave special neighs/atom = 0 Neighbor list builds = 1836 Dangerous builds = 0 print "$s" 116842 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(49+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(49+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(49+16))-floor(1.2^(49+16-1)) variable s equal $s+$m variable s equal 116842+$m variable s equal 116842+23368 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 140210 sort id thermo $s thermo 140210 run $m run 23368 Memory usage per processor = 6.10861 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 116842 0.54909155 -0.1090622 -6.2221132 0.54891996 -5.6731933 0 0 -6.2221132 16.190545 16.190545 16.190545 4244.0879 1.130985 140210 0.53967277 -0.069850299 -6.2428058 0.53950413 -5.7033017 0 0 -6.2428058 16.177245 16.177245 16.177245 4233.6377 1.1337768 Loop time of 81.2873 on 4 procs for 23368 steps with 4800 atoms Performance: 124188.909 tau/day, 287.474 timesteps/s 88.3% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.851 | 28.167 | 29.78 | 22.2 | 34.65 Bond | 0.0024679 | 0.0026792 | 0.0029697 | 0.4 | 0.00 Neigh | 10.466 | 10.881 | 11.198 | 8.0 | 13.39 Comm | 5.6603 | 7.6349 | 9.3951 | 51.5 | 9.39 Output | 0.0029368 | 0.0029402 | 0.0029471 | 0.0 | 0.00 Modify | 33.582 | 33.634 | 33.708 | 0.8 | 41.38 Other | | 0.9651 | | | 1.19 Nlocal: 1200 ave 1226 max 1180 min Histogram: 1 1 0 0 0 1 0 0 0 1 Nghost: 3426 ave 3446 max 3415 min Histogram: 2 0 0 1 0 0 0 0 0 1 Neighs: 60810.5 ave 64785 max 58183 min Histogram: 2 0 0 0 0 1 0 0 0 1 Total # of neighbors = 243242 Ave neighs/atom = 50.6754 Ave special neighs/atom = 0 Neighbor list builds = 2209 Dangerous builds = 0 print "$s" 140210 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(50+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(50+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(50+16))-floor(1.2^(50+16-1)) variable s equal $s+$m variable s equal 140210+$m variable s equal 140210+28042 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 168252 sort id thermo $s thermo 168252 run $m run 28042 Memory usage per processor = 6.10861 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 140210 0.53967277 0.15612362 -6.2428058 0.53950413 -5.7033017 0 0 -6.2428058 16.177245 16.177245 16.177245 4233.6377 1.1337768 168252 0.53457128 0.11850943 -6.2143466 0.53440422 -5.6799424 0 0 -6.2143466 16.181106 16.181106 16.181106 4236.6696 1.1329654 Loop time of 97.7798 on 4 procs for 28042 steps with 4800 atoms Performance: 123892.075 tau/day, 286.787 timesteps/s 88.1% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.292 | 33.811 | 35.948 | 26.5 | 34.58 Bond | 0.0029068 | 0.003194 | 0.0036385 | 0.5 | 0.00 Neigh | 12.573 | 13.033 | 13.435 | 8.6 | 13.33 Comm | 6.8075 | 9.3983 | 11.411 | 60.2 | 9.61 Output | 0.002914 | 0.002919 | 0.0029259 | 0.0 | 0.00 Modify | 40.31 | 40.386 | 40.452 | 0.8 | 41.30 Other | | 1.146 | | | 1.17 Nlocal: 1200 ave 1222 max 1177 min Histogram: 1 0 1 0 0 0 0 0 1 1 Nghost: 3431 ave 3446 max 3415 min Histogram: 1 0 0 0 1 1 0 0 0 1 Neighs: 60784.5 ave 64534 max 57851 min Histogram: 2 0 0 0 0 0 1 0 0 1 Total # of neighbors = 243138 Ave neighs/atom = 50.6538 Ave special neighs/atom = 0 Neighbor list builds = 2644 Dangerous builds = 0 print "$s" 168252 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(51+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(51+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(51+16))-floor(1.2^(51+16-1)) variable s equal $s+$m variable s equal 168252+$m variable s equal 168252+33651 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 201903 sort id thermo $s thermo 201903 run $m run 33651 Memory usage per processor = 6.10861 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 168252 0.53457128 0.30006794 -6.2143466 0.53440422 -5.6799424 0 0 -6.2143466 16.181106 16.181106 16.181106 4236.6696 1.1329654 201903 0.55187846 -0.03078937 -6.2245988 0.551706 -5.6728928 0 0 -6.2245988 16.18058 16.18058 16.18058 4236.2567 1.1330758 Loop time of 117.422 on 4 procs for 33651 steps with 4800 atoms Performance: 123803.794 tau/day, 286.583 timesteps/s 88.1% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.671 | 40.594 | 43.073 | 29.8 | 34.57 Bond | 0.0035491 | 0.0038019 | 0.0044043 | 0.6 | 0.00 Neigh | 15.175 | 15.715 | 16.262 | 10.2 | 13.38 Comm | 8.176 | 11.27 | 13.62 | 68.6 | 9.60 Output | 0.0028849 | 0.0028883 | 0.002893 | 0.0 | 0.00 Modify | 48.388 | 48.482 | 48.573 | 1.0 | 41.29 Other | | 1.354 | | | 1.15 Nlocal: 1200 ave 1223 max 1179 min Histogram: 2 0 0 0 0 0 0 0 1 1 Nghost: 3422 ave 3434 max 3413 min Histogram: 1 0 1 0 1 0 0 0 0 1 Neighs: 60827.5 ave 64521 max 57586 min Histogram: 2 0 0 0 0 0 0 1 0 1 Total # of neighbors = 243310 Ave neighs/atom = 50.6896 Ave special neighs/atom = 0 Neighbor list builds = 3182 Dangerous builds = 0 print "$s" 201903 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(52+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(52+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(52+16))-floor(1.2^(52+16-1)) variable s equal $s+$m variable s equal 201903+$m variable s equal 201903+40380 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 242283 sort id thermo $s thermo 242283 run $m run 40380 Memory usage per processor = 6.10861 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 201903 0.55187846 -0.27434183 -6.2245988 0.551706 -5.6728928 0 0 -6.2245988 16.18058 16.18058 16.18058 4236.2567 1.1330758 242283 0.55844688 0.23627495 -6.2358357 0.55827237 -5.6775633 0 0 -6.2358357 16.164938 16.164938 16.164938 4223.9823 1.1363684 Loop time of 140.68 on 4 procs for 40380 steps with 4800 atoms Performance: 123998.468 tau/day, 287.033 timesteps/s 88.1% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.543 | 48.733 | 51.596 | 30.7 | 34.64 Bond | 0.0041077 | 0.0045022 | 0.0052662 | 0.7 | 0.00 Neigh | 18.248 | 18.834 | 19.445 | 10.1 | 13.39 Comm | 9.7852 | 13.345 | 15.92 | 70.7 | 9.49 Output | 0.0029042 | 0.0029086 | 0.002912 | 0.0 | 0.00 Modify | 58.045 | 58.141 | 58.246 | 1.0 | 41.33 Other | | 1.619 | | | 1.15 Nlocal: 1200 ave 1218 max 1176 min Histogram: 1 0 0 1 0 0 0 0 0 2 Nghost: 3425.5 ave 3441 max 3413 min Histogram: 2 0 0 0 0 0 0 1 0 1 Neighs: 60985.5 ave 64451 max 57680 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 243942 Ave neighs/atom = 50.8212 Ave special neighs/atom = 0 Neighbor list builds = 3820 Dangerous builds = 0 print "$s" 242283 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(53+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(53+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(53+16))-floor(1.2^(53+16-1)) variable s equal $s+$m variable s equal 242283+$m variable s equal 242283+48457 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 290740 sort id thermo $s thermo 290740 run $m run 48457 Memory usage per processor = 6.10861 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 242283 0.55844688 0.29968463 -6.2358357 0.55827237 -5.6775633 0 0 -6.2358357 16.164938 16.164938 16.164938 4223.9823 1.1363684 290740 0.54821808 -0.1890009 -6.2247369 0.54804677 -5.6766901 0 0 -6.2247369 16.195393 16.195393 16.195393 4247.9021 1.1299696 Loop time of 167.599 on 4 procs for 48457 steps with 4800 atoms Performance: 124901.856 tau/day, 289.125 timesteps/s 88.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.156 | 58.492 | 61.088 | 24.5 | 34.90 Bond | 0.0051363 | 0.0054921 | 0.0062544 | 0.6 | 0.00 Neigh | 22.205 | 22.509 | 23.005 | 6.5 | 13.43 Comm | 11.763 | 14.96 | 17.475 | 56.8 | 8.93 Output | 0.002857 | 0.0028617 | 0.0028679 | 0.0 | 0.00 Modify | 69.641 | 69.725 | 69.834 | 0.9 | 41.60 Other | | 1.904 | | | 1.14 Nlocal: 1200 ave 1207 max 1194 min Histogram: 1 0 0 1 1 0 0 0 0 1 Nghost: 3426.5 ave 3439 max 3417 min Histogram: 2 0 0 0 0 0 1 0 0 1 Neighs: 60668.2 ave 62591 max 59146 min Histogram: 2 0 0 0 0 0 0 1 0 1 Total # of neighbors = 242673 Ave neighs/atom = 50.5569 Ave special neighs/atom = 0 Neighbor list builds = 4565 Dangerous builds = 0 print "$s" 290740 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(54+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(54+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(54+16))-floor(1.2^(54+16-1)) variable s equal $s+$m variable s equal 290740+$m variable s equal 290740+58148 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 348888 sort id thermo $s thermo 348888 run $m run 58148 Memory usage per processor = 6.10888 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 290740 0.54821808 -0.17046232 -6.2247369 0.54804677 -5.6766901 0 0 -6.2247369 16.195393 16.195393 16.195393 4247.9021 1.1299696 348888 0.54552155 0.062921776 -6.2250249 0.54535108 -5.6796738 0 0 -6.2250249 16.174157 16.174157 16.174157 4231.2138 1.1344263 Loop time of 199.809 on 4 procs for 58148 steps with 4800 atoms Performance: 125719.773 tau/day, 291.018 timesteps/s 88.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.556 | 70.154 | 70.969 | 6.7 | 35.11 Bond | 0.0061216 | 0.0065078 | 0.0072577 | 0.6 | 0.00 Neigh | 26.822 | 27.069 | 27.593 | 6.0 | 13.55 Comm | 15.76 | 16.386 | 16.825 | 9.6 | 8.20 Output | 0.0027931 | 0.0027958 | 0.0028009 | 0.0 | 0.00 Modify | 83.754 | 83.833 | 83.983 | 1.0 | 41.96 Other | | 2.358 | | | 1.18 Nlocal: 1200 ave 1218 max 1172 min Histogram: 1 0 0 0 1 0 0 0 0 2 Nghost: 3428.5 ave 3435 max 3418 min Histogram: 1 0 0 0 0 0 0 2 0 1 Neighs: 60932.8 ave 61802 max 59805 min Histogram: 1 0 0 0 0 1 1 0 0 1 Total # of neighbors = 243731 Ave neighs/atom = 50.7773 Ave special neighs/atom = 0 Neighbor list builds = 5486 Dangerous builds = 0 print "$s" 348888 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(55+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(55+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(55+16))-floor(1.2^(55+16-1)) variable s equal $s+$m variable s equal 348888+$m variable s equal 348888+69778 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 418666 sort id thermo $s thermo 418666 run $m run 69778 Memory usage per processor = 6.10892 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 348888 0.54552155 0.67449218 -6.2250249 0.54535108 -5.6796738 0 0 -6.2250249 16.174157 16.174157 16.174157 4231.2138 1.1344263 418666 0.56277109 0.10616486 -6.2345169 0.56259522 -5.6719217 0 0 -6.2345169 16.170115 16.170115 16.170115 4228.0422 1.1352772 Loop time of 241.462 on 4 procs for 69778 steps with 4800 atoms Performance: 124839.993 tau/day, 288.981 timesteps/s 88.6% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.574 | 84.241 | 86.739 | 20.0 | 34.89 Bond | 0.0073135 | 0.0077709 | 0.00844 | 0.5 | 0.00 Neigh | 30.969 | 32.425 | 34.129 | 20.3 | 13.43 Comm | 16.906 | 21.298 | 25.492 | 67.1 | 8.82 Output | 0.0028799 | 0.0028835 | 0.0028889 | 0.0 | 0.00 Modify | 100.31 | 100.56 | 100.98 | 2.6 | 41.65 Other | | 2.925 | | | 1.21 Nlocal: 1200 ave 1210 max 1194 min Histogram: 1 1 0 1 0 0 0 0 0 1 Nghost: 3427.5 ave 3463 max 3398 min Histogram: 1 0 0 1 1 0 0 0 0 1 Neighs: 60982.8 ave 61246 max 60463 min Histogram: 1 0 0 0 0 0 1 0 0 2 Total # of neighbors = 243931 Ave neighs/atom = 50.819 Ave special neighs/atom = 0 Neighbor list builds = 6567 Dangerous builds = 0 print "$s" 418666 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(56+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(56+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(56+16))-floor(1.2^(56+16-1)) variable s equal $s+$m variable s equal 418666+$m variable s equal 418666+83734 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 502400 sort id thermo $s thermo 502400 run $m run 83734 Memory usage per processor = 6.11083 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 418666 0.56277109 0.43377266 -6.2345169 0.56259522 -5.6719217 0 0 -6.2345169 16.170115 16.170115 16.170115 4228.0422 1.1352772 502400 0.54855552 -0.13410773 -6.2316537 0.5483841 -5.6832696 0 0 -6.2316537 16.178401 16.178401 16.178401 4234.545 1.1335338 Loop time of 289.3 on 4 procs for 83734 steps with 4800 atoms Performance: 125036.768 tau/day, 289.437 timesteps/s 88.6% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.314 | 101.11 | 104.6 | 20.8 | 34.95 Bond | 0.0084491 | 0.0092503 | 0.010309 | 0.7 | 0.00 Neigh | 38.133 | 39.028 | 39.753 | 11.0 | 13.49 Comm | 20.905 | 25.043 | 27.119 | 48.6 | 8.66 Output | 0.0029032 | 0.0029066 | 0.002912 | 0.0 | 0.00 Modify | 120.56 | 120.72 | 120.89 | 1.1 | 41.73 Other | | 3.388 | | | 1.17 Nlocal: 1200 ave 1237 max 1174 min Histogram: 1 0 0 2 0 0 0 0 0 1 Nghost: 3412.25 ave 3432 max 3380 min Histogram: 1 0 0 0 0 0 1 0 1 1 Neighs: 60799.8 ave 64731 max 57894 min Histogram: 1 1 0 0 0 1 0 0 0 1 Total # of neighbors = 243199 Ave neighs/atom = 50.6665 Ave special neighs/atom = 0 Neighbor list builds = 7911 Dangerous builds = 0 print "$s" 502400 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(57+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(57+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(57+16))-floor(1.2^(57+16-1)) variable s equal $s+$m variable s equal 502400+$m variable s equal 502400+100480 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 602880 sort id thermo $s thermo 602880 run $m run 100480 Memory usage per processor = 6.11128 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 502400 0.54855552 0.35814331 -6.2316537 0.5483841 -5.6832696 0 0 -6.2316537 16.178401 16.178401 16.178401 4234.545 1.1335338 602880 0.54741898 -0.017413799 -6.2134004 0.54724791 -5.6661525 0 0 -6.2134004 16.191504 16.191504 16.191504 4244.8428 1.1307839 Loop time of 346.911 on 4 procs for 100480 steps with 4800 atoms Performance: 125125.278 tau/day, 289.642 timesteps/s 88.6% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.29 | 121.27 | 125.7 | 31.2 | 34.96 Bond | 0.010373 | 0.011125 | 0.012603 | 0.8 | 0.00 Neigh | 45.545 | 46.742 | 47.654 | 11.5 | 13.47 Comm | 24.553 | 29.948 | 34.979 | 72.8 | 8.63 Output | 0.002908 | 0.0029107 | 0.002919 | 0.0 | 0.00 Modify | 144.75 | 144.9 | 145.08 | 1.0 | 41.77 Other | | 4.033 | | | 1.16 Nlocal: 1200 ave 1209 max 1193 min Histogram: 1 1 0 0 0 1 0 0 0 1 Nghost: 3407.5 ave 3441 max 3366 min Histogram: 1 0 0 0 0 0 2 0 0 1 Neighs: 60614.5 ave 62109 max 59561 min Histogram: 2 0 0 0 0 0 1 0 0 1 Total # of neighbors = 242458 Ave neighs/atom = 50.5121 Ave special neighs/atom = 0 Neighbor list builds = 9477 Dangerous builds = 0 print "$s" 602880 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(58+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(58+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(58+16))-floor(1.2^(58+16-1)) variable s equal $s+$m variable s equal 602880+$m variable s equal 602880+120576 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 723456 sort id thermo $s thermo 723456 run $m run 120576 Memory usage per processor = 6.11399 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 602880 0.54741898 -0.021849345 -6.2134004 0.54724791 -5.6661525 0 0 -6.2134004 16.191504 16.191504 16.191504 4244.8428 1.1307839 723456 0.54087096 -0.036117295 -6.2260016 0.54070194 -5.6852997 0 0 -6.2260016 16.17572 16.17572 16.17572 4232.4409 1.1340973 Loop time of 414.909 on 4 procs for 120576 steps with 4800 atoms Performance: 125542.791 tau/day, 290.608 timesteps/s 88.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.41 | 145.53 | 148.12 | 17.2 | 35.08 Bond | 0.012573 | 0.013571 | 0.01524 | 0.9 | 0.00 Neigh | 54.451 | 56.186 | 57.8 | 16.1 | 13.54 Comm | 31.733 | 34.058 | 39.098 | 50.3 | 8.21 Output | 0.0028741 | 0.0028763 | 0.002883 | 0.0 | 0.00 Modify | 173.87 | 174.09 | 174.33 | 1.2 | 41.96 Other | | 5.022 | | | 1.21 Nlocal: 1200 ave 1215 max 1187 min Histogram: 1 0 1 0 0 0 1 0 0 1 Nghost: 3410.75 ave 3426 max 3378 min Histogram: 1 0 0 0 0 0 0 1 0 2 Neighs: 60852.5 ave 62473 max 59953 min Histogram: 2 0 0 0 1 0 0 0 0 1 Total # of neighbors = 243410 Ave neighs/atom = 50.7104 Ave special neighs/atom = 0 Neighbor list builds = 11379 Dangerous builds = 0 print "$s" 723456 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(59+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(59+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(59+16))-floor(1.2^(59+16-1)) variable s equal $s+$m variable s equal 723456+$m variable s equal 723456+144691 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 868147 sort id thermo $s thermo 868147 run $m run 144691 Memory usage per processor = 6.11463 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 723456 0.54087096 -0.065430304 -6.2260016 0.54070194 -5.6852997 0 0 -6.2260016 16.17572 16.17572 16.17572 4232.4409 1.1340973 868147 0.55334983 0.041177446 -6.2301402 0.55317691 -5.6769633 0 0 -6.2301402 16.17635 16.17635 16.17635 4232.9348 1.133965 Loop time of 500.292 on 4 procs for 144691 steps with 4800 atoms Performance: 124940.175 tau/day, 289.213 timesteps/s 88.6% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.61 | 174.67 | 181.43 | 31.8 | 34.91 Bond | 0.015092 | 0.016253 | 0.018742 | 1.2 | 0.00 Neigh | 66.183 | 67.28 | 68.329 | 12.0 | 13.45 Comm | 35.887 | 43.75 | 48.914 | 72.7 | 8.74 Output | 0.0028679 | 0.0028706 | 0.002877 | 0.0 | 0.00 Modify | 208.27 | 208.6 | 208.87 | 1.9 | 41.70 Other | | 5.973 | | | 1.19 Nlocal: 1200 ave 1214 max 1191 min Histogram: 1 0 1 1 0 0 0 0 0 1 Nghost: 3426 ave 3441 max 3417 min Histogram: 2 0 0 0 1 0 0 0 0 1 Neighs: 60840 ave 63556 max 58927 min Histogram: 1 1 0 0 0 1 0 0 0 1 Total # of neighbors = 243360 Ave neighs/atom = 50.7 Ave special neighs/atom = 0 Neighbor list builds = 13637 Dangerous builds = 0 print "$s" 868147 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(60+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(60+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(60+16))-floor(1.2^(60+16-1)) variable s equal $s+$m variable s equal 868147+$m variable s equal 868147+173629 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 1041776 sort id thermo $s thermo 1041776 run $m run 173629 Memory usage per processor = 6.11463 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 868147 0.55334983 0.4899542 -6.2301402 0.55317691 -5.6769633 0 0 -6.2301402 16.17635 16.17635 16.17635 4232.9348 1.133965 1041776 0.55309267 0.02566356 -6.2324191 0.55291983 -5.6794993 0 0 -6.2324191 16.17351 16.17351 16.17351 4230.7058 1.1345625 Loop time of 600.426 on 4 procs for 173629 steps with 4800 atoms Performance: 124924.238 tau/day, 289.176 timesteps/s 88.6% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.16 | 209.45 | 212.3 | 21.6 | 34.88 Bond | 0.018201 | 0.019465 | 0.021939 | 1.1 | 0.00 Neigh | 79.517 | 80.893 | 83.539 | 17.3 | 13.47 Comm | 48.053 | 52.212 | 58.65 | 55.3 | 8.70 Output | 0.0029268 | 0.0029315 | 0.0029371 | 0.0 | 0.00 Modify | 250.2 | 250.54 | 251.11 | 2.2 | 41.73 Other | | 7.311 | | | 1.22 Nlocal: 1200 ave 1221 max 1173 min Histogram: 1 0 0 0 0 0 2 0 0 1 Nghost: 3463.25 ave 3483 max 3447 min Histogram: 1 0 0 1 1 0 0 0 0 1 Neighs: 60815.8 ave 62427 max 59376 min Histogram: 1 1 0 0 0 0 0 1 0 1 Total # of neighbors = 243263 Ave neighs/atom = 50.6798 Ave special neighs/atom = 0 Neighbor list builds = 16389 Dangerous builds = 0 print "$s" 1041776 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(61+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(61+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(61+16))-floor(1.2^(61+16-1)) variable s equal $s+$m variable s equal 1041776+$m variable s equal 1041776+208356 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 1250132 sort id thermo $s thermo 1250132 run $m run 208356 Memory usage per processor = 6.11463 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 1041776 0.55309267 0.28429269 -6.2324191 0.55291983 -5.6794993 0 0 -6.2324191 16.17351 16.17351 16.17351 4230.7058 1.1345625 1250132 0.5541052 -0.20671868 -6.2426368 0.55393204 -5.6887047 0 0 -6.2426368 16.187117 16.187117 16.187117 4241.3927 1.1317038 Loop time of 717.668 on 4 procs for 208356 steps with 4800 atoms Performance: 125419.908 tau/day, 290.324 timesteps/s 88.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 245.27 | 251.58 | 256.73 | 26.2 | 35.06 Bond | 0.021777 | 0.023278 | 0.026165 | 1.1 | 0.00 Neigh | 95.45 | 96.992 | 99.572 | 16.8 | 13.51 Comm | 54.326 | 59.64 | 67.256 | 61.6 | 8.31 Output | 0.0028801 | 0.0028836 | 0.002892 | 0.0 | 0.00 Modify | 300.58 | 300.78 | 301.01 | 0.9 | 41.91 Other | | 8.646 | | | 1.20 Nlocal: 1200 ave 1227 max 1184 min Histogram: 1 1 0 1 0 0 0 0 0 1 Nghost: 3400.75 ave 3406 max 3396 min Histogram: 1 0 0 1 0 0 1 0 0 1 Neighs: 60674 ave 63358 max 58690 min Histogram: 2 0 0 0 0 0 1 0 0 1 Total # of neighbors = 242696 Ave neighs/atom = 50.5617 Ave special neighs/atom = 0 Neighbor list builds = 19654 Dangerous builds = 0 print "$s" 1250132 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(62+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(62+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(62+16))-floor(1.2^(62+16-1)) variable s equal $s+$m variable s equal 1250132+$m variable s equal 1250132+250026 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 1500158 sort id thermo $s thermo 1500158 run $m run 250026 Memory usage per processor = 6.11463 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 1250132 0.5541052 0.32457071 -6.2426368 0.55393204 -5.6887047 0 0 -6.2426368 16.187117 16.187117 16.187117 4241.3927 1.1317038 1500158 0.54222491 0.037836074 -6.2453988 0.54205547 -5.7033433 0 0 -6.2453988 16.169625 16.169625 16.169625 4227.658 1.1353804 Loop time of 860.726 on 4 procs for 250026 steps with 4800 atoms Performance: 125488.471 tau/day, 290.483 timesteps/s 88.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 294.5 | 302.07 | 308.7 | 30.2 | 35.10 Bond | 0.025708 | 0.027999 | 0.032003 | 1.4 | 0.00 Neigh | 115.73 | 116.41 | 117.18 | 4.8 | 13.52 Comm | 64.182 | 70.92 | 77.806 | 58.7 | 8.24 Output | 0.003175 | 0.0031778 | 0.0031841 | 0.0 | 0.00 Modify | 360.78 | 361 | 361.09 | 0.7 | 41.94 Other | | 10.29 | | | 1.20 Nlocal: 1200 ave 1221 max 1178 min Histogram: 1 0 1 0 0 0 0 0 1 1 Nghost: 3428.5 ave 3451 max 3397 min Histogram: 1 0 0 0 1 0 0 0 1 1 Neighs: 60887 ave 63567 max 59388 min Histogram: 2 0 0 0 1 0 0 0 0 1 Total # of neighbors = 243548 Ave neighs/atom = 50.7392 Ave special neighs/atom = 0 Neighbor list builds = 23585 Dangerous builds = 0 print "$s" 1500158 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(63+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(63+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(63+16))-floor(1.2^(63+16-1)) variable s equal $s+$m variable s equal 1500158+$m variable s equal 1500158+300032 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 1800190 sort id thermo $s thermo 1800190 run $m run 300032 Memory usage per processor = 6.11463 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 1500158 0.54222491 0.022603614 -6.2453988 0.54205547 -5.7033433 0 0 -6.2453988 16.169625 16.169625 16.169625 4227.658 1.1353804 1800190 0.54384196 -0.063337784 -6.2257003 0.54367201 -5.6820283 0 0 -6.2257003 16.178946 16.178946 16.178946 4234.973 1.1334193 Loop time of 1034.73 on 4 procs for 300032 steps with 4800 atoms Performance: 125262.958 tau/day, 289.961 timesteps/s 88.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 351.28 | 362.23 | 370.5 | 36.5 | 35.01 Bond | 0.031235 | 0.033622 | 0.038083 | 1.5 | 0.00 Neigh | 136.55 | 139.63 | 143.79 | 22.3 | 13.49 Comm | 79.12 | 87.401 | 101.17 | 89.8 | 8.45 Output | 0.0030849 | 0.0030877 | 0.0030949 | 0.0 | 0.00 Modify | 432.45 | 432.95 | 433.67 | 2.3 | 41.84 Other | | 12.49 | | | 1.21 Nlocal: 1200 ave 1219 max 1183 min Histogram: 1 0 0 1 0 1 0 0 0 1 Nghost: 3412 ave 3430 max 3400 min Histogram: 1 0 1 1 0 0 0 0 0 1 Neighs: 60803.2 ave 63528 max 58726 min Histogram: 2 0 0 0 0 0 0 1 0 1 Total # of neighbors = 243213 Ave neighs/atom = 50.6694 Ave special neighs/atom = 0 Neighbor list builds = 28290 Dangerous builds = 0 print "$s" 1800190 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(64+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(64+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(64+16))-floor(1.2^(64+16-1)) variable s equal $s+$m variable s equal 1800190+$m variable s equal 1800190+360038 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 2160228 sort id thermo $s thermo 2160228 run $m run 360038 Memory usage per processor = 6.11463 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 1800190 0.54384196 0.070209325 -6.2257003 0.54367201 -5.6820283 0 0 -6.2257003 16.178946 16.178946 16.178946 4234.973 1.1334193 2160228 0.56248312 0.015223149 -6.2261815 0.56230734 -5.6638741 0 0 -6.2261815 16.179249 16.179249 16.179249 4235.2113 1.1333555 Loop time of 1241.74 on 4 procs for 360038 steps with 4800 atoms Performance: 125257.226 tau/day, 289.947 timesteps/s 88.6% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 428.47 | 434.55 | 442.69 | 29.7 | 35.00 Bond | 0.037261 | 0.040095 | 0.045778 | 1.7 | 0.00 Neigh | 166.01 | 167.4 | 170.24 | 12.9 | 13.48 Comm | 97.388 | 105.04 | 112.03 | 53.9 | 8.46 Output | 0.002867 | 0.0028695 | 0.002876 | 0.0 | 0.00 Modify | 519.1 | 519.66 | 520.21 | 1.7 | 41.85 Other | | 15.04 | | | 1.21 Nlocal: 1200 ave 1218 max 1187 min Histogram: 1 0 1 0 1 0 0 0 0 1 Nghost: 3423.25 ave 3441 max 3397 min Histogram: 1 0 0 0 0 0 1 1 0 1 Neighs: 60815.5 ave 62363 max 58488 min Histogram: 1 0 0 0 0 0 1 1 0 1 Total # of neighbors = 243262 Ave neighs/atom = 50.6796 Ave special neighs/atom = 0 Neighbor list builds = 33920 Dangerous builds = 0 print "$s" 2160228 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(65+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(65+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(65+16))-floor(1.2^(65+16-1)) variable s equal $s+$m variable s equal 2160228+$m variable s equal 2160228+432046 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 2592274 sort id thermo $s thermo 2592274 run $m run 432046 Memory usage per processor = 6.11463 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 2160228 0.56248312 -0.50950644 -6.2261815 0.56230734 -5.6638741 0 0 -6.2261815 16.179249 16.179249 16.179249 4235.2113 1.1333555 2592274 0.56328558 -0.059797584 -6.267707 0.56310955 -5.7045974 0 0 -6.267707 16.167585 16.167585 16.167585 4226.0578 1.1358103 Loop time of 1493.82 on 4 procs for 432046 steps with 4800 atoms Performance: 124943.694 tau/day, 289.222 timesteps/s 88.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 511.43 | 521.83 | 534.47 | 37.1 | 34.93 Bond | 0.044941 | 0.048147 | 0.05452 | 1.7 | 0.00 Neigh | 198.43 | 201.14 | 205.59 | 19.6 | 13.46 Comm | 116.44 | 129.33 | 141.92 | 79.4 | 8.66 Output | 0.0029759 | 0.0029792 | 0.0029869 | 0.0 | 0.00 Modify | 622.53 | 623.4 | 624.37 | 2.6 | 41.73 Other | | 18.07 | | | 1.21 Nlocal: 1200 ave 1222 max 1183 min Histogram: 1 0 0 1 1 0 0 0 0 1 Nghost: 3404.5 ave 3427 max 3389 min Histogram: 2 0 0 0 0 1 0 0 0 1 Neighs: 60889.8 ave 61679 max 60044 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 243559 Ave neighs/atom = 50.7415 Ave special neighs/atom = 0 Neighbor list builds = 40755 Dangerous builds = 0 print "$s" 2592274 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(66+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(66+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(66+16))-floor(1.2^(66+16-1)) variable s equal $s+$m variable s equal 2592274+$m variable s equal 2592274+518454 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 3110728 sort id thermo $s thermo 3110728 run $m run 518454 Memory usage per processor = 6.11465 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 2592274 0.56328558 0.34608993 -6.267707 0.56310955 -5.7045974 0 0 -6.267707 16.167585 16.167585 16.167585 4226.0578 1.1358103 3110728 0.5693759 -0.065186228 -6.258913 0.56919797 -5.689715 0 0 -6.258913 16.166869 16.166869 16.166869 4225.4965 1.1359612 Loop time of 1795.64 on 4 procs for 518454 steps with 4800 atoms Performance: 124730.994 tau/day, 288.729 timesteps/s 88.4% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 612.42 | 626.41 | 636.26 | 35.4 | 34.89 Bond | 0.054251 | 0.057525 | 0.064848 | 1.8 | 0.00 Neigh | 237.72 | 241.38 | 248.13 | 25.7 | 13.44 Comm | 149.55 | 157.79 | 174.65 | 79.5 | 8.79 Output | 0.003217 | 0.0032225 | 0.0032349 | 0.0 | 0.00 Modify | 747.03 | 748.09 | 749.31 | 3.0 | 41.66 Other | | 21.91 | | | 1.22 Nlocal: 1200 ave 1211 max 1188 min Histogram: 1 0 1 0 0 0 0 0 1 1 Nghost: 3427 ave 3462 max 3407 min Histogram: 2 0 0 0 1 0 0 0 0 1 Neighs: 60969.8 ave 62604 max 58900 min Histogram: 1 0 0 0 1 0 0 1 0 1 Total # of neighbors = 243879 Ave neighs/atom = 50.8081 Ave special neighs/atom = 0 Neighbor list builds = 48894 Dangerous builds = 0 print "$s" 3110728 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(67+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(67+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(67+16))-floor(1.2^(67+16-1)) variable s equal $s+$m variable s equal 3110728+$m variable s equal 3110728+622146 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 3732874 sort id thermo $s thermo 3732874 run $m run 622146 Memory usage per processor = 6.11465 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 3110728 0.5693759 0.10957306 -6.258913 0.56919797 -5.689715 0 0 -6.258913 16.166869 16.166869 16.166869 4225.4965 1.1359612 3732874 0.55614437 -0.068143226 -6.2532078 0.55597058 -5.6972372 0 0 -6.2532078 16.162219 16.162219 16.162219 4221.8519 1.1369418 Loop time of 2148.25 on 4 procs for 622146 steps with 4800 atoms Performance: 125109.514 tau/day, 289.605 timesteps/s 88.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 738.36 | 751.91 | 767.36 | 45.2 | 35.00 Bond | 0.064916 | 0.068919 | 0.07756 | 1.9 | 0.00 Neigh | 286.02 | 289.61 | 294.49 | 19.8 | 13.48 Comm | 166.67 | 183.12 | 199.45 | 91.4 | 8.52 Output | 0.0029731 | 0.0029763 | 0.002984 | 0.0 | 0.00 Modify | 896.7 | 897.85 | 898.85 | 2.7 | 41.79 Other | | 25.7 | | | 1.20 Nlocal: 1200 ave 1211 max 1187 min Histogram: 1 0 1 0 0 0 0 0 0 2 Nghost: 3410.5 ave 3432 max 3400 min Histogram: 2 0 1 0 0 0 0 0 0 1 Neighs: 60951 ave 63522 max 58843 min Histogram: 1 0 0 1 1 0 0 0 0 1 Total # of neighbors = 243804 Ave neighs/atom = 50.7925 Ave special neighs/atom = 0 Neighbor list builds = 58673 Dangerous builds = 0 print "$s" 3732874 next c jump SELF innerloop variable m equal floor(${exp_base}^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^($c+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(68+16))-floor(${exp_base}^($c+16-1)) variable m equal floor(1.2^(68+16))-floor(1.2^($c+16-1)) variable m equal floor(1.2^(68+16))-floor(1.2^(68+16-1)) variable s equal $s+$m variable s equal 3732874+$m variable s equal 3732874+746575 dump_modify 1 append yes every $s sort id dump_modify 1 append yes every 4479449 sort id thermo $s thermo 4479449 run $m run 746575 Memory usage per processor = 6.11465 Mbytes Step Temp Press PotEng KinEng TotEng E_bond E_angle E_pair Lx Ly Lz Volume Density 3732874 0.55614437 -0.02045022 -6.2532078 0.55597058 -5.6972372 0 0 -6.2532078 16.162219 16.162219 16.162219 4221.8519 1.1369418 ERROR: Insufficient Jacobi rotations for group::omega (../group.cpp:1724)