LAMMPS (31 Aug 2018) using 1 OpenMP thread(s) per MPI task variable T equal 0.83 variable p equal 0.094 variable eps equal 0.5 boundary p p f pair_style lj/cut 2.5 lattice fcc 1.0 Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 region mybox block 0.0 12.0 0.0 12.0 -2.0 17.0 create_box 2 mybox Created orthogonal box = (0 0 -3.1748) to (19.0488 19.0488 26.9858) 2 by 2 by 2 MPI processor grid region wall_bottom block INF INF INF INF -1.1 0.1 create_atoms 2 region wall_bottom Created 864 atoms Time spent = 0.000653982 secs group wall_bottom region wall_bottom 864 atoms in group wall_bottom region wall_top block INF INF INF INF 13.9 15.1 create_atoms 2 region wall_top Created 864 atoms Time spent = 0.000594139 secs group wall_top region wall_top 864 atoms in group wall_top group wall type 2 1728 atoms in group wall region liquid block INF INF INF INF 0.9 13.1 create_atoms 1 random 5206 9735598 liquid Created 5206 atoms Time spent = 0.000478029 secs group liquid type 1 5206 atoms in group liquid mass * 1.0 pair_coeff * * 1.0 1.0 pair_coeff 1 2 ${eps} 1.0 pair_coeff 1 2 0.5 1.0 neigh_modify delay 0 fix 1 liquid nvt temp $T $T 0.5 fix 1 liquid nvt temp 0.83 $T 0.5 fix 1 liquid nvt temp 0.83 0.83 0.5 compute Tliq liquid temp fix_modify 1 temp Tliq WARNING: Temperature for fix modify is not for group all (../fix_nh.cpp:1404) variable fext equal -$p*lx*ly/count(wall_top) variable fext equal -0.094*lx*ly/count(wall_top) fix 2 wall_top aveforce NULL NULL ${fext} fix 2 wall_top aveforce NULL NULL -0.0394775262300394 fix 3 wall_top setforce 0.0 0.0 NULL fix 4 wall_top nve fix 5 all balance 1000 1.05 shift z 10 1.01 fix freeze wall_bottom setforce 0.0 0.0 0.0 minimize 1.0e-4 1.0e-6 100 1000 Neighbor list info ... update every 1 steps, delay 0 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 = 14 14 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 4.263 | 4.269 | 4.273 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0 2.1753852e+14 0 2.1753852e+14 5.5132021e+14 10944 100 0 -5.9384563 0 -5.9384563 -1.5597325 10944 Loop time of 0.382015 on 8 procs for 100 steps with 6934 atoms 98.8% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 2.17538520794e+14 -5.92876852036 -5.93845633257 Force two-norm initial, final = 4.94624e+20 181.748 Force max component initial, final = 2.39178e+20 36.0144 Final line search alpha, max atom move = 0.00430723 0.155122 Iterations, force evaluations = 100 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18513 | 0.21436 | 0.25236 | 4.8 | 56.11 Neigh | 0.068238 | 0.080451 | 0.096677 | 3.7 | 21.06 Comm | 0.016828 | 0.071717 | 0.11376 | 12.4 | 18.77 Output | 3.6955e-05 | 3.8207e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.0027204 | 0.0036502 | 0.0043988 | 1.2 | 0.96 Other | | 0.0118 | | | 3.09 Nlocal: 866.75 ave 946 max 802 min Histogram: 2 1 0 1 0 0 2 1 0 1 Nghost: 1779.88 ave 1856 max 1671 min Histogram: 1 0 1 2 0 0 0 0 0 4 Neighs: 27347.4 ave 31766 max 23854 min Histogram: 2 1 0 1 0 1 1 1 0 1 Total # of neighbors = 218779 Ave neighs/atom = 31.5516 Neighbor list builds = 34 Dangerous builds = 0 unfix freeze reset_timestep 0 thermo 1000 dump 1 all atom 1000 dump.lammpstrj velocity liquid create $T 684532 rot yes dist gaussian velocity liquid create 0.83 684532 rot yes dist gaussian run 10000 Per MPI rank memory allocation (min/avg/max) = 4.174 | 4.179 | 4.183 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0.62312852 -5.9384563 0 -5.0038984 -1.164982 10944 1000 0.6033379 -5.1591209 0 -4.2542445 -0.20151601 10944 2000 0.62211755 -4.9479156 0 -4.0148739 -0.36647677 10944 3000 0.61326612 -5.0140102 0 -4.0942436 -0.28785374 10944 4000 0.62652145 -5.0112081 0 -4.0715615 -0.29969369 10944 5000 0.62492666 -5.0465027 0 -4.1092479 -0.28347725 10944 6000 0.62307877 -5.0412766 0 -4.1067932 -0.29888923 10944 7000 0.62699106 -5.0111975 0 -4.0708465 -0.28645087 10944 8000 0.62066899 -5.0010543 0 -4.0701851 -0.36831862 10944 9000 0.61629441 -4.9804714 0 -4.0561631 -0.34261731 10944 10000 0.62237223 -4.972163 0 -4.0387393 -0.3709781 10944 Loop time of 10.9574 on 8 procs for 10000 steps with 6934 atoms Performance: 394254.834 tau/day, 912.627 timesteps/s 99.8% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3285 | 6.6551 | 6.9836 | 10.0 | 60.74 Neigh | 1.9684 | 2.1264 | 2.3015 | 9.9 | 19.41 Comm | 1.0047 | 1.5379 | 2.0592 | 35.1 | 14.04 Output | 0.012899 | 0.012915 | 0.01299 | 0.0 | 0.12 Modify | 0.42868 | 0.45212 | 0.47998 | 2.9 | 4.13 Other | | 0.1729 | | | 1.58 Nlocal: 866.75 ave 895 max 841 min Histogram: 2 1 1 0 0 0 0 2 1 1 Nghost: 1763.62 ave 1800 max 1731 min Histogram: 3 1 0 0 0 0 0 0 3 1 Neighs: 27370.5 ave 27815 max 26789 min Histogram: 1 0 0 3 0 0 0 1 2 1 Total # of neighbors = 218964 Ave neighs/atom = 31.5783 Neighbor list builds = 1284 Dangerous builds = 0 variable piston_z equal xcm(wall_top,z) fix piston_z_ave all ave/time 10 1 10 v_piston_z ave running run 10000 Per MPI rank memory allocation (min/avg/max) = 4.176 | 4.18 | 4.183 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 0.62237223 -4.972163 0 -4.0387393 -0.3709781 10944 11000 0.62197375 -4.9737115 0 -4.0408854 -0.32227881 10944 12000 0.61214563 -5.0066672 0 -4.0885812 -0.32001035 10944 13000 0.6159708 -5.0191775 0 -4.0953546 -0.24771533 10944 14000 0.61457898 -5.0488327 0 -4.1270972 -0.3102973 10944 15000 0.62451523 -5.0338348 0 -4.0971971 -0.31255669 10944 16000 0.61529657 -5.0178508 0 -4.0950391 -0.31756933 10944 17000 0.61520799 -5.0141158 0 -4.0914369 -0.28083361 10944 18000 0.6208292 -4.9689553 0 -4.0378458 -0.36060543 10944 19000 0.61733263 -4.9873385 0 -4.0614731 -0.34585609 10944 20000 0.62953409 -5.0154492 0 -4.0712842 -0.35631056 10944 Loop time of 10.6663 on 8 procs for 10000 steps with 6934 atoms Performance: 405012.723 tau/day, 937.529 timesteps/s 99.8% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2733 | 6.5439 | 6.8102 | 8.0 | 61.35 Neigh | 1.9771 | 2.1194 | 2.2651 | 8.9 | 19.87 Comm | 0.91956 | 1.3648 | 1.8173 | 31.8 | 12.80 Output | 0.012725 | 0.012738 | 0.012811 | 0.0 | 0.12 Modify | 0.43452 | 0.45868 | 0.48715 | 3.5 | 4.30 Other | | 0.1668 | | | 1.56 Nlocal: 866.75 ave 888 max 845 min Histogram: 1 0 1 1 1 1 1 0 1 1 Nghost: 1779.88 ave 1811 max 1765 min Histogram: 1 2 2 2 0 0 0 0 0 1 Neighs: 27600.8 ave 29731 max 26631 min Histogram: 3 1 1 0 1 1 0 0 0 1 Total # of neighbors = 220806 Ave neighs/atom = 31.844 Neighbor list builds = 1297 Dangerous builds = 0 variable piston_dz equal f_piston_z_ave-v_piston_z displace_atoms wall_top move 0.0 0.0 v_piston_dz units box unfix piston_z_ave unfix 2 unfix 3 unfix 4 run 10000 Per MPI rank memory allocation (min/avg/max) = 4.176 | 4.18 | 4.183 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 0.62953409 -5.0155077 0 -4.0713427 -0.34848099 10944 21000 0.62973205 -5.0065161 0 -4.0620542 -0.37393275 10944 22000 0.61951628 -4.9996386 0 -4.0704982 -0.27158191 10944 23000 0.62458281 -5.0043503 0 -4.0676112 -0.29527759 10944 24000 0.61591067 -5.0302073 0 -4.1064746 -0.35627988 10944 25000 0.62716416 -5.0088245 0 -4.068214 -0.29019205 10944 26000 0.62207004 -5.0052212 0 -4.0722507 -0.30898922 10944 27000 0.63479387 -5.0132939 0 -4.0612404 -0.36778609 10944 28000 0.63313447 -5.0055397 0 -4.055975 -0.27698413 10944 29000 0.64399285 -5.0044435 0 -4.0385935 -0.30547482 10944 30000 0.6256828 -5.0071323 0 -4.0687435 -0.31534142 10944 Loop time of 10.5133 on 8 procs for 10000 steps with 6934 atoms Performance: 410908.584 tau/day, 951.177 timesteps/s 99.8% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2728 | 6.5399 | 6.8293 | 9.3 | 62.21 Neigh | 1.9426 | 2.0992 | 2.269 | 10.2 | 19.97 Comm | 0.91018 | 1.4062 | 1.8652 | 35.6 | 13.38 Output | 0.012697 | 0.012712 | 0.012788 | 0.0 | 0.12 Modify | 0.25502 | 0.29754 | 0.34668 | 7.3 | 2.83 Other | | 0.1577 | | | 1.50 Nlocal: 866.75 ave 884 max 847 min Histogram: 1 0 1 0 1 2 1 1 0 1 Nghost: 1789 ave 1803 max 1772 min Histogram: 1 0 1 0 2 0 1 1 1 1 Neighs: 27605.2 ave 28864 max 26429 min Histogram: 1 1 1 0 2 0 0 1 1 1 Total # of neighbors = 220842 Ave neighs/atom = 31.8491 Neighbor list builds = 1290 Dangerous builds = 0 fix 8 wall aveforce 0.0 0.0 NULL fix 9 wall setforce NULL NULL 0.0 fix 10 wall nve velocity wall set 0.0 0.0 0.0 dump 2 all atom 100 dump2.lammpstrj run 1000 Per MPI rank memory allocation (min/avg/max) = 5.209 | 5.213 | 5.217 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 0.6255486 -5.0071323 0 -4.0689448 -0.31542643 10944 31000 0.63193303 -5.0032264 0 -4.0554635 -0.27404099 10944 Loop time of 1.07996 on 8 procs for 1000 steps with 6934 atoms Performance: 400015.802 tau/day, 925.963 timesteps/s 99.9% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62125 | 0.65649 | 0.68732 | 3.1 | 60.79 Neigh | 0.18978 | 0.20736 | 0.22327 | 3.3 | 19.20 Comm | 0.086109 | 0.1368 | 0.19343 | 11.9 | 12.67 Output | 0.011535 | 0.012047 | 0.013326 | 0.5 | 1.12 Modify | 0.044328 | 0.049 | 0.055115 | 2.1 | 4.54 Other | | 0.01825 | | | 1.69 Nlocal: 866.75 ave 881 max 854 min Histogram: 1 0 0 3 2 0 0 0 1 1 Nghost: 1784 ave 1811 max 1760 min Histogram: 2 0 0 2 0 1 1 0 1 1 Neighs: 27612.9 ave 28531 max 25959 min Histogram: 1 0 0 1 1 1 0 0 1 3 Total # of neighbors = 220903 Ave neighs/atom = 31.8579 Neighbor list builds = 127 Dangerous builds = 0 run 10000 Per MPI rank memory allocation (min/avg/max) = 5.209 | 5.213 | 5.217 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 0.63193303 -5.0032264 0 -4.0554635 -0.27404099 10944 32000 0.62857889 -5.0094593 0 -4.0667269 -0.32656534 10944 33000 0.62188795 -5.0058869 0 -4.0731895 -0.29563554 10944 34000 0.62074572 -4.994171 0 -4.0631867 -0.29314555 10944 35000 0.62944738 -5.0122077 0 -4.0681728 -0.33601307 10944 36000 0.62576193 -5.0047483 0 -4.0662408 -0.33250474 10944 37000 0.62336223 -5.0005295 0 -4.065621 -0.28641481 10944 38000 0.62224217 -5.000709 0 -4.0674804 -0.31751109 10944 39000 0.61761431 -4.9875847 0 -4.0612968 -0.21727852 10944 40000 0.63551825 -5.008797 0 -4.0556571 -0.3296247 10944 41000 0.62905562 -5.0068977 0 -4.0634503 -0.27019069 10944 Loop time of 10.7715 on 8 procs for 10000 steps with 6934 atoms Performance: 401059.334 tau/day, 928.378 timesteps/s 99.8% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2972 | 6.5436 | 6.8542 | 8.4 | 60.75 Neigh | 1.9411 | 2.0945 | 2.2559 | 9.6 | 19.44 Comm | 0.87946 | 1.3834 | 1.8195 | 33.0 | 12.84 Output | 0.11589 | 0.12092 | 0.1333 | 1.5 | 1.12 Modify | 0.42123 | 0.45968 | 0.50219 | 5.6 | 4.27 Other | | 0.1693 | | | 1.57 Nlocal: 866.75 ave 884 max 849 min Histogram: 1 1 1 0 1 1 0 1 1 1 Nghost: 1792.38 ave 1804 max 1774 min Histogram: 1 0 0 0 1 2 0 1 2 1 Neighs: 27634 ave 28790 max 26549 min Histogram: 1 0 1 1 1 1 2 0 0 1 Total # of neighbors = 221072 Ave neighs/atom = 31.8823 Neighbor list builds = 1287 Dangerous builds = 0 Total wall time: 0:00:44