LAMMPS (12 Dec 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:87) using 1 OpenMP thread(s) per MPI task #Defining input parameters: variable epsilon1 equal 5.0 variable sig2 equal 0.2 variable n_crowd equal 78624 variable lz equal 29.25 variable i equal 1 variable r equal 3.5 variable randseed equal 1251 #--------------------- (2) Initialization --------------------- units lj # Lennard-Jones units. dimension 3 # 3 dimensional simulation. boundary f f p # Periodic (p) in z direction but non-periodic and fixed (f) in x and y directions. atom_style bond #--------------------- (3) Neighbor Lists --------------------- neighbor 0.2 bin neigh_modify delay 0 every 1 check yes one 300 page 3000 #--------------------- (4) Processors Communications --------------------- #--------------------- (5) Atom Definition --------------------- #---------- Read input file ---------- read_data data.chain.80 orthogonal box = (-4.1 -4.1 -5.03) to (4.1 4.1 5.88713) 4 by 2 by 4 MPI processor grid reading atoms ... 80 atoms reading velocities ... 80 velocities scanning bonds ... 1 = max bonds/atom reading bonds ... 79 bonds 2 = max # of 1-2 neighbors 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 6 = max # of special neighbors #---------- Reshape simulation box/Define simulation box ---------- change_box all x final -${r} ${r} y final -${r} ${r} z final -${lz} ${lz} boundary f f p units box change_box all x final -3.5 ${r} y final -${r} ${r} z final -${lz} ${lz} boundary f f p units box change_box all x final -3.5 3.5 y final -${r} ${r} z final -${lz} ${lz} boundary f f p units box change_box all x final -3.5 3.5 y final -3.5 ${r} z final -${lz} ${lz} boundary f f p units box change_box all x final -3.5 3.5 y final -3.5 3.5 z final -${lz} ${lz} boundary f f p units box change_box all x final -3.5 3.5 y final -3.5 3.5 z final -29.25 ${lz} boundary f f p units box change_box all x final -3.5 3.5 y final -3.5 3.5 z final -29.25 29.25 boundary f f p units box orthogonal box = (-3.5 -4.1 -5.03) to (3.5 4.1 5.88713) orthogonal box = (-3.5 -3.5 -5.03) to (3.5 3.5 5.88713) orthogonal box = (-3.5 -3.5 -29.25) to (3.5 3.5 29.25) region cylshell cylinder z 0.0 0.0 ${r} INF INF units box region cylshell cylinder z 0.0 0.0 3.5 INF INF units box #---------- Create atoms ---------- create_atoms 2 random ${n_crowd} ${randseed} cylshell units box create_atoms 2 random 78624 ${randseed} cylshell units box create_atoms 2 random 78624 1251 cylshell units box Created 78624 atoms Time spent = 0.00443507 secs #---------- Group atoms ---------- group bug type 1 80 atoms in group bug group crowd type 2 78624 atoms in group crowd #---------- Define atoms masses ---------- mass 1 1.0 mass 2 1.0 #---------- Set velocity of the chain ---------- #----- Define a temperature compute for the chain and use to set velocity for the chain ----- compute mobile bug temp velocity bug create 1.0 ${randseed} temp mobile velocity bug create 1.0 1251 temp mobile #--------------------- (6) Interatomic/molecular Potential --------------------- #---------- Lennard-Jones potential among all particles ---------- #---------- (6-a) Variables ---------- variable sig1 equal 1.0 variable sig12 equal (${sig1}+${sig2})/2 variable sig12 equal (1+${sig2})/2 variable sig12 equal (1+0.2)/2 variable cutoff11 equal ${sig1}*1.12246 variable cutoff11 equal 1*1.12246 variable cutoff12 equal ((${sig1}+${sig2})/2.0)*1.12246 variable cutoff12 equal ((1+${sig2})/2.0)*1.12246 variable cutoff12 equal ((1+0.2)/2.0)*1.12246 variable cutoff22 equal ${sig2}*1.12246 variable cutoff22 equal 0.2*1.12246 pair_style lj/cut 1.12246 # Cutoff distance = 2^(1/6) = 1.12246. For each pair, this cutoff is multiplied by sig_{ij} to give the real cutoff for each pair. #Pair coefficient: type-i type-j (i should always be smaller than j) epsilon=1 sigma=(a_i+a_j)/2 cutoff=((sig_i+sig_j)/2)*2^(1/6) pair_coeff 1 1 1.0 ${sig1} ${cutoff11} pair_coeff 1 1 1.0 1 ${cutoff11} pair_coeff 1 1 1.0 1 1.12246 pair_coeff 1 2 1.0 ${sig12} ${cutoff12} pair_coeff 1 2 1.0 0.6 ${cutoff12} pair_coeff 1 2 1.0 0.6 0.673476 pair_coeff 2 2 1.0 ${sig2} ${cutoff22} pair_coeff 2 2 1.0 0.2 ${cutoff22} pair_coeff 2 2 1.0 0.2 0.224492 #---------- FENE potential among the chain's monomers ---------- #---------- (6-b) Variables ---------- variable sig1_fene equal 1.5*${sig1} variable sig1_fene equal 1.5*1 variable k1_fene equal 30/(${sig1}*${sig1}) variable k1_fene equal 30/(1*${sig1}) variable k1_fene equal 30/(1*1) bond_style fene #Bond coefficient: type-i K=(30*epsilon)/((a_i+a_j_^2) R_0=1.5*((a_i+a_j)/2 ) epsilon=1 sigma=(a_i+a_j)/2 bond_coeff 1 ${k1_fene} ${sig1_fene} 1.0 ${sig1} bond_coeff 1 30 ${sig1_fene} 1.0 ${sig1} bond_coeff 1 30 1.5 1.0 ${sig1} bond_coeff 1 30 1.5 1.0 1 #---------- Weighting coefficient for bonded atoms with pairwise interactions (Example,LJ interaction of two monomers in a chain) ---------- special_bonds fene 2 = max # of 1-2 neighbors 6 = max # of special neighbors #--------------------- (7) Settings --------------------- #---------- Equilibration/Method of integration of equation of motion ---------- # Microcanonical ensamble: fix F_nve all nve/limit 0.01 #---------- Brownian dynamics for all particles ---------- fix F_langevin all langevin 1.0 1.0 10.0 ${randseed} fix F_langevin all langevin 1.0 1.0 10.0 1251 #---------- Lennard-Jones potential between the lateral wall and each type of particles ---------- fix F_wall1 bug wall/region cylshell lj126 ${epsilon1} ${sig1} ${cutoff11} # Interaction between the lateral wall and the monomers. fix F_wall1 bug wall/region cylshell lj126 5 ${sig1} ${cutoff11} fix F_wall1 bug wall/region cylshell lj126 5 1 ${cutoff11} fix F_wall1 bug wall/region cylshell lj126 5 1 1.12246 fix F_wall2 crowd wall/region cylshell lj126 1.0 ${sig12} ${cutoff12} # Interaction between the lateral wall and the crowders. fix F_wall2 crowd wall/region cylshell lj126 1.0 0.6 ${cutoff12} fix F_wall2 crowd wall/region cylshell lj126 1.0 0.6 0.673476 fix F_recenter bug recenter NULL NULL 0.0 shift all units box #--------------------- (8) Run a simulation --------------------- #---------- Equilibration run (Dynamic phase) timestep 0.01 thermo 10000 dump D_all_dynamic all atom 1000 all.dynamic.i${i}.lammpstrj dump D_all_dynamic all atom 1000 all.dynamic.i1.lammpstrj dump D_bug_dynamic bug atom 1000 bug.dynamic.i${i}.lammpstrj dump D_bug_dynamic bug atom 1000 bug.dynamic.i1.lammpstrj dump_modify D_bug_dynamic scale no dump_modify D_all_dynamic scale no run 1000000 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 300, page size: 3000 master list distance cutoff = 1.32246 ghost atom cutoff = 1.32246 binsize = 0.66123, bins = 11 11 89 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 5.846 | 6.225 | 7.193 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.0010037737 8.3523242e+15 27.024869 8.3523242e+15 9.1730169e+17 10000 0.14749528 -0.32218816 0.020399932 -0.080548124 14.402894 20000 0.14770414 -0.32012256 0.020423669 -0.0781455 14.254306 30000 0.14768671 -0.32159347 0.02038633 -0.079679888 14.172718 40000 0.14768707 -0.31895038 0.020401874 -0.077020719 14.162322 50000 0.14752853 -0.32518538 0.02039068 -0.083504715 14.250513 60000 0.14791157 -0.3209876 0.020390962 -0.078732104 14.22402 70000 0.14786458 -0.32057136 0.020386005 -0.078391305 14.242055 80000 0.14740416 -0.3200893 0.020419427 -0.07856644 14.234951 90000 0.14771998 -0.32153252 0.020410945 -0.07954442 14.265296 100000 0.14694701 -0.32427323 0.020401193 -0.08345432 14.272611 110000 0.14774767 -0.31965857 0.020365934 -0.077673953 14.144527 120000 0.14777928 -0.31930799 0.020398983 -0.07724291 14.293618 130000 0.14785178 -0.32097294 0.02038274 -0.078815346 14.17926 140000 0.14713368 -0.32244099 0.020410281 -0.081332999 14.255152 150000 0.14782173 -0.32192794 0.020390092 -0.079808068 14.254902 160000 0.14757078 -0.31986211 0.020413667 -0.078095085 14.058025 170000 0.147763 -0.3186731 0.020392489 -0.076638922 14.166409 180000 0.14767147 -0.32228386 0.020403314 -0.080376157 14.13687 190000 0.1481374 -0.32177506 0.020386405 -0.079185384 14.2568 200000 0.14782331 -0.319211 0.020373078 -0.077105768 14.136477 210000 0.14763099 -0.32098335 0.020388378 -0.0791513 14.328744 220000 0.14780089 -0.31827301 0.020397672 -0.076176819 14.046341 230000 0.14679619 -0.32377279 0.020396591 -0.083184713 14.218218 240000 0.14804651 -0.32276021 0.020390181 -0.080303096 14.190782 250000 0.14761439 -0.31872317 0.020380334 -0.076924066 14.164959 260000 0.14756675 -0.32047418 0.020398956 -0.078727909 14.150481 270000 0.14754359 -0.32042648 0.02042884 -0.078685067 14.284269 280000 0.14748337 -0.31778178 0.020370306 -0.076189239 14.056495 290000 0.14789444 -0.31955901 0.020402505 -0.077317662 14.147002 300000 0.14746875 -0.32088495 0.020407529 -0.07927711 14.347156 310000 0.14724413 -0.31895982 0.020376679 -0.07771976 14.100632 320000 0.14760343 -0.3226206 0.020366179 -0.08085209 14.181245 330000 0.14798336 -0.32223071 0.020385568 -0.079872923 14.28386 340000 0.14773336 -0.3224543 0.020382129 -0.080474942 14.325736 350000 0.14758813 -0.31969598 0.020405156 -0.077911448 14.250371 360000 0.14718909 -0.31779568 0.020396358 -0.076618503 14.23038 370000 0.1480541 -0.31954432 0.020412577 -0.077053418 14.153287 380000 0.14703389 -0.32125394 0.020377389 -0.080328514 14.313383 390000 0.14726814 -0.3197442 0.020400682 -0.078444106 14.199952 400000 0.14735851 -0.31947305 0.020386963 -0.078051122 14.2564 410000 0.14707756 -0.32268003 0.020402455 -0.081664044 14.228174 420000 0.1477286 -0.32063622 0.020369148 -0.078676986 14.254556 430000 0.1474547 -0.32209924 0.020401124 -0.080518878 14.300933 440000 0.14753627 -0.32034386 0.020388251 -0.07865401 14.247045 450000 0.14778186 -0.32137715 0.020410127 -0.079297049 14.180291 460000 0.14807291 -0.32196732 0.020412279 -0.079448487 14.219158 470000 0.14736312 -0.32295573 0.020409566 -0.081504286 14.219528 480000 0.14782211 -0.31951108 0.020373671 -0.077407067 14.096753 490000 0.14793303 -0.31967752 0.020385974 -0.077394828 14.186848 500000 0.14758274 -0.31788758 0.020401928 -0.076114356 14.140603 510000 0.14738206 -0.32344074 0.020387861 -0.081982603 14.233663 520000 0.14708365 -0.32236339 0.020423372 -0.081317347 14.322891 530000 0.1477026 -0.31912308 0.020398314 -0.077173675 14.158147 540000 0.1473143 -0.32234665 0.020403998 -0.080974016 14.269843 550000 0.14747697 -0.32392512 0.020405367 -0.082307112 14.376688 560000 0.14788725 -0.31992051 0.020393003 -0.077699445 14.183411 570000 0.14706816 -0.32249956 0.020389427 -0.081510694 14.416967 580000 0.14772724 -0.32043309 0.020394258 -0.078450788 14.278376 590000 0.14795632 -0.31959467 0.020386371 -0.077276636 14.161186 600000 0.14727944 -0.32139565 0.020413215 -0.080066078 14.252474 610000 0.14750643 -0.32269377 0.02039764 -0.081039295 14.149883 620000 0.14778363 -0.31809297 0.020415304 -0.07600504 14.110602 630000 0.14726011 -0.32014138 0.020421696 -0.078832318 14.096535 640000 0.14751991 -0.31964543 0.020374065 -0.077994313 14.053374 650000 0.14781874 -0.32002028 0.020383605 -0.077911383 14.074986 660000 0.14775057 -0.31864886 0.020401381 -0.076624433 14.288764 670000 0.14724418 -0.31996438 0.020447375 -0.078653546 14.260197 680000 0.14767875 -0.3187893 0.020382588 -0.0768914 14.22564 690000 0.1471922 -0.32012737 0.020385661 -0.078956207 14.190767 700000 0.14762489 -0.32086336 0.020367215 -0.079061619 14.30468 710000 0.14734176 -0.3226529 0.02038845 -0.081254617 14.204286 720000 0.14765976 -0.32168188 0.020417391 -0.079777668 14.312421 730000 0.14769974 -0.31886869 0.020406971 -0.076914935 14.125729 740000 0.14792924 -0.31930138 0.020382491 -0.077027846 14.169891 750000 0.14725633 -0.3216283 0.020404443 -0.08034218 14.241772 760000 0.14778764 -0.32182885 0.020383863 -0.07976634 14.20716 770000 0.14779883 -0.32019742 0.020369445 -0.078132542 14.090294 780000 0.14773438 -0.32296823 0.020395074 -0.080974407 14.198069 790000 0.14721009 -0.32248631 0.020404391 -0.081269584 14.256622 800000 0.1469961 -0.32163346 0.020393496 -0.080748614 14.221672 810000 0.14819525 -0.31902741 0.020382284 -0.076355073 14.179919 820000 0.1474604 -0.32440608 0.020374918 -0.082843373 14.215793 830000 0.14754805 -0.31932535 0.020411634 -0.077594457 14.223882 840000 0.14799479 -0.32201271 0.020377678 -0.07964567 14.224605 850000 0.14778631 -0.32222429 0.020414039 -0.080133602 14.193415 860000 0.14717225 -0.32073195 0.020376674 -0.079599715 14.174117 870000 0.14731229 -0.32086322 0.020384752 -0.079512837 14.190024 880000 0.14782831 -0.32434167 0.020370999 -0.082231013 14.20165 890000 0.14760475 -0.31894236 0.020395844 -0.077142202 14.172388 900000 0.14734296 -0.32280856 0.020403336 -0.081393587 14.317547 910000 0.14762291 -0.32055788 0.020413982 -0.078712339 14.104256 920000 0.14759089 -0.31986154 0.020395265 -0.078082762 14.116817 930000 0.1479276 -0.32207613 0.020379827 -0.079807724 14.161406 940000 0.14811138 -0.31774837 0.020377127 -0.075206994 14.089133 950000 0.14779984 -0.31909297 0.020387554 -0.077008475 14.117439 960000 0.14746553 -0.31824857 0.020383557 -0.076669518 14.153237 970000 0.14805147 -0.31892097 0.020373588 -0.076472992 14.201373 980000 0.14789327 -0.32256062 0.020375993 -0.080347542 14.183905 990000 0.14780569 -0.32202612 0.020366846 -0.079953558 14.33913 1000000 0.14796371 -0.32064598 0.020441441 -0.078261804 14.327983 Loop time of 4727.62 on 32 procs for 1000000 steps with 78704 atoms Performance: 182755.805 tau/day, 211.523 timesteps/s 75.8% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.885 | 154.09 | 256.23 | 579.0 | 3.26 Bond | 0.22908 | 0.41735 | 0.90661 | 29.8 | 0.01 Neigh | 2887.6 | 2931.1 | 2957 | 34.0 | 62.00 Comm | 772.71 | 890.28 | 1047.9 | 260.5 | 18.83 Output | 10.629 | 10.862 | 11.233 | 4.7 | 0.23 Modify | 469.26 | 605.47 | 768.62 | 353.3 | 12.81 Other | | 135.4 | | | 2.86 Nlocal: 2459.5 ave 3693 max 1404 min Histogram: 16 0 0 0 0 0 2 1 3 10 Nghost: 8048.5 ave 10763 max 5396 min Histogram: 6 10 0 0 0 0 0 7 1 8 Neighs: 18039.3 ave 29653 max 9206 min Histogram: 16 0 0 0 0 2 0 3 7 4 Total # of neighbors = 577257 Ave neighs/atom = 7.33453 Ave special neighs/atom = 0.00200752 Neighbor list builds = 98703 Dangerous builds = 1 write_restart ./restart_before.i${i} write_restart ./restart_before.i1 undump D_all_dynamic undump D_bug_dynamic # Wiping out commands unfix F_nve unfix F_recenter #---------- After equilibration (Data gathering run) #Reset some settings fix F_nve all nve fix F_recenter bug recenter NULL NULL 0.0 shift all units box timestep 0.002 dump D_bug bug atom 1000 bug.i${i}.lammpstrj dump D_bug bug atom 1000 bug.i1.lammpstrj dump_modify D_bug scale no variable fname string input.lmp variable j loop 10 pad #Having 10 roughly 7GB-size dump files padding with 2 label dump_loop dump D_all all atom 1000 all.i${i}.j${j}.lammpstrj dump D_all all atom 1000 all.i1.j${j}.lammpstrj dump D_all all atom 1000 all.i1.j01.lammpstrj dump_modify D_all scale no pad 2 restart 1000000 ./restarts/restart.${i} restart 1000000 ./restarts/restart.1 run 5000000 Per MPI rank memory allocation (min/avg/max) = 5.906 | 6.529 | 7.425 Mbytes Step Temp E_pair E_mol TotEng Press 1000000 0.14796371 -0.32064598 0.020441441 -0.078261804 14.327983 1010000 0.97381363 -0.35373553 0.02130021 1.1282666 73.221914 1020000 1.0009915 -0.35479192 0.021558316 1.1682346 74.840038 1030000 0.99898569 -0.35242331 0.021424466 1.1674606 75.001532 1040000 0.99845155 -0.35104374 0.02130639 1.1679209 75.564808 1050000 0.99643705 -0.35096347 0.021438578 1.1651117 74.905374 1060000 0.99917594 -0.35322959 0.021501606 1.1670169 75.829774 1070000 1.004535 -0.35314335 0.021470064 1.1751101 74.845021 1080000 1.00099 -0.35052917 0.021593427 1.1725301 75.33986 1090000 1.0027357 -0.35521583 0.021597748 1.1704663 75.021453 1100000 1.0001937 -0.35394843 0.021092713 1.1674157 74.577051 1110000 0.99988311 -0.35326675 0.021440226 1.1679791 75.434178 1120000 0.99737703 -0.35663926 0.021292305 1.1606996 74.618235 1130000 1.0059494 -0.3538335 0.02150013 1.1765716 75.295333 1140000 1.0032387 -0.35186141 0.021642534 1.1746201 75.360567 1150000 1.0005885 -0.35375034 0.021589223 1.1687026 74.641468 1160000 1.0013332 -0.35313742 0.021257885 1.1701012 75.399721 1170000 1.0007854 -0.35296676 0.021570586 1.1697629 75.076614 1180000 0.99846934 -0.35200933 0.021312521 1.1669882 75.234109 1190000 0.99608607 -0.35349879 0.021412577 1.1620239 74.746365 1200000 1.0006337 -0.35145614 0.021602268 1.1710776 75.71784 1210000 0.9988695 -0.35173877 0.021450809 1.1679973 75.25257 1220000 0.99805041 -0.35157324 0.02129397 1.1667773 75.10423 1230000 0.99852308 -0.35975528 0.021532124 1.1595424 75.074669 1240000 1.0012403 -0.35608619 0.021593938 1.1673491 75.647302 1250000 1.0004755 -0.35387443 0.021284135 1.1681038 75.044434 1260000 1.0042564 -0.35403147 0.021571771 1.1739057 75.489077 1270000 1.0024908 -0.35143088 0.021373143 1.1736594 74.752003 1280000 0.9991245 -0.35367542 0.021419172 1.1664115 75.205136 1290000 1.0014834 -0.35316456 0.021466132 1.1705075 75.603398 1300000 0.99511404 -0.35638735 0.021274556 1.1575393 75.145801 1310000 1.0028857 -0.35348753 0.021337842 1.1721598 75.342124 1320000 1.0005207 -0.35205388 0.021385698 1.1700938 75.07192 1330000 1.0004973 -0.35340809 0.021466664 1.1687855 74.936356 1340000 0.99703407 -0.3559259 0.021330078 1.1609363 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74.38388 4730000 0.99789721 -0.35325081 0.021315917 1.1648919 75.179799 4740000 0.99809912 -0.35286852 0.021379228 1.1656404 74.960287 4750000 0.99737187 -0.34978954 0.021333279 1.1675825 75.116405 4760000 1.0069689 -0.35416496 0.021381005 1.1776502 75.105761 4770000 1.0047925 -0.35345647 0.021510945 1.1752241 75.265773 4780000 0.99495066 -0.3511286 0.021308301 1.1625867 74.896568 4790000 1.0021269 -0.3530248 0.021400005 1.1715464 75.318734 4800000 1.003376 -0.35182888 0.021528762 1.1747447 75.2317 4810000 0.99956068 -0.35326805 0.021366982 1.1674209 75.79366 4820000 1.0025227 -0.3514463 0.021474778 1.1737934 75.035556 4830000 0.9985164 -0.35142834 0.021413122 1.1677404 75.192402 4840000 0.996758 -0.35160633 0.021191318 1.164703 74.975937 4850000 0.9981338 -0.3532041 0.021512357 1.1654899 74.902096 4860000 1.0015734 -0.34998395 0.021548868 1.1739059 75.113247 4870000 0.99790971 -0.35056579 0.021326588 1.1676063 75.545813 4880000 0.99992812 -0.34888779 0.021307805 1.1722931 75.080169 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1.0006311 -0.35599897 0.021452522 1.1663811 74.810506 5060000 0.9921597 -0.35464714 0.021380058 1.1549536 74.422347 5070000 0.99974091 -0.35365928 0.021280561 1.1672136 74.807583 5080000 0.99600168 -0.35126087 0.021522288 1.164245 74.597812 5090000 0.99660145 -0.35463 0.021142473 1.1613957 75.146492 5100000 0.99382196 -0.35014402 0.021163729 1.1617337 74.841007 5110000 0.99513742 -0.35159154 0.0211946 1.1622902 74.974745 5120000 0.99633301 -0.35293149 0.021116161 1.1626652 75.232382 5130000 1.0020749 -0.35531753 0.021329324 1.1691051 75.164863 5140000 1.0024007 -0.3511171 0.021442325 1.1739071 75.516859 5150000 1.0031622 -0.35223327 0.021387507 1.1738784 75.523431 5160000 0.99902462 -0.3470015 0.021224354 1.1727407 75.62486 5170000 1.0009128 -0.3542564 0.021347132 1.1684409 75.010187 5180000 0.99561307 -0.35067691 0.021260933 1.1639846 75.169865 5190000 1.0016251 -0.34724598 0.021403123 1.1765756 75.614979 5200000 0.99927453 -0.3532647 0.021184891 1.1668129 75.310035 5210000 1.0050606 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0.021570502 1.164476 75.161598 5700000 1.0021746 -0.35748385 0.021179856 1.1669388 74.930448 5710000 1.0026315 -0.35166428 0.021261737 1.1735256 75.465817 5720000 1.0028804 -0.34955516 0.021512938 1.1762593 75.702773 5730000 0.99970155 -0.35136615 0.021208839 1.169376 74.987733 5740000 1.0010274 -0.35339585 0.021406738 1.169533 74.934617 5750000 0.99524876 -0.35530628 0.021265018 1.1588129 74.386329 5760000 0.99888433 -0.3480251 0.021556618 1.171839 76.089909 5770000 0.99564736 -0.35379198 0.021367424 1.1610275 75.421834 5780000 1.0011607 -0.35429462 0.021387716 1.168815 74.642093 5790000 0.99619963 -0.35256275 0.021322321 1.16304 75.094187 5800000 1.000246 -0.34902579 0.021177968 1.1725021 74.815816 5810000 1.0039464 -0.35140014 0.021292561 1.1757929 75.797675 5820000 0.99971975 -0.35080762 0.021388788 1.1701417 75.075368 5830000 0.99664963 -0.35217285 0.021356588 1.1641392 74.766439 5840000 0.99878418 -0.35193456 0.021477053 1.1676997 75.538821 5850000 0.99816767 -0.35176469 0.021187338 1.1666551 75.059913 5860000 1.0016002 -0.35178511 0.021406517 1.1720026 75.801278 5870000 1.0003883 -0.35264654 0.021025539 1.1689423 74.962038 5880000 1.0004045 -0.35463923 0.02127974 1.1672282 75.213504 5890000 0.9998819 -0.3531508 0.021453286 1.1681063 74.729508 5900000 0.99525439 -0.35319181 0.021441031 1.1611118 75.24686 5910000 1.0031679 -0.34951451 0.021366045 1.1765843 75.358364 5920000 0.99911752 -0.35143439 0.021343679 1.1685665 75.238894 5930000 0.99332398 -0.34911312 0.021482354 1.1623363 74.481043 5940000 0.99763885 -0.34926312 0.021517847 1.168694 75.15293 5950000 0.99919351 -0.34931081 0.021376921 1.1708373 74.759153 5960000 0.99506224 -0.35151022 0.021369684 1.1624339 74.737109 5970000 1.0018421 -0.3503537 0.021846012 1.1742363 75.355962 5980000 0.99543538 -0.35133504 0.021555793 1.1633548 74.730308 5990000 1.0035508 -0.35065297 0.02154502 1.1761992 75.421061 6000000 0.99552222 -0.35456486 0.021302739 1.1600022 74.73772 Loop time of 24454.5 on 32 procs for 5000000 steps with 78704 atoms Performance: 35330.974 tau/day, 204.462 timesteps/s 73.4% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 394.24 | 790.56 | 1303.7 |1270.9 | 3.23 Bond | 0.99466 | 1.8393 | 3.6972 | 64.3 | 0.01 Neigh | 12557 | 12786 | 12941 | 106.3 | 52.28 Comm | 4394.3 | 5518.9 | 6902.5 | 926.9 | 22.57 Output | 45.047 | 48.451 | 64.597 | 52.3 | 0.20 Modify | 3105.1 | 4226.5 | 5583 |1191.5 | 17.28 Other | | 1083 | | | 4.43 Nlocal: 2459.5 ave 3651 max 1357 min Histogram: 16 0 0 0 0 0 0 1 5 10 Nghost: 7966.72 ave 10588 max 5417 min Histogram: 8 8 0 0 0 0 0 7 1 8 Neighs: 17855.7 ave 28745 max 9034 min Histogram: 16 0 0 0 0 0 0 5 5 6 Total # of neighbors = 571382 Ave neighs/atom = 7.25989 Ave special neighs/atom = 0.00200752 Neighbor list builds = 481381 Dangerous builds = 0 undump D_all next j jump ${fname} dump_loop # input.lmp is the input script itself to prevent any issues related to stdin and SELF. jump input.lmp dump_loop dump D_all all atom 1000 all.i${i}.j${j}.lammpstrj dump D_all all atom 1000 all.i1.j${j}.lammpstrj dump D_all all atom 1000 all.i1.j02.lammpstrj dump_modify D_all scale no pad 2 restart 1000000 ./restarts/restart.${i} restart 1000000 ./restarts/restart.1 run 5000000 Per MPI rank memory allocation (min/avg/max) = 5.908 | 6.541 | 7.424 Mbytes Step Temp E_pair E_mol TotEng Press 6000000 0.99552222 -0.35456486 0.021302739 1.1600022 74.73772 6010000 0.99916906 -0.35127095 0.021755536 1.1692191 75.276035 6020000 0.99398471 -0.35067686 0.021521656 1.1618029 74.964573 6030000 0.99777001 -0.35309502 0.021224033 1.164765 74.467235 6040000 1.0016342 -0.35067057 0.021244782 1.1730064 75.27975 6050000 1.0015179 -0.35018444 0.021509629 1.173583 75.036929 6060000 1.005251 -0.35016416 0.021658585 1.1793517 75.856974 6070000 0.99623611 -0.35245316 0.021746984 1.163629 74.734928 6080000 0.99720236 -0.35367403 0.021205969 1.1633165 75.080525 6090000 0.99976945 -0.35187236 0.021288188 1.169051 75.02126 6100000 0.99621715 -0.35448288 0.021316092 1.1611399 74.549068 6110000 1.0063075 -0.3491939 0.021269996 1.1815182 74.949124 6120000 1.0028912 -0.35291108 0.021411693 1.1728182 75.263789 6130000 0.99535872 -0.34984474 0.021516243 1.1646906 75.593322 6140000 1.004131 -0.35230585 0.02133546 1.175207 75.266283 6150000 0.99985095 -0.35086744 0.02136896 1.1702589 75.040157 6160000 0.99867738 -0.35673327 0.021435839 1.1626996 75.243483 6170000 1.0047053 -0.35236278 0.02124223 1.1759183 74.760009 6180000 1.0051738 -0.35067807 0.021162872 1.1782264 75.746265 6190000 0.99977359 -0.35170774 0.021678383 1.169612 75.620212 6200000 1.0013347 -0.34827161 0.02130205 1.1750134 75.43906 6210000 0.99841826 -0.35094752 0.021394004 1.1680548 75.230936 6220000 0.99802477 -0.35199008 0.021293287 1.1663213 74.758243 6230000 0.99889365 -0.35125806 0.021551088 1.1686145 75.306224 6240000 0.99807936 -0.349254 0.021156439 1.1690025 74.609998 6250000 1.0003617 -0.35179739 0.021423954 1.17015 75.069103 6260000 0.99832743 -0.35044217 0.021358675 1.1683886 75.196783 6270000 1.0031392 -0.35051971 0.0215643 1.1757342 75.371941 6280000 1.0064366 -0.3530328 0.021364854 1.1779678 74.923722 6290000 1.0036441 -0.35008231 0.021258312 1.176623 75.031294 6300000 0.99730082 -0.3521863 0.021250439 1.1649964 75.352329 6310000 0.997191 -0.35494127 0.021191857 1.1620181 74.652598 6320000 0.99976725 -0.35333017 0.021546205 1.1678478 74.954341 6330000 0.99415193 -0.35128414 0.021090648 1.1610155 74.787762 6340000 1.0019787 -0.35453249 0.021424623 1.1698411 75.602953 6350000 1.002367 -0.35883171 0.021379818 1.1660796 75.496836 6360000 0.99800879 -0.35375713 0.021315545 1.1645526 74.631043 6370000 0.99746061 -0.35326834 0.021604286 1.1645079 75.386262 6380000 0.99978324 -0.35184933 0.021272497 1.169079 75.313306 6390000 0.99802584 -0.3525487 0.021372139 1.1658432 75.308539 6400000 1.0018536 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0.021438143 1.1665319 75.320322 7210000 0.99608115 -0.35389465 0.02124284 1.1614509 75.327949 7220000 0.99740335 -0.35498826 0.021562034 1.1626598 75.091651 7230000 1.0009174 -0.35183188 0.021317448 1.1708425 74.616289 7240000 0.99811117 -0.35173114 0.021222718 1.1666393 74.998345 7250000 1.0046711 -0.34914001 0.021353719 1.1792012 75.071032 7260000 0.99823411 -0.35015419 0.021633131 1.1688111 74.714381 7270000 1.005791 -0.35100043 0.021284236 1.1789511 75.532724 7280000 0.99755054 -0.35064236 0.021297617 1.1669621 75.171451 7290000 0.99904204 -0.35519967 0.021359178 1.1647035 75.384634 7300000 1.0014024 -0.35122953 0.02129374 1.1721487 75.591696 7310000 1.0026502 -0.35097095 0.021298162 1.1742833 75.073726 7320000 0.99854402 -0.35543222 0.021189617 1.1635544 75.799946 7330000 0.99876261 -0.35038598 0.021278395 1.1690173 74.753668 7340000 1.0019735 -0.35277328 0.021511935 1.1716797 74.378554 7350000 1.0022427 -0.35453318 0.02162401 1.1704358 75.384627 7360000 0.99856844 -0.34946324 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1.1665814 74.75025 10100000 1.0008427 -0.34800027 0.021327435 1.1745722 75.067163 10110000 1.0010565 -0.35131291 0.021456708 1.1717094 74.472078 10120000 1.002079 -0.35442196 0.021219403 1.1698968 75.522967 10130000 0.998964 -0.3523277 0.020978521 1.1670778 75.08418 10140000 1.0014677 -0.35280247 0.021397637 1.1707777 75.100034 10150000 1.0025039 -0.3534543 0.021322156 1.1716047 75.516511 10160000 1.0039441 -0.34979582 0.021476205 1.1775773 75.676437 10170000 1.0029022 -0.34935513 0.02143856 1.1764176 74.988078 10180000 0.99926232 -0.35440436 0.021279784 1.1657499 75.069215 10190000 0.99443085 -0.35281248 0.021362402 1.1601772 74.44593 10200000 0.99345631 -0.35231075 0.021581814 1.1594366 75.055076 10210000 0.99987262 -0.35460662 0.021247167 1.1664304 75.586062 10220000 1.0059852 -0.35549716 0.021374333 1.1748359 75.198787 10230000 1.0040442 -0.35498502 0.021431339 1.1724935 75.202535 10240000 0.99779758 -0.3512826 0.02121874 1.1666135 74.588341 10250000 1.0014079 -0.35200537 0.021438628 1.171526 75.000673 10260000 1.0018493 -0.35304791 0.021331118 1.171038 75.505935 10270000 0.99890607 -0.35480037 0.021285296 1.164825 74.661993 10280000 0.99666529 -0.35383721 0.021383243 1.162525 75.255992 10290000 0.99886733 -0.35401271 0.021490276 1.1657595 74.580572 10300000 1.0038255 -0.35277615 0.021557995 1.1745009 75.21354 10310000 1.0002067 -0.35219387 0.021356804 1.1694539 75.494042 10320000 0.99856742 -0.35572613 0.021548319 1.1636543 74.806527 10330000 1.0014606 -0.34973558 0.021339018 1.1737753 75.284609 10340000 1.0018644 -0.35032429 0.021274433 1.1737276 75.110994 10350000 1.0001491 -0.35468328 0.021618238 1.1671396 75.352751 10360000 0.9977361 -0.35578217 0.021258558 1.1620615 74.645975 10370000 1.0031684 -0.35098621 0.021083829 1.1748311 75.310579 10380000 0.99695725 -0.35225665 0.021538567 1.1646988 75.877252 10390000 1.0002808 -0.35161473 0.021209441 1.1699968 75.214301 10400000 1.0040664 -0.35245642 0.021369392 1.1749934 74.832475 10410000 0.99721405 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1.0009901 -0.35434066 0.021422535 1.168548 75.439212 10580000 0.99799424 -0.35288942 0.021389232 1.1654722 74.61556 10590000 1.0032588 -0.35534545 0.021168139 1.1706917 75.245732 10600000 1.0034064 -0.35340285 0.021348963 1.1730365 74.951812 10610000 0.99819989 -0.35229609 0.021314089 1.1662988 74.346172 10620000 1.0017569 -0.35371475 0.021625178 1.1705267 75.301428 10630000 1.0006237 -0.35245364 0.021500863 1.1699638 75.005976 10640000 1.0001522 -0.35444179 0.021296348 1.1670639 75.099538 10650000 1.0029886 -0.34960611 0.021363067 1.1762207 74.534906 10660000 0.9955941 -0.35279808 0.021327682 1.1619018 75.241087 10670000 1.0006676 -0.35466337 0.021551149 1.1678701 75.241225 10680000 1.0037003 -0.35201676 0.021337133 1.1748516 75.70687 10690000 0.9985712 -0.34964289 0.021614891 1.1698098 75.519163 10700000 0.99874633 -0.35339387 0.021423506 1.1661301 75.469092 10710000 0.99905717 -0.35465501 0.021219791 1.1651315 74.902 10720000 1.0005162 -0.35336758 0.021303638 1.1686912 75.001106 10730000 1.0059582 -0.35331399 0.021353701 1.1769578 74.931967 10740000 0.99900132 -0.35379095 0.021282208 1.1659742 75.291176 10750000 1.001682 -0.35048936 0.021375511 1.1733901 75.109012 10760000 1.0018726 -0.35173221 0.021397783 1.1724553 75.707041 10770000 1.0006078 -0.35572333 0.021353321 1.1665226 74.688932 10780000 0.99561734 -0.35622065 0.02143147 1.1586179 74.477402 10790000 0.99905456 -0.3501631 0.021328823 1.1697285 74.766895 10800000 0.99729563 -0.35084408 0.021373098 1.1664535 74.496487 10810000 0.99851275 -0.35380567 0.021548358 1.1654928 75.009362 10820000 1.0023617 -0.35513819 0.021336728 1.169722 74.949318 10830000 1.0020317 -0.35365162 0.021354493 1.1707313 75.3128 10840000 0.99857592 -0.35301466 0.021366756 1.1661969 74.462105 10850000 1.0012806 -0.35046588 0.021347105 1.1727831 75.228059 10860000 0.99714434 -0.35173734 0.021387082 1.1653472 74.895068 10870000 1.0016224 -0.35307587 0.021746067 1.1710847 75.34054 10880000 1.0025949 -0.35187271 0.02130153 1.173302 74.762578 10890000 1.0050654 -0.35179633 0.021303402 1.1770861 75.8269 10900000 0.9983317 -0.34993884 0.021247803 1.1687875 74.980411 10910000 0.99809598 -0.35521077 0.021530167 1.1634443 75.171958 10920000 1.0008846 -0.35335026 0.021382091 1.1693397 74.144528 10930000 0.9985822 -0.35314848 0.021895993 1.1666018 74.727637 10940000 1.0042902 -0.35804219 0.021516777 1.1698907 75.048036 10950000 0.99884272 -0.3524088 0.021338745 1.167175 74.84653 10960000 0.99833579 -0.35727251 0.02149808 1.1617102 74.527311 10970000 1.0009614 -0.34962134 0.021468675 1.1732704 75.275419 10980000 1.0027821 -0.35605148 0.021401797 1.1695044 75.733123 10990000 1.0064575 -0.35431117 0.021549286 1.1769052 75.396172 11000000 1.0044528 -0.35075718 0.021303081 1.177206 75.305298 Loop time of 20757.6 on 32 procs for 5000000 steps with 78704 atoms Performance: 41623.371 tau/day, 240.876 timesteps/s 76.8% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 380.57 | 780.99 | 1299.3 |1277.7 | 3.76 Bond | 0.95132 | 1.7549 | 3.4859 | 63.8 | 0.01 Neigh | 12366 | 12572 | 12708 | 79.2 | 60.56 Comm | 3559.8 | 4126.6 | 4845 | 580.1 | 19.88 Output | 50.156 | 53.89 | 70.801 | 48.0 | 0.26 Modify | 2176.1 | 2780.8 | 3582.6 | 816.1 | 13.40 Other | | 442 | | | 2.13 Nlocal: 2459.5 ave 3641 max 1372 min Histogram: 16 0 0 0 0 0 0 1 4 11 Nghost: 8046.25 ave 10622 max 5603 min Histogram: 8 8 0 0 0 0 0 4 4 8 Neighs: 17845.5 ave 28203 max 8924 min Histogram: 15 1 0 0 0 0 1 2 6 7 Total # of neighbors = 571056 Ave neighs/atom = 7.25574 Ave special neighs/atom = 0.00200752 Neighbor list builds = 481661 Dangerous builds = 0 undump D_all next j jump ${fname} dump_loop # input.lmp is the input script itself to prevent any issues related to stdin and SELF. jump input.lmp dump_loop dump D_all all atom 1000 all.i${i}.j${j}.lammpstrj dump D_all all atom 1000 all.i1.j${j}.lammpstrj dump D_all all atom 1000 all.i1.j03.lammpstrj dump_modify D_all scale no pad 2 restart 1000000 ./restarts/restart.${i} restart 1000000 ./restarts/restart.1 run 5000000 Per MPI rank memory allocation (min/avg/max) = 5.908 | 6.541 | 7.424 Mbytes Step Temp E_pair E_mol TotEng Press 11000000 1.0044528 -0.35075718 0.021303081 1.177206 75.305298 11010000 0.99827345 -0.35308853 0.021467666 1.1657703 75.543963 11020000 0.99932624 -0.3531889 0.02118721 1.1669686 75.073524 11030000 1.0027344 -0.3537731 0.021551143 1.1718605 75.801785 11040000 1.0046703 -0.34914054 0.021383949 1.1792298 74.89863 11050000 0.99888436 -0.35146806 0.02140805 1.1682475 75.325943 11060000 1.0026623 -0.35310342 0.02123645 1.1721074 74.927878 11070000 0.99832058 -0.35464625 0.021630562 1.1644462 75.312581 11080000 0.99726358 -0.34991254 0.021239355 1.1672032 75.297324 11090000 0.99680613 -0.3541036 0.021348661 1.1624353 74.615433 11100000 0.99761986 -0.35358071 0.021363551 1.1641936 74.937928 11110000 1.0001164 -0.35239767 0.021260306 1.1690182 75.365675 11120000 1.0005825 -0.35186366 0.021732628 1.1707236 75.655775 11130000 1.0045938 -0.351413 0.021352878 1.1768114 75.25919 11140000 1.0003916 -0.35226395 0.021334071 1.1696384 75.15569 11150000 1.0016971 -0.35442346 0.021293336 1.1693964 75.351076 11160000 0.99435334 -0.35402734 0.02135645 1.1588402 74.856001 11170000 0.99883042 -0.35666861 0.021186959 1.1627449 74.461218 11180000 0.99792954 -0.35182414 0.021595086 1.1666462 75.304162 11190000 1.0030667 -0.35353468 0.021515186 1.1725614 75.246852 11200000 1.0042941 -0.35257505 0.021290682 1.1751376 74.876715 11210000 1.0028588 -0.35377353 0.021500683 1.1719963 75.495435 11220000 1.0072596 -0.35248759 0.021371243 1.1797538 74.875642 11230000 1.0015555 -0.35302713 0.021276239 1.1705632 74.485138 11240000 1.0006407 -0.35302426 0.021569411 1.1694871 75.009568 11250000 0.99815978 -0.35642148 0.021205663 1.1620048 74.540852 11260000 1.0013602 -0.35308906 0.021394493 1.1703266 75.209695 11270000 0.99523296 -0.34809931 0.021409813 1.166141 75.050669 11280000 0.99972981 -0.35404815 0.021492334 1.1670199 75.075352 11290000 1.0000678 -0.35124021 0.021372156 1.1702145 75.684061 11300000 1.0045572 -0.35225465 0.021274891 1.175837 74.51555 11310000 0.99967085 -0.35410339 0.021394346 1.1667782 75.149755 11320000 1.0030426 -0.34863138 0.021671528 1.1775849 74.959008 11330000 0.99931594 -0.3514371 0.021299233 1.168817 75.056415 11340000 1.0017687 -0.35503639 0.021652989 1.1692506 75.594158 11350000 1.0032115 -0.35452372 0.021427583 1.171702 74.94963 11360000 0.99686513 -0.35030568 0.021404663 1.1663777 74.566813 11370000 1.0018555 -0.35412714 0.021337329 1.1699743 74.700235 11380000 0.99948026 -0.35209773 0.021322519 1.1684261 74.924082 11390000 0.99642867 -0.35429122 0.021761485 1.1620943 75.029946 11400000 0.99989156 -0.34967916 0.021446361 1.1715855 74.38423 11410000 1.0008242 -0.35652632 0.021241912 1.1659328 74.913166 11420000 0.99250347 -0.34978218 0.02131004 1.1602641 75.083505 11430000 1.0016139 -0.35134351 0.021557999 1.1726162 74.606432 11440000 1.0032607 -0.35371736 0.021435194 1.1725898 75.164806 11450000 0.99985686 -0.34879663 0.021201482 1.1721711 74.937485 11460000 1.002711 -0.35512516 0.021308786 1.170231 74.604597 11470000 0.99940091 -0.35357414 0.021312772 1.1668209 75.072831 11480000 0.99705725 -0.35199894 0.021397254 1.1649652 74.703113 11490000 1.0028518 -0.35237022 0.02130258 1.1731909 75.47987 11500000 1.0008028 -0.35396494 0.021244256 1.1684645 75.569728 11510000 1.0013497 -0.35276432 0.021258527 1.1704996 75.039945 11520000 1.0014776 -0.34943825 0.021438867 1.1741979 74.998606 11530000 0.99448973 -0.35453029 0.021221742 1.1584071 74.739271 11540000 0.99444699 -0.35207144 0.021462875 1.161043 74.901788 11550000 0.99861124 -0.35223313 0.021368818 1.1670335 75.309186 11560000 1.0002449 -0.35234673 0.021537391 1.1695389 75.172527 11570000 0.99696092 -0.35266922 0.021464454 1.1642176 74.851121 11580000 0.99876829 -0.35452916 0.021178393 1.1647826 74.321964 11590000 1.00329 -0.34880291 0.021247361 1.1773603 75.330745 11600000 0.99749868 -0.35170457 0.021459614 1.165984 74.350566 11610000 0.99932527 -0.35214985 0.0213062 1.1681252 75.001462 11620000 1.0029604 -0.35218356 0.021376897 1.1736149 75.111707 11630000 0.99429216 -0.35223856 0.02141183 1.1605926 74.755694 11640000 1.0039401 -0.35419275 0.021510035 1.1732083 75.418512 11650000 0.99841146 -0.35102295 0.021399954 1.1679752 74.889643 11660000 1.0002108 -0.35046401 0.021353607 1.1711867 74.670057 11670000 1.0008808 -0.35091477 0.021269592 1.171657 75.467213 11680000 1.0000344 -0.35341136 0.021476972 1.1680982 75.194687 11690000 1.0000827 -0.35178744 0.021571927 1.1698894 75.003941 11700000 1.0050555 -0.35253313 0.021465768 1.1764967 75.560477 11710000 1.0030847 -0.35067223 0.021485703 1.1754214 75.044576 11720000 1.0027522 -0.3522407 0.021428688 1.1732972 74.490993 11730000 0.99673887 -0.35141935 0.021232535 1.1649025 74.826081 11740000 1.0031258 -0.35261709 0.021212938 1.1732654 74.50169 11750000 1.0013542 -0.35038342 0.021258817 1.1728876 75.739199 11760000 0.99618086 -0.35174234 0.021534714 1.1640447 74.814874 11770000 0.99646469 -0.35222651 0.021348832 1.1638004 74.682011 11780000 0.99742056 -0.35541697 0.021470915 1.1621658 74.716435 11790000 1.0020442 -0.35084827 0.021528633 1.1737276 74.743605 11800000 0.99765624 -0.34988228 0.021564901 1.168148 75.509276 11810000 0.99750714 -0.35179647 0.021498957 1.1659442 75.39556 11820000 1.0002082 -0.35123168 0.021112455 1.170174 75.017424 11830000 1.0008068 -0.35472675 0.02140259 1.167867 75.023361 11840000 1.0002471 -0.34941342 0.021490822 1.172429 75.06325 11850000 0.99583309 -0.35097963 0.021367171 1.1641182 75.349877 11860000 0.99815196 -0.35028322 0.021257813 1.1681835 75.174987 11870000 1.0046592 -0.35425668 0.021266949 1.1739799 74.923105 11880000 1.0009015 -0.35029416 0.021438256 1.1724773 75.194697 11890000 0.99703372 -0.35281982 0.02150106 1.1642128 74.906653 11900000 0.9992079 -0.34872309 0.021542795 1.1716125 75.586508 11910000 1.0042905 -0.35180034 0.021435776 1.1760521 75.127214 11920000 1.003677 -0.34983946 0.021639116 1.1772961 75.450229 11930000 0.99799531 -0.35006162 0.021378064 1.1682904 75.227351 11940000 1.00135 -0.3503567 0.021489796 1.173139 75.217456 11950000 1.0006956 -0.35358137 0.021384001 1.168827 75.377255 11960000 0.99759335 -0.35065956 0.021370308 1.1670818 74.615913 11970000 1.0024 -0.35702355 0.021249193 1.1678065 74.961677 11980000 1.0015334 -0.35284272 0.021461178 1.1708995 75.005376 11990000 0.99617086 -0.35203299 0.021595321 1.1637996 74.521865 12000000 1.0029043 -0.35602795 0.021357571 1.1696669 74.349567 12010000 0.99472147 -0.35043089 0.021495915 1.1631283 75.253831 12020000 1.0064899 -0.35187141 0.021084302 1.1789285 75.14329 12030000 1.0019954 -0.35143207 0.021402297 1.1729443 75.478367 12040000 0.9969755 -0.3539442 0.021421183 1.1629212 75.082802 12050000 0.99906313 -0.35336484 0.021245088 1.1664559 74.861714 12060000 1.002389 -0.35178198 0.021394327 1.1731768 75.337111 12070000 1.0058425 -0.35197651 0.021459867 1.1782279 75.362467 12080000 1.0038424 -0.35042375 0.021483833 1.1768045 75.456996 12090000 0.99603 -0.3518657 0.021266034 1.1634263 75.225555 12100000 1.0008401 -0.35314247 0.021086522 1.1691851 75.126285 12110000 1.000671 -0.3499091 0.021495694 1.172574 75.117099 12120000 1.0007252 -0.354616 0.021455871 1.1679085 75.159238 12130000 1.0040238 -0.35046037 0.021278921 1.1768351 75.543511 12140000 0.99609917 -0.35040153 0.02144205 1.1651703 74.773992 12150000 1.000146 -0.35117229 0.021605156 1.1706328 75.383597 12160000 0.99906201 -0.35380093 0.021408316 1.1661814 75.109549 12170000 0.99378759 -0.35063044 0.021231229 1.1612632 75.260748 12180000 0.99940114 -0.35334636 0.021533638 1.1672699 75.112808 12190000 0.99937632 -0.35023077 0.021253884 1.1700686 75.319606 12200000 1.0003872 -0.35130889 0.021341663 1.1705944 75.10491 12210000 1.0005 -0.3528737 0.021375123 1.1692323 74.843047 12220000 1.0020377 -0.35603346 0.021619368 1.1686234 75.241645 12230000 0.9973051 -0.34904186 0.021378523 1.1682753 75.356534 12240000 1.0015609 -0.35168135 0.021625223 1.1722661 75.400377 12250000 1.0040836 -0.35260953 0.021678086 1.1751749 75.339103 12260000 0.99614057 -0.34980008 0.021800498 1.1661923 74.399936 12270000 0.99931581 -0.34975533 0.021633075 1.1708324 75.433296 12280000 0.99908262 -0.35205284 0.021244076 1.1677961 75.283139 12290000 0.99794678 -0.3504318 0.021452381 1.1679217 74.746056 12300000 1.0036789 -0.35201736 0.02162932 1.1751112 75.315328 12310000 0.99931521 -0.35171177 0.021340574 1.1685826 74.743218 12320000 0.99657018 -0.34860771 0.021194119 1.1674227 75.437472 12330000 0.9992385 -0.35314687 0.021494357 1.1671862 74.91627 12340000 1.0040008 -0.35276979 0.021204073 1.1744164 75.787045 12350000 0.99769682 -0.35245956 0.021219072 1.1652857 74.805539 12360000 1.0036743 -0.34939153 0.021258681 1.1773595 75.531954 12370000 1.000544 -0.35247352 0.021429087 1.1697525 75.130618 12380000 1.0010061 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75.447811 15550000 1.0024831 -0.35250918 0.021287531 1.1724838 75.436352 15560000 0.99645952 -0.35506828 0.021534757 1.1611368 75.184098 15570000 0.99923247 -0.35274652 0.021328967 1.1674121 75.272719 15580000 1.0051481 -0.34903416 0.021111101 1.17978 75.057946 15590000 0.99909074 -0.35009444 0.021434209 1.1699568 75.348197 15600000 0.99782866 -0.349345 0.021151499 1.1685305 75.330351 15610000 1.0037215 -0.35292104 0.021315913 1.173958 74.924739 15620000 1.0023917 -0.35086552 0.021250779 1.1739537 75.430394 15630000 0.9988635 -0.35207621 0.021717925 1.1679179 75.15866 15640000 1.0045332 -0.35227898 0.021204257 1.1757059 75.319806 15650000 1.007276 -0.3506444 0.021326399 1.1815768 75.811845 15660000 0.99203775 -0.35131321 0.02150979 1.1582343 75.401765 15670000 0.99891817 -0.35350655 0.021238033 1.1660897 75.041758 15680000 0.9976313 -0.35168552 0.021560154 1.1663026 74.473089 15690000 1.0003303 -0.35118625 0.021368583 1.1706588 75.484538 15700000 1.004402 -0.35298705 0.021670156 1.175267 75.213782 15710000 0.99960042 -0.35384997 0.021447855 1.1669795 74.674262 15720000 1.0052513 -0.3536783 0.021320968 1.1755004 75.478828 15730000 0.99625463 -0.35044408 0.021351938 1.1652708 75.078101 15740000 0.99800831 -0.34936022 0.021447394 1.1690806 75.399855 15750000 0.99984095 -0.35191008 0.021539667 1.1693719 74.99753 15760000 1.0009365 -0.35362158 0.021285097 1.1690492 75.14471 15770000 0.99893062 -0.35361213 0.021215397 1.1659802 74.800179 15780000 0.99885456 -0.35467999 0.021590376 1.1651732 74.875198 15790000 0.99910611 -0.35517827 0.021731774 1.1651936 75.069888 15800000 0.99805263 -0.35511064 0.021623402 1.1635727 75.143271 15810000 0.99723107 -0.35226133 0.021536248 1.1651025 75.033384 15820000 1.0077454 -0.3548416 0.021525653 1.178283 75.247646 15830000 0.99775191 -0.35292593 0.021530797 1.1652137 74.893546 15840000 0.99584496 -0.35241405 0.021324244 1.1626586 75.049733 15850000 0.99844601 -0.34499046 0.021448338 1.1741079 75.240929 15860000 1.0005504 -0.353038 0.021186797 1.1689553 74.677925 15870000 1.0017212 -0.35344372 0.021616124 1.1707352 75.340856 15880000 0.99770667 -0.35126126 0.021716746 1.1669965 74.822295 15890000 1.0022536 -0.35459958 0.021315188 1.170077 74.984245 15900000 1.000028 -0.35599691 0.02128589 1.165312 75.738502 15910000 0.99653114 -0.34979559 0.021224177 1.1662063 75.338839 15920000 1.0023246 -0.35170021 0.021642258 1.1734099 74.945293 15930000 1.0034786 -0.35296222 0.021428953 1.1736654 75.321614 15940000 1.0047025 -0.35465901 0.021343497 1.1737191 75.471259 15950000 0.99834251 -0.35505311 0.021371026 1.1638127 75.179871 15960000 0.9998266 -0.35526749 0.021330068 1.1657834 74.656811 15970000 0.99792588 -0.35279099 0.021354103 1.1654329 74.352186 15980000 1.0015988 -0.35014538 0.021311036 1.1735447 75.082918 15990000 1.0050778 -0.35003402 0.021330835 1.1788944 75.380881 16000000 0.99798695 -0.35272749 0.02143417 1.1656681 74.340024 Loop time of 19581.5 on 32 procs for 5000000 steps with 78704 atoms Performance: 44123.210 tau/day, 255.343 timesteps/s 78.0% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 380.48 | 777.32 | 1296.5 |1270.0 | 3.97 Bond | 0.95198 | 1.7232 | 3.1797 | 61.8 | 0.01 Neigh | 12307 | 12496 | 12619 | 73.0 | 63.81 Comm | 3126.7 | 3628.9 | 4262 | 455.9 | 18.53 Output | 29.441 | 32.487 | 47.341 | 58.1 | 0.17 Modify | 1830.1 | 2341 | 2881.1 | 614.4 | 11.96 Other | | 304.3 | | | 1.55 Nlocal: 2459.5 ave 3660 max 1417 min Histogram: 16 0 0 0 0 0 0 1 6 9 Nghost: 7985.69 ave 10647 max 5594 min Histogram: 8 8 0 0 0 0 0 8 0 8 Neighs: 17824.4 ave 29061 max 9186 min Histogram: 16 0 0 0 0 0 1 5 5 5 Total # of neighbors = 570382 Ave neighs/atom = 7.24718 Ave special neighs/atom = 0.00200752 Neighbor list builds = 481650 Dangerous builds = 0 undump D_all next j jump ${fname} dump_loop # input.lmp is the input script itself to prevent any issues related to stdin and SELF. jump input.lmp dump_loop dump D_all all atom 1000 all.i${i}.j${j}.lammpstrj dump D_all all atom 1000 all.i1.j${j}.lammpstrj dump D_all all atom 1000 all.i1.j04.lammpstrj dump_modify D_all scale no pad 2 restart 1000000 ./restarts/restart.${i} restart 1000000 ./restarts/restart.1 run 5000000 Per MPI rank memory allocation (min/avg/max) = 5.908 | 6.542 | 7.424 Mbytes Step Temp E_pair E_mol TotEng Press 16000000 0.99798695 -0.35272749 0.02143417 1.1656681 74.340024 16010000 0.99790053 -0.35398237 0.021454304 1.1643037 75.296825 16020000 1.000811 -0.35173981 0.021374649 1.1708322 75.167069 16030000 1.005724 -0.35783601 0.021576086 1.1723069 75.416939 16040000 1.0006419 -0.35069969 0.021322454 1.1715666 74.384586 16050000 0.99876474 -0.35146213 0.021414854 1.1680808 75.401353 16060000 0.99903751 -0.34984837 0.021387779 1.1700766 75.563565 16070000 1.003357 -0.35098843 0.021511266 1.1755393 75.940743 16080000 0.99663826 -0.35499962 0.021317043 1.1612558 75.623404 16090000 0.9990333 -0.35391049 0.021469409 1.1660898 75.229741 16100000 1.0011417 -0.35068805 0.02139981 1.1724053 74.638697 16110000 1.0020901 -0.3527506 0.02159027 1.1719557 74.95341 16120000 1.0047486 -0.35127546 0.021463611 1.1772919 75.614902 16130000 0.9971072 -0.35018359 0.021440417 1.1668986 75.447377 16140000 0.99813329 -0.3536888 0.021289822 1.1647819 75.125121 16150000 0.99385835 -0.35574742 0.021331978 1.1563531 75.368637 16160000 0.99350024 -0.35248499 0.021184103 1.1589305 75.103666 16170000 1.0064348 -0.35139139 0.021307318 1.179549 75.489593 16180000 0.99730537 -0.35575797 0.021544003 1.1617251 74.290977 16190000 0.9997129 -0.35488033 0.021309805 1.1659798 74.840524 16200000 1.0038274 -0.35665128 0.021457332 1.170528 75.04333 16210000 1.000403 -0.35210685 0.021504931 1.1699835 75.84002 16220000 0.99834017 -0.35501824 0.021043599 1.1635166 74.778779 16230000 0.99869067 -0.35161882 0.0211702 1.1675684 75.083823 16240000 1.0009667 -0.35251076 0.021333654 1.1702538 75.192249 16250000 0.99610217 -0.35270102 0.021169785 1.162603 75.656661 16260000 1.0000693 -0.35310806 0.021489655 1.1684664 75.110796 16270000 0.99945588 -0.35078909 0.021527049 1.1699027 75.595401 16280000 1.0029521 -0.35295947 0.021168404 1.172618 75.036691 16290000 0.99995413 -0.35207991 0.021396636 1.1692289 75.474825 16300000 0.99952205 -0.35268587 0.021114857 1.167693 75.410352 16310000 0.99776965 -0.35357307 0.02128674 1.1643491 75.173304 16320000 0.99695629 -0.35521584 0.021409964 1.1616096 75.531617 16330000 1.0027551 -0.35364244 0.021831771 1.1723028 74.528382 16340000 1.0035078 -0.35227795 0.021337871 1.1743024 75.29125 16350000 1.0007778 -0.35069735 0.021459422 1.1719098 75.632039 16360000 0.99882879 -0.35447003 0.021422482 1.1651766 75.233787 16370000 1.0028732 -0.35198762 0.021364757 1.1736678 75.569274 16380000 1.0011575 -0.35352911 0.021224092 1.1694122 74.98979 16390000 1.0004116 -0.35361118 0.021189456 1.1681766 75.048527 16400000 1.0026486 -0.35612238 0.021350187 1.1691816 75.217455 16410000 1.0017609 -0.35425268 0.021318207 1.1696877 75.109882 16420000 0.99806648 -0.35433765 0.021476688 1.1642197 75.148824 16430000 0.99726328 -0.35377132 0.021357963 1.1634626 74.90447 16440000 0.99910486 -0.35681259 0.021461582 1.1632872 75.160985 16450000 0.99871302 -0.35456991 0.021369203 1.1648498 74.939054 16460000 0.99770991 -0.35119007 0.021360845 1.1667166 74.788516 16470000 0.99892675 -0.34974937 0.021602735 1.1702244 75.340347 16480000 1.0049349 -0.35263398 0.021436371 1.1761856 75.354063 16490000 0.99693591 -0.35386462 0.021403452 1.1629237 74.588593 16500000 0.99593663 -0.35721599 0.021760079 1.1584301 75.378228 16510000 1.0057997 -0.3546784 0.021443511 1.1754455 75.008444 16520000 0.99779923 -0.35431248 0.021574159 1.1639415 75.170007 16530000 0.99988333 -0.35673378 0.021341662 1.1644138 75.37878 16540000 0.99895681 -0.35639988 0.021374576 1.1633909 74.963349 16550000 1.0004614 -0.35212522 0.021312448 1.1698603 75.157733 16560000 0.9962566 -0.35513693 0.021225691 1.1604547 74.50299 16570000 1.001346 -0.35175296 0.021316019 1.1715629 75.246603 16580000 1.0023235 -0.35136977 0.021220428 1.1733167 75.283976 16590000 1.0018303 -0.35218172 0.021452487 1.1719971 75.704145 16600000 1.0001448 -0.3493148 0.021328522 1.1722118 74.988238 16610000 1.0008486 -0.34960055 0.021301854 1.1729551 74.9192 16620000 1.0000787 -0.34992649 0.021485997 1.1716585 75.114163 16630000 0.99992731 -0.35524286 0.021337061 1.1659661 75.509903 16640000 0.99720191 -0.35114097 0.021369633 1.1660125 75.659925 16650000 0.99969468 -0.34988774 0.021126173 1.1707614 74.9275 16660000 1.0041693 -0.35317199 0.021470442 1.1745333 75.471732 16670000 0.99776652 -0.35547375 0.021326391 1.1624834 74.975197 16680000 0.99921264 -0.34991023 0.02138634 1.170276 74.997737 16690000 1.0014049 -0.35144318 0.021338104 1.1719832 75.329443 16700000 1.0014875 -0.35597192 0.021253244 1.1674935 75.150622 16710000 1.0045345 -0.35020012 0.021370129 1.1779527 75.459065 16720000 0.99672859 -0.35205132 0.021343611 1.1643662 75.15591 16730000 1.0005477 -0.35472374 0.021290222 1.1673689 74.495627 16740000 1.0029156 -0.35155482 0.021406979 1.1742064 75.207861 16750000 0.99586023 -0.35523901 0.021430158 1.1599625 74.954445 16760000 1.0011602 -0.35390745 0.021052406 1.1688662 74.24338 16770000 0.99539379 -0.35111565 0.02133498 1.1632911 75.449285 16780000 1.0002199 -0.34951891 0.021594817 1.1723868 75.550286 16790000 1.0042272 -0.35501764 0.021226299 1.1725303 75.145006 16800000 0.99913228 -0.35509587 0.021235534 1.164819 75.366894 16810000 1.0016785 -0.3519724 0.021399124 1.1719253 75.542827 16820000 0.99932569 -0.3555592 0.021564878 1.1649752 75.354821 16830000 0.99774724 -0.35477033 0.021447347 1.1632789 75.027679 16840000 1.0007462 -0.34978155 0.021353739 1.1726725 75.106809 16850000 0.9980807 -0.35331299 0.021450908 1.16524 75.195642 16860000 0.99384273 -0.35268246 0.021253687 1.1593164 74.857946 16870000 1.003022 -0.35300489 0.02146385 1.1729728 75.628028 16880000 1.0005288 -0.35412484 0.021095789 1.1677451 75.282988 16890000 1.004342 -0.35219549 0.021313558 1.175612 75.589114 16900000 0.99859735 -0.35501339 0.021771166 1.1646348 75.437693 16910000 0.99659366 -0.34892299 0.021412484 1.167361 74.904112 16920000 0.99620778 -0.35051783 0.021564397 1.1653392 75.227572 16930000 1.0031538 -0.35314349 0.021398819 1.1729668 74.973392 16940000 0.99974588 -0.35368931 0.021557649 1.1674681 75.788826 16950000 1.0024892 -0.35050098 0.021334353 1.1745481 75.449626 16960000 0.99956784 -0.35106861 0.021411905 1.169676 74.944473 16970000 1.0053143 -0.3492657 0.021251795 1.1799384 75.326633 16980000 1.001329 -0.3506252 0.021486634 1.1728358 74.827018 16990000 1.0022803 -0.35338264 0.021287138 1.1713059 75.096782 17000000 0.997664 -0.35435088 0.021245837 1.1633719 74.868972 17010000 1.003981 -0.35499037 0.021768291 1.1727303 74.262377 17020000 0.9982955 -0.35275671 0.021494481 1.166162 75.335192 17030000 0.99759752 -0.34893449 0.021254293 1.1686971 74.978705 17040000 0.99855017 -0.35217083 0.021366237 1.1670016 75.463332 17050000 1.0000356 -0.35013207 0.021233014 1.1711352 74.650558 17060000 1.0059011 -0.34819821 0.021455036 1.1820893 75.126298 17070000 0.99614222 -0.34837186 0.021312997 1.1671355 75.107505 17080000 1.001057 -0.35351255 0.021187701 1.1692416 75.246781 17090000 0.99868782 -0.35026636 0.021359301 1.1691056 75.131327 17100000 0.99568615 -0.35225232 0.021517023 1.162775 75.10633 17110000 1.0009133 -0.34947822 0.021659128 1.1735318 74.457762 17120000 0.99539446 -0.34734586 0.021356533 1.1670834 75.098795 17130000 0.99787275 -0.35194635 0.021374921 1.1662187 75.044726 17140000 0.99925985 -0.35245093 0.02147722 1.167897 74.781834 17150000 0.99826035 -0.35124823 0.021509462 1.1676327 75.01361 17160000 1.0015773 -0.35176285 0.02133454 1.1719186 74.361104 17170000 0.99983238 -0.35424373 0.021340266 1.166826 75.459117 17180000 1.0051096 -0.3494243 0.021545743 1.1797666 75.105636 17190000 1.0033993 -0.35061455 0.021704779 1.17617 74.962096 17200000 0.99686583 -0.35262105 0.021146719 1.1638054 74.691903 17210000 0.99851459 -0.34989586 0.021177255 1.1690342 74.901711 17220000 1.0036872 -0.35509253 0.021170819 1.1715899 75.451245 17230000 1.002327 -0.35140478 0.021610507 1.1736771 74.97893 17240000 0.99795468 -0.35404842 0.021559965 1.1644245 75.294098 17250000 1.0014479 -0.35216756 0.021332507 1.1713177 75.00688 17260000 0.99835931 -0.35401632 0.021428883 1.1649325 75.21104 17270000 1.0041275 -0.3509734 0.021291553 1.1764902 75.479825 17280000 1.0012525 -0.35360558 0.021433911 1.169688 75.154895 17290000 0.99702654 -0.35026803 0.02117553 1.1664283 75.173288 17300000 0.9995361 -0.35448147 0.021416541 1.1662202 74.501735 17310000 1.0005331 -0.35398688 0.021290283 1.1680839 75.079278 17320000 1.0023351 -0.35488665 0.021447082 1.170044 74.990465 17330000 1.0009056 -0.35416869 0.021377285 1.1685479 75.98426 17340000 0.9995446 -0.3541611 0.021477115 1.1666139 74.920658 17350000 0.99942872 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1.1718824 74.836857 20050000 1.0008089 -0.35178914 0.021448298 1.1708534 75.083197 20060000 1.0025359 -0.35225923 0.021409919 1.1729354 74.652136 20070000 1.0018169 -0.35297392 0.021300795 1.1710331 74.516658 20080000 1.0010115 -0.35451668 0.021206325 1.1681879 74.74025 20090000 0.9928948 -0.35538564 0.021486578 1.1554242 74.914342 20100000 1.0051212 -0.3488533 0.021360684 1.18017 75.746793 20110000 0.99949175 -0.35543163 0.021535056 1.165322 75.209316 20120000 1.0039232 -0.35449729 0.021247848 1.1726162 74.625412 20130000 1.0037769 -0.35171048 0.021282232 1.1752179 75.387953 20140000 0.99935021 -0.35584423 0.021505735 1.1646678 75.294047 20150000 0.99681672 -0.35270372 0.021259557 1.1637619 74.58591 20160000 1.0043377 -0.35313676 0.02119311 1.1745437 75.428367 20170000 0.99690664 -0.35160854 0.021335384 1.1650678 75.258692 20180000 0.99949692 -0.35220923 0.021297318 1.1683144 75.401647 20190000 1.0003718 -0.3529581 0.021022915 1.1686035 75.040016 20200000 0.99123297 -0.35665179 0.021421952 1.1516007 75.175654 20210000 1.0010074 -0.35499669 0.021242054 1.1677375 74.783695 20220000 1.0017365 -0.35214935 0.021233017 1.1716694 75.083324 20230000 1.0042908 -0.35377348 0.021709746 1.1743533 75.186267 20240000 1.0012012 -0.35475242 0.02142687 1.1684572 74.963201 20250000 0.99881704 -0.34982275 0.021446419 1.1698302 75.203112 20260000 0.99861181 -0.35534263 0.021368507 1.1639246 74.613922 20270000 1.0015419 -0.34955009 0.021294058 1.1740377 75.093123 20280000 0.9994293 -0.35070459 0.021283253 1.1697036 75.061914 20290000 0.99426487 -0.35013285 0.021331687 1.1625772 75.242035 20300000 0.99395444 -0.35277729 0.021501101 1.1596365 75.254016 20310000 0.99709521 -0.35785044 0.021393995 1.1591674 74.714646 20320000 1.0013344 -0.35249429 0.021756025 1.1712442 75.180329 20330000 1.0032304 -0.35198961 0.021479182 1.174316 75.410158 20340000 1.004048 -0.34993623 0.021395441 1.1775121 75.008703 20350000 1.0019743 -0.35409726 0.021240325 1.1700854 75.044035 20360000 1.0031927 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1.0031861 -0.35362303 0.021449693 1.1725867 74.537073 20530000 0.99633462 -0.35203735 0.021576044 1.1640216 74.984517 20540000 0.9986339 -0.35518705 0.021348377 1.1640932 74.594578 20550000 0.99696142 -0.35283732 0.02143755 1.1640234 75.150129 20560000 0.99769794 -0.35724583 0.021292165 1.1605742 75.717328 20570000 0.99616178 -0.3527445 0.021353955 1.1628331 75.079889 20580000 0.99766554 -0.3516182 0.021345965 1.1662071 75.231922 20590000 1.0045147 -0.35129961 0.02170371 1.1771571 74.73471 20600000 1.0005759 -0.34932087 0.021496136 1.1730201 75.255559 20610000 0.99751986 -0.35417598 0.021345898 1.1634307 74.488124 20620000 1.0027936 -0.35136699 0.021177482 1.1739817 75.167609 20630000 1.001523 -0.35213935 0.021483935 1.1716099 74.822562 20640000 0.99871986 -0.348838 0.021240395 1.1704632 74.97681 20650000 1.0045328 -0.35332603 0.021552435 1.1750065 75.285042 20660000 1.0019972 -0.35306855 0.021167348 1.1710755 75.543248 20670000 1.000175 -0.35486796 0.021122948 1.1664984 75.15569 20680000 0.99665784 -0.35348131 0.021392721 1.1628792 75.436937 20690000 0.99630064 -0.35491661 0.021323805 1.1608392 74.792353 20700000 1.003149 -0.35469552 0.021386669 1.1713955 75.412059 20710000 0.99869283 -0.35400915 0.021485799 1.1654969 75.234845 20720000 1.0007049 -0.35298651 0.021236272 1.169288 75.029036 20730000 1.0007129 -0.35076004 0.021356382 1.1716466 74.89488 20740000 0.99854488 -0.35233778 0.021327421 1.1667879 74.673968 20750000 0.99984119 -0.34929329 0.02150488 1.1719543 75.373297 20760000 0.99917103 -0.35396727 0.021334795 1.166105 75.229689 20770000 1.0001014 -0.3506309 0.021455436 1.1709575 75.005648 20780000 1.0003469 -0.34915533 0.021183654 1.1725297 75.385761 20790000 0.99967974 -0.35212364 0.021456658 1.1688336 75.502196 20800000 1.0044115 -0.35554684 0.021485861 1.1725371 75.128808 20810000 1.0003147 -0.35132592 0.02144367 1.1705707 75.554102 20820000 0.99856878 -0.35140997 0.021424373 1.1678485 74.390666 20830000 0.99722384 -0.35585393 0.020988497 1.1609513 75.38636 20840000 1.0030505 -0.35092629 0.021425775 1.1750561 75.112964 20850000 0.99775597 -0.35349248 0.02137479 1.1644972 75.485097 20860000 1.0016922 -0.35445873 0.021140499 1.169201 75.319441 20870000 0.99850763 -0.35187721 0.021367153 1.1672323 75.002939 20880000 1.0053732 -0.35083629 0.02145721 1.1786615 75.137447 20890000 1.0041879 -0.35431702 0.021368116 1.1733138 75.14093 20900000 1.000752 -0.35008165 0.021507921 1.1725352 75.699593 20910000 1.0032947 -0.35405195 0.021351308 1.1722223 75.394986 20920000 1.0002891 -0.34933219 0.020947766 1.1720302 75.315143 20930000 0.99605233 -0.35356666 0.021392992 1.1618858 74.851379 20940000 1.0033813 -0.34797272 0.021293822 1.1783739 75.678425 20950000 1.0017741 -0.35605663 0.021336816 1.1679222 74.572149 20960000 1.0023642 -0.35292384 0.021320269 1.1719236 74.933352 20970000 1.0035482 -0.35380972 0.021343883 1.1728374 75.209416 20980000 1.0051484 -0.35463468 0.021117655 1.1741864 75.315777 20990000 0.99985814 -0.35131902 0.021412763 1.1698619 75.513712 21000000 1.0014559 -0.35509463 0.021415517 1.1684856 74.925875 Loop time of 19124.7 on 32 procs for 5000000 steps with 78704 atoms Performance: 45177.126 tau/day, 261.442 timesteps/s 78.3% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 377.51 | 772.71 | 1279.2 |1254.6 | 4.04 Bond | 0.97131 | 1.6866 | 3.2795 | 59.3 | 0.01 Neigh | 12380 | 12501 | 12613 | 64.0 | 65.36 Comm | 2871.9 | 3350.8 | 3793.4 | 415.5 | 17.52 Output | 29.03 | 31.968 | 46.627 | 58.4 | 0.17 Modify | 1816.5 | 2188.7 | 2525.4 | 424.6 | 11.44 Other | | 278.3 | | | 1.46 Nlocal: 2459.5 ave 3634 max 1391 min Histogram: 16 0 0 0 0 0 0 0 7 9 Nghost: 8037.38 ave 10634 max 5627 min Histogram: 8 8 0 0 0 0 0 6 2 8 Neighs: 17816.7 ave 28106 max 8889 min Histogram: 14 2 0 0 0 0 0 3 7 6 Total # of neighbors = 570133 Ave neighs/atom = 7.24402 Ave special neighs/atom = 0.00200752 Neighbor list builds = 481489 Dangerous builds = 0 undump D_all next j jump ${fname} dump_loop # input.lmp is the input script itself to prevent any issues related to stdin and SELF. jump input.lmp dump_loop dump D_all all atom 1000 all.i${i}.j${j}.lammpstrj dump D_all all atom 1000 all.i1.j${j}.lammpstrj dump D_all all atom 1000 all.i1.j05.lammpstrj dump_modify D_all scale no pad 2 restart 1000000 ./restarts/restart.${i} restart 1000000 ./restarts/restart.1 run 5000000 Per MPI rank memory allocation (min/avg/max) = 5.908 | 6.541 | 7.423 Mbytes Step Temp E_pair E_mol TotEng Press 21000000 1.0014559 -0.35509463 0.021415517 1.1684856 74.925875 21010000 0.99826698 -0.35409831 0.021301492 1.1645846 74.527 21020000 0.99155289 -0.353116 0.02129683 1.1554913 75.10109 21030000 1.0007065 -0.35197353 0.02135276 1.1704199 75.077126 21040000 1.0029872 -0.35344257 0.021525801 1.1725449 75.17456 21050000 1.0018831 -0.35488798 0.021554613 1.1694722 75.233837 21060000 1.0010605 -0.35145564 0.021543722 1.1716598 75.16562 21070000 0.99874804 -0.35375016 0.021423803 1.1657767 75.010467 21080000 0.9967076 -0.35524581 0.021265296 1.1610619 75.196445 21090000 0.99887533 -0.35816089 0.021238547 1.1613716 74.742658 21100000 0.99594542 -0.35265328 0.021679542 1.1629254 75.239667 21110000 0.99655564 -0.35287026 0.021114455 1.1630587 75.159856 21120000 1.003706 -0.35098416 0.021186969 1.1757427 74.899899 21130000 1.002227 -0.35006196 0.021527182 1.1747866 75.593778 21140000 1.0008724 -0.35285857 0.021735733 1.1701667 75.461946 21150000 0.99842191 -0.3574506 0.021445095 1.1616083 75.08124 21160000 1.0020021 -0.3543565 0.021715061 1.1703426 74.824732 21170000 1.0002767 -0.35027594 0.021186956 1.171307 75.080112 21180000 0.99945855 -0.35192228 0.021295489 1.168542 74.80337 21190000 1.0036947 -0.35488002 0.021390491 1.1720334 74.960212 21200000 1.0063625 -0.35563948 0.021385647 1.1752707 75.469799 21210000 1.0000474 -0.35274213 0.021323301 1.1686332 75.543062 21220000 0.99861079 -0.35257153 0.021419757 1.1667454 75.140536 21230000 0.99901332 -0.35084827 0.021261031 1.1689137 75.163552 21240000 1.0048067 -0.35226054 0.021479956 1.1764104 75.67341 21250000 0.99607018 -0.35396323 0.021510476 1.1616335 75.025215 21260000 0.99587207 -0.35140904 0.021524068 1.1639041 74.329089 21270000 1.0019044 -0.35684315 0.021212665 1.167207 74.866011 21280000 1.002362 -0.35435654 0.021276535 1.1704439 75.773899 21290000 1.0012306 -0.35032158 0.021409481 1.1729148 74.801879 21300000 1.0018498 -0.34828989 0.021278386 1.1757441 74.783208 21310000 0.99416431 -0.35580478 0.021220699 1.1566434 75.243702 21320000 1.0035096 -0.35307772 0.021385162 1.1735528 75.229112 21330000 1.0000397 -0.35640585 0.021473135 1.1651078 74.993833 21340000 1.0036912 -0.35324428 0.021489384 1.1737627 75.559772 21350000 0.9946538 -0.35427432 0.021239963 1.1589274 75.212655 21360000 1.0013193 -0.355923 0.021342241 1.1673792 74.657803 21370000 0.99746848 -0.35051602 0.021478093 1.1671458 74.811777 21380000 1.0047795 -0.35809256 0.021229129 1.1702866 74.587796 21390000 1.0005224 -0.35393461 0.021275667 1.1681056 74.744004 21400000 1.003076 -0.35188522 0.021374786 1.1740845 74.988223 21410000 0.99511752 -0.35199197 0.021606172 1.1622715 75.216657 21420000 0.99968587 -0.35237833 0.021500856 1.1686323 75.092856 21430000 0.99857829 -0.35182004 0.021232657 1.167261 75.362622 21440000 1.0033975 -0.35653981 0.021299802 1.1698371 74.706895 21450000 0.99999926 -0.3486706 0.021265449 1.1725747 75.179149 21460000 1.0014165 -0.35244868 0.021206802 1.1708637 75.147784 21470000 0.99665625 -0.35150117 0.021308619 1.1647728 75.475807 21480000 0.99808654 -0.35411637 0.021258675 1.1642531 74.805089 21490000 1.0039244 -0.35099139 0.021079869 1.1759559 75.071749 21500000 0.99786621 -0.35309764 0.021508544 1.1651912 75.026943 21510000 1.0026713 -0.35600917 0.021221237 1.1691999 74.750027 21520000 0.99807302 -0.35170037 0.021420274 1.1668104 75.47988 21530000 0.99551693 -0.34942184 0.021501966 1.1653366 75.22206 21540000 0.99674149 -0.35409614 0.021567422 1.1625645 74.462715 21550000 1.0017915 -0.35228482 0.021272108 1.1716554 75.188372 21560000 0.99554019 -0.35500827 0.021264844 1.1595479 75.428046 21570000 1.0014951 -0.3533793 0.021249117 1.1700933 74.837305 21580000 0.99608718 -0.35108209 0.021328158 1.1643579 74.799577 21590000 1.0014155 -0.35247076 0.021364792 1.1709981 75.064534 21600000 0.99541539 -0.35140873 0.021277793 1.1629732 75.432668 21610000 0.99712834 -0.35161418 0.021352807 1.1654121 75.198484 21620000 1.0009941 -0.3532059 0.02147351 1.1697396 75.593745 21630000 0.99838151 -0.35135392 0.021189868 1.1673892 75.123524 21640000 1.0010727 -0.35368991 0.021466978 1.169367 75.40046 21650000 1.0017282 -0.34997794 0.021303559 1.1738988 75.258741 21660000 0.9997997 -0.3533322 0.021165982 1.1675143 74.651964 21670000 0.99996416 -0.35119275 0.021375598 1.17011 75.734535 21680000 1.0043423 -0.34929239 0.021331926 1.1785338 75.184132 21690000 0.99765006 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74.400133 25660000 1.0018424 -0.35647096 0.021422716 1.1676962 75.052856 25670000 1.0008204 -0.35027784 0.021526493 1.1724602 75.141559 25680000 0.99898774 -0.35075645 0.021567425 1.1692735 74.920271 25690000 0.99729639 -0.35249152 0.021581378 1.1650154 75.392434 25700000 1.0003584 -0.35047642 0.021358714 1.1714008 74.807621 25710000 0.99981909 -0.35555407 0.021480549 1.1656361 75.26248 25720000 0.9994736 -0.3557925 0.021380421 1.1647793 75.255422 25730000 1.0019582 -0.35164997 0.02124181 1.17251 74.966469 25740000 1.0009773 -0.35175044 0.021424354 1.1711207 75.396297 25750000 1.002369 -0.35027594 0.020992117 1.1742506 75.019702 25760000 0.99429453 -0.35598942 0.021264224 1.1566976 74.71265 25770000 1.0023661 -0.35204522 0.021349922 1.1728347 75.450338 25780000 1.0030508 -0.3464574 0.02150547 1.1796051 74.945243 25790000 0.99876787 -0.35328518 0.021349038 1.1661966 75.270445 25800000 1.0051412 -0.34840915 0.021378238 1.1806618 75.341702 25810000 0.99291217 -0.35193486 0.021343169 1.1587576 75.380911 25820000 1.0008738 -0.35379691 0.021487084 1.1689818 74.754693 25830000 0.99739573 -0.35153298 0.021189064 1.1657307 74.948359 25840000 0.99776385 -0.34937429 0.021270575 1.168523 75.053802 25850000 1.0013046 -0.35277988 0.021423433 1.1705814 75.402223 25860000 1.0003564 -0.35747908 0.021260757 1.1642972 74.900877 25870000 0.99793018 -0.35121686 0.021268146 1.1669275 75.134152 25880000 0.99970452 -0.35073014 0.021456191 1.1702638 75.068524 25890000 0.99828201 -0.35131964 0.021517922 1.1676023 74.62576 25900000 1.0028092 -0.35608309 0.021502892 1.1696145 75.089675 25910000 1.0078528 -0.35437534 0.021243915 1.1786286 75.171716 25920000 0.99830641 -0.35396383 0.021153332 1.1646301 75.452929 25930000 0.99578855 -0.35601059 0.021484182 1.1591374 74.873435 25940000 0.99803718 -0.35441087 0.021496061 1.1641219 75.210942 25950000 0.99901354 -0.35140886 0.021313568 1.168406 75.917019 25960000 0.99555328 -0.3530394 0.021189621 1.1614612 74.292772 25970000 0.99825483 -0.35397058 0.021314897 1.1647075 75.303009 25980000 1.0008929 -0.35429916 0.021406828 1.168428 74.998797 25990000 0.99872882 -0.34881058 0.021439979 1.1707036 75.126022 26000000 1.0011494 -0.35017146 0.021405619 1.1729392 74.849756 Loop time of 18972.5 on 32 procs for 5000000 steps with 78704 atoms Performance: 45539.549 tau/day, 263.539 timesteps/s 78.5% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 383.13 | 773.13 | 1277 |1246.1 | 4.07 Bond | 1.0056 | 1.6978 | 3.4701 | 60.0 | 0.01 Neigh | 12387 | 12482 | 12594 | 61.4 | 65.79 Comm | 2783.8 | 3266.5 | 3680.7 | 431.0 | 17.22 Output | 28.615 | 31.48 | 46.04 | 58.6 | 0.17 Modify | 1795.6 | 2143.1 | 2428.2 | 390.2 | 11.30 Other | | 274.2 | | | 1.45 Nlocal: 2459.5 ave 3667 max 1395 min Histogram: 16 0 0 0 0 0 0 1 7 8 Nghost: 7995.78 ave 10668 max 5489 min Histogram: 8 8 0 0 0 0 0 7 1 8 Neighs: 17853.8 ave 29285 max 9214 min Histogram: 16 0 0 0 0 0 2 4 8 2 Total # of neighbors = 571322 Ave neighs/atom = 7.25912 Ave special neighs/atom = 0.00200752 Neighbor list builds = 481544 Dangerous builds = 0 undump D_all next j jump ${fname} dump_loop # input.lmp is the input script itself to prevent any issues related to stdin and SELF. jump input.lmp dump_loop dump D_all all atom 1000 all.i${i}.j${j}.lammpstrj dump D_all all atom 1000 all.i1.j${j}.lammpstrj dump D_all all atom 1000 all.i1.j06.lammpstrj dump_modify D_all scale no pad 2 restart 1000000 ./restarts/restart.${i} restart 1000000 ./restarts/restart.1 run 5000000 Per MPI rank memory allocation (min/avg/max) = 5.909 | 6.542 | 7.426 Mbytes Step Temp E_pair E_mol TotEng Press 26000000 1.0011494 -0.35017146 0.021405619 1.1729392 74.849756 26010000 1.0011207 -0.35578058 0.021170445 1.1670518 74.845621 26020000 0.99636683 -0.35479814 0.021556492 1.1612896 74.961224 26030000 1.0007397 -0.35588105 0.021618627 1.1668281 75.084169 26040000 0.99838468 -0.35186975 0.021468578 1.1671568 75.189932 26050000 0.99825277 -0.3508714 0.021497778 1.1679865 75.134855 26060000 0.99905841 -0.35167109 0.02148246 1.1683799 75.232238 26070000 1.0017963 -0.35621948 0.021132299 1.1675881 75.314172 26080000 1.0008373 -0.35140945 0.021270503 1.1710979 75.696346 26090000 1.000446 -0.35464208 0.021373955 1.1673819 75.212626 26100000 0.99660966 -0.35584727 0.021580009 1.1606282 75.202226 26110000 1.0007324 -0.35592273 0.021416571 1.1665734 75.160159 26120000 1.0016348 -0.35844047 0.02105455 1.1650472 75.076546 26130000 0.99991871 -0.35123171 0.021428665 1.170056 75.197856 26140000 0.99481071 -0.35266035 0.021493876 1.1610306 75.142539 26150000 1.0022852 -0.3546055 0.0216848 1.170488 75.397972 26160000 0.99616907 -0.35169838 0.021482298 1.1640185 75.185982 26170000 1.0033415 -0.35303186 0.021442208 1.1734034 75.046452 26180000 1.0030063 -0.35135522 0.021249767 1.1743849 74.988993 26190000 1.003104 -0.35204407 0.02142511 1.174018 74.669904 26200000 0.99801133 -0.35327302 0.021416588 1.1651415 74.876535 26210000 1.0022278 -0.3555237 0.021124709 1.1689235 75.271194 26220000 1.0032793 -0.35395036 0.021435064 1.1723846 75.07898 26230000 1.0048072 -0.35130771 0.021392742 1.1772767 75.270309 26240000 0.99963096 -0.34870268 0.021354527 1.1720792 75.490084 26250000 1.0029982 -0.35083328 0.021379306 1.1750242 74.944887 26260000 1.0019207 -0.35600765 0.021521554 1.1683759 75.257537 26270000 0.99871685 -0.35401579 0.02151444 1.1655549 75.345898 26280000 0.99866763 -0.35415635 0.021351746 1.1651778 74.911758 26290000 0.99583332 -0.35170923 0.021448945 1.1634707 75.310275 26300000 0.99797577 -0.35240805 0.021581023 1.1661176 75.396785 26310000 1.0056505 -0.35298609 0.021469927 1.1769404 75.120896 26320000 0.99568751 -0.35489792 0.021253357 1.1598677 75.192687 26330000 1.0025532 -0.35384549 0.021251106 1.1712164 75.493434 26340000 0.99834925 -0.35615498 0.021506112 1.162856 74.708789 26350000 0.99788613 -0.35677962 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0.99840655 -0.35303496 0.021409087 1.1659649 75.036012 30800000 0.9992985 -0.35357514 0.021287141 1.1666407 74.735379 30810000 0.99871634 -0.3497123 0.021274458 1.1696176 75.204711 30820000 0.9994531 -0.35340282 0.021611504 1.1673693 74.846525 30830000 1.0048144 -0.35459096 0.02110719 1.1737187 74.916786 30840000 1.000378 -0.35523419 0.021181753 1.1664955 74.793276 30850000 0.99602899 -0.34982165 0.021387487 1.1655903 75.362075 30860000 0.99734044 -0.35086613 0.021326124 1.1664517 75.383552 30870000 0.99982364 -0.35451642 0.021383823 1.1665838 75.356653 30880000 1.0027166 -0.35452619 0.021361574 1.1708912 75.802928 30890000 1.0066739 -0.3539924 0.021605333 1.1776045 75.261099 30900000 1.0005377 -0.35174736 0.021411715 1.1704518 75.047616 30910000 0.99914995 -0.34912868 0.021468746 1.171046 75.134234 30920000 1.0036927 -0.35227243 0.021448323 1.1746958 74.913167 30930000 0.99865344 -0.35416714 0.021350505 1.1651445 75.095019 30940000 0.99408071 -0.35223209 0.021186913 1.1600569 74.281842 30950000 1.0001294 -0.35829824 0.021264182 1.163141 75.505541 30960000 1.0020875 -0.35320039 0.02151412 1.1714259 74.765815 30970000 1.002814 -0.35388888 0.021527116 1.1718402 75.107492 30980000 1.0069418 -0.35312039 0.020995307 1.1782684 75.256352 30990000 1.0005237 -0.35169113 0.021430523 1.1705058 75.737198 31000000 0.99781934 -0.35003439 0.02142557 1.1681012 74.808728 Loop time of 19368.1 on 32 procs for 5000000 steps with 78704 atoms Performance: 44609.348 tau/day, 258.156 timesteps/s 78.5% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 409.29 | 788.65 | 1275.8 |1233.2 | 4.07 Bond | 1.0574 | 1.8304 | 3.4626 | 58.5 | 0.01 Neigh | 12402 | 12506 | 12627 | 65.3 | 64.57 Comm | 2999.1 | 3474 | 3922.2 | 408.1 | 17.94 Output | 29.757 | 33.05 | 49.52 | 65.0 | 0.17 Modify | 1891.1 | 2251 | 2640.6 | 433.6 | 11.62 Other | | 313.8 | | | 1.62 Nlocal: 2459.5 ave 3646 max 1412 min Histogram: 16 0 0 0 0 0 0 2 3 11 Nghost: 7998.41 ave 10603 max 5524 min Histogram: 8 8 0 0 0 0 0 6 2 8 Neighs: 17828.4 ave 28488 max 9150 min Histogram: 16 0 0 0 0 0 1 3 7 5 Total # of neighbors = 570508 Ave neighs/atom = 7.24878 Ave special neighs/atom = 0.00200752 Neighbor list builds = 481642 Dangerous builds = 0 undump D_all next j jump ${fname} dump_loop # input.lmp is the input script itself to prevent any issues related to stdin and SELF. jump input.lmp dump_loop dump D_all all atom 1000 all.i${i}.j${j}.lammpstrj dump D_all all atom 1000 all.i1.j${j}.lammpstrj dump D_all all atom 1000 all.i1.j07.lammpstrj dump_modify D_all scale no pad 2 restart 1000000 ./restarts/restart.${i} restart 1000000 ./restarts/restart.1 run 5000000 Per MPI rank memory allocation (min/avg/max) = 5.908 | 6.542 | 7.426 Mbytes Step Temp E_pair E_mol TotEng Press 31000000 0.99781934 -0.35003439 0.02142557 1.1681012 74.808728 31010000 1.0030811 -0.35461069 0.021385815 1.1713777 75.341464 31020000 0.99509152 -0.35165528 0.021248804 1.1622118 75.216832 31030000 0.99888025 -0.35548837 0.021339235 1.1641522 74.999194 31040000 0.99803494 -0.35282142 0.021339033 1.165551 74.912226 31050000 0.9983911 -0.3531346 0.021306462 1.1657395 74.355387 31060000 0.99589773 -0.35466305 0.021484334 1.1606489 75.306316 31070000 1.00007 -0.35564047 0.021150387 1.1655959 74.782329 31080000 0.99518262 -0.35131867 0.02129114 1.1627274 75.251497 31090000 0.99570898 -0.35087198 0.021309488 1.163982 74.77007 31100000 0.99948716 -0.35672591 0.021653279 1.1641391 75.40455 31110000 0.99912812 -0.35163303 0.021614566 1.1686547 75.362964 31120000 0.99859969 -0.35067715 0.021261539 1.1684649 74.984219 31130000 0.99585983 -0.35139371 0.021350608 1.1637277 75.066962 31140000 1.0077578 -0.34842662 0.021261563 1.1844524 75.421921 31150000 0.99650591 -0.35651322 0.021337956 1.1595646 75.063609 31160000 1.0015365 -0.3534915 0.021378094 1.1701723 75.480042 31170000 1.0045377 -0.35186639 0.021530002 1.1764511 75.042483 31180000 1.0022798 -0.35477256 0.021502191 1.1701302 74.802834 31190000 1.0039828 -0.35362948 0.021501191 1.1738267 74.754729 31200000 0.99786711 -0.35458664 0.021671694 1.1638667 74.873542 31210000 0.99965211 -0.35112499 0.021355528 1.1696897 74.977682 31220000 1.0019645 -0.35547723 0.021299309 1.1687498 75.056027 31230000 0.99530157 -0.35655199 0.021547946 1.1579293 75.379321 31240000 1.0011134 -0.35204855 0.021393143 1.1709957 74.964217 31250000 1.0030138 -0.35603589 0.021277645 1.1697433 75.286888 31260000 1.0018001 -0.35031803 0.021234964 1.173598 75.22354 31270000 1.0002521 -0.35480312 0.021264377 1.1668203 74.863103 31280000 0.99836245 -0.35398759 0.021556882 1.1650939 75.330282 31290000 0.99785673 -0.35440882 0.021592021 1.1639493 75.036706 31300000 1.0032488 -0.35309369 0.021677856 1.1734382 75.26559 31310000 1.0023381 -0.35290933 0.02157732 1.1721561 75.426261 31320000 1.0000206 -0.35431731 0.02150514 1.1671997 75.120004 31330000 1.0083341 -0.35563593 0.021393126 1.1782392 74.989721 31340000 1.0009071 -0.3510583 0.021348682 1.1716319 75.319102 31350000 0.99960856 -0.35305343 0.021455591 1.1677959 75.28426 31360000 0.9975105 -0.34971629 0.021367126 1.1678976 75.272942 31370000 1.0004794 -0.35201375 0.021651815 1.1703381 75.0864 31380000 1.0064932 -0.35139916 0.021269042 1.1795905 74.756974 31390000 0.99885655 -0.354664 0.021327018 1.1649288 75.266258 31400000 0.9985138 -0.3524384 0.02155408 1.1668673 75.167841 31410000 0.99892338 -0.35278928 0.021549272 1.167126 75.112119 31420000 1.001853 -0.35328487 0.021385889 1.1708614 75.273681 31430000 1.0026225 -0.35478809 0.021570188 1.1706967 74.924002 31440000 1.0047102 -0.35544131 0.021280289 1.1728851 74.676865 31450000 0.99903831 -0.35672764 0.02134153 1.1631523 74.995092 31460000 1.0001216 -0.35383542 0.021287003 1.1676149 75.480111 31470000 1.0006446 -0.35209332 0.021247794 1.1701023 75.184869 31480000 1.0001505 -0.35069716 0.021483313 1.1709928 75.494862 31490000 0.99924678 -0.35227571 0.021279418 1.1678548 75.080477 31500000 1.0013392 -0.3556161 0.021432473 1.1678062 74.867015 31510000 0.99636745 -0.35253639 0.021330028 1.1633258 75.111971 31520000 0.99422258 -0.35031511 0.021460596 1.1624604 75.370391 31530000 0.99656906 -0.34960129 0.02126819 1.1665015 75.12785 31540000 0.99870997 -0.35279408 0.021415311 1.1666672 74.799417 31550000 1.0001756 -0.35508412 0.021348326 1.1665086 74.832295 31560000 0.99875804 -0.35289862 0.021402589 1.166622 74.986959 31570000 0.99813811 -0.35263028 0.021186768 1.1657446 75.144386 31580000 0.99557147 -0.35145798 0.021559566 1.1634398 75.493592 31590000 1.0046622 -0.35132908 0.021375273 1.1770204 75.049759 31600000 0.99763425 -0.35233471 0.021310752 1.1654084 75.412735 31610000 1.003592 -0.35210111 0.021379898 1.1746476 75.206966 31620000 0.99406741 -0.35367483 0.02144798 1.1588553 75.046148 31630000 0.99580743 -0.35353419 0.021280236 1.1614382 74.694361 31640000 0.99634256 -0.35255688 0.021190936 1.1631289 74.771963 31650000 0.99863068 -0.35097762 0.021331255 1.1682806 75.339713 31660000 1.0008115 -0.35159153 0.021470003 1.1710767 75.396043 31670000 0.99788412 -0.35308237 0.021382167 1.165107 74.893521 31680000 1.0024289 -0.35376796 0.021557641 1.171414 75.704638 31690000 1.0049953 -0.3520144 0.021284853 1.1767443 75.188211 31700000 0.99428401 -0.35262972 0.021565927 1.1603433 74.918374 31710000 0.99142842 -0.35341037 0.021390473 1.1551038 74.734383 31720000 0.99405817 -0.35276351 0.021280182 1.159585 74.435665 31730000 1.0011152 -0.35583674 0.021213952 1.167031 74.499551 31740000 1.0006063 -0.34996877 0.021420686 1.1723423 74.832392 31750000 0.99749176 -0.35410694 0.021500029 1.1636117 74.833614 31760000 0.99744833 -0.35023801 0.021163784 1.1670793 75.08109 31770000 1.0011789 -0.35297597 0.021602229 1.1703755 75.257676 31780000 1.0011973 -0.35140718 0.02166252 1.1720322 75.476863 31790000 0.99896345 -0.35240201 0.021286037 1.1673102 74.960043 31800000 1.0018239 -0.35085692 0.021361547 1.1732213 74.956717 31810000 1.0000365 -0.35331727 0.021335807 1.1680542 75.585995 31820000 1.0008519 -0.3509065 0.021379691 1.171732 75.417073 31830000 0.99837479 -0.35146243 0.021172177 1.1672529 75.079167 31840000 0.99961752 -0.35336703 0.021324309 1.1673645 75.281799 31850000 0.99367917 -0.35520103 0.021192756 1.1564915 75.234802 31860000 1.0034066 -0.35304461 0.021452607 1.1734988 74.715485 31870000 0.99827537 -0.35213029 0.021396263 1.16666 75.854002 31880000 1.001968 -0.35085271 0.021635323 1.1737155 75.226302 31890000 1.0015746 -0.35439785 0.021159168 1.1691042 74.968602 31900000 1.0048707 -0.35031193 0.021363678 1.1783386 75.140542 31910000 1.0024512 -0.35519795 0.021392331 1.169852 75.416818 31920000 1.0066837 -0.35410694 0.021458133 1.1773576 75.497865 31930000 1.0012122 -0.35065058 0.021212131 1.1723607 75.127396 31940000 0.99667735 -0.34961907 0.021440033 1.166818 75.394684 31950000 1.0002515 -0.35078989 0.021302466 1.1708708 75.686524 31960000 0.99675325 -0.35078857 0.021475907 1.1657982 74.923802 31970000 1.0027846 -0.35562478 0.021842995 1.1703761 74.751492 31980000 0.9981482 -0.35413606 0.02122137 1.1642886 75.368726 31990000 0.99973122 -0.35217482 0.021611075 1.169014 74.978887 32000000 0.99900069 -0.35083436 0.021252465 1.1689001 74.640295 32010000 1.0033765 -0.35131633 0.021292386 1.1750216 75.375534 32020000 1.0077651 -0.35201923 0.021297236 1.1809065 75.160027 32030000 1.0009448 -0.35553625 0.021473392 1.1673353 75.082217 32040000 1.0014875 -0.35305881 0.021148925 1.1703023 75.3846 32050000 1.0038315 -0.3562244 0.021439785 1.1709436 75.578122 32060000 1.0006843 -0.3544314 0.021335506 1.1679115 75.151375 32070000 0.99868494 -0.3527446 0.02137441 1.1666382 74.778976 32080000 1.0012946 -0.35360855 0.021775705 1.1700899 74.750434 32090000 0.99483333 -0.35338347 0.021308772 1.1601563 74.408605 32100000 0.99871248 -0.35214567 0.02129512 1.1671991 75.210433 32110000 1.0012394 -0.35417076 0.021640126 1.1693093 75.304806 32120000 0.99845848 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-0.35179026 0.021351814 1.1590705 74.871037 35930000 1.0015819 -0.35659153 0.021411526 1.1671737 75.158736 35940000 1.0008142 -0.35367182 0.021431921 1.1689624 74.692798 35950000 0.99969554 -0.35336124 0.021641086 1.1678041 75.48958 35960000 0.99644294 -0.35846637 0.021228063 1.1574071 75.18902 35970000 1.0024756 -0.35411292 0.021134327 1.1707158 75.484429 35980000 0.99616054 -0.34932808 0.021387394 1.1662811 75.238023 35990000 1.0021416 -0.35375144 0.021580436 1.1710223 75.091317 36000000 0.99732221 -0.35109557 0.021299913 1.1661686 75.453027 Loop time of 19069 on 32 procs for 5000000 steps with 78704 atoms Performance: 45309.120 tau/day, 262.206 timesteps/s 78.7% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 404.04 | 782.25 | 1266.6 |1237.4 | 4.10 Bond | 0.99846 | 1.7787 | 3.455 | 59.4 | 0.01 Neigh | 12374 | 12477 | 12590 | 63.2 | 65.43 Comm | 2843.8 | 3320.3 | 3778.5 | 421.6 | 17.41 Output | 29.597 | 32.686 | 48.287 | 61.6 | 0.17 Modify | 1796.8 | 2167.5 | 2519.1 | 419.6 | 11.37 Other | | 287.2 | | | 1.51 Nlocal: 2459.5 ave 3646 max 1422 min Histogram: 16 0 0 0 0 0 0 2 5 9 Nghost: 8003.22 ave 10648 max 5507 min Histogram: 8 8 0 0 0 0 0 8 0 8 Neighs: 17836.6 ave 28099 max 9369 min Histogram: 16 0 0 0 0 0 0 6 3 7 Total # of neighbors = 570770 Ave neighs/atom = 7.25211 Ave special neighs/atom = 0.00200752 Neighbor list builds = 481619 Dangerous builds = 0 undump D_all next j jump ${fname} dump_loop # input.lmp is the input script itself to prevent any issues related to stdin and SELF. jump input.lmp dump_loop dump D_all all atom 1000 all.i${i}.j${j}.lammpstrj dump D_all all atom 1000 all.i1.j${j}.lammpstrj dump D_all all atom 1000 all.i1.j08.lammpstrj dump_modify D_all scale no pad 2 restart 1000000 ./restarts/restart.${i} restart 1000000 ./restarts/restart.1 run 5000000 Per MPI rank memory allocation (min/avg/max) = 5.908 | 6.542 | 7.426 Mbytes Step Temp E_pair E_mol TotEng Press 36000000 0.99732221 -0.35109557 0.021299913 1.1661686 75.453027 36010000 1.0015268 -0.35409962 0.02133611 1.1695076 74.480177 36020000 1.000088 -0.35295552 0.021327818 1.1684852 75.237126 36030000 1.0059751 -0.35531509 0.021380624 1.175009 74.680584 36040000 0.99857978 -0.35189161 0.02136965 1.1673287 75.165051 36050000 1.0040309 -0.34999017 0.021483364 1.1775205 75.064834 36060000 0.99573825 -0.35492868 0.021412756 1.1600725 75.354045 36070000 1.0045703 -0.35318431 0.02142058 1.1750725 75.002072 36080000 0.99846022 -0.35644042 0.021408688 1.1626396 75.074263 36090000 0.99948957 -0.35466892 0.021585945 1.1661323 75.226307 36100000 0.99624916 -0.35436966 0.021255208 1.1612403 74.427587 36110000 0.99933157 -0.35817818 0.021208117 1.1620082 74.750111 36120000 1.0002424 -0.35666114 0.021444255 1.1651276 75.358454 36130000 1.0004459 -0.35328128 0.021506179 1.1688746 75.241581 36140000 0.99905577 -0.35284273 0.02131148 1.1670334 75.562435 36150000 1.0035767 -0.35115306 0.021090005 1.1752829 75.463167 36160000 0.9972669 -0.35375172 0.021273976 1.1634036 74.961601 36170000 0.99803329 -0.35297479 0.021561317 1.1656174 74.647246 36180000 0.99623331 -0.35512843 0.021528528 1.1607311 74.587275 36190000 1.0041484 -0.35319533 0.021456815 1.174465 75.021305 36200000 0.99888176 -0.35424647 0.021380348 1.1654375 74.879724 36210000 0.99612789 -0.35458357 0.021371874 1.1609612 74.656785 36220000 1.0015721 -0.35338324 0.021211641 1.1701675 75.333732 36230000 1.0051039 -0.35458227 0.021419399 1.1744738 75.798766 36240000 0.99730711 -0.35332961 0.021276065 1.1638881 75.237857 36250000 0.99788816 -0.35150063 0.021503654 1.1668162 75.351695 36260000 0.9998807 -0.35156891 0.02152108 1.1697542 75.111895 36270000 0.99610843 -0.35290843 0.021174979 1.1624102 75.035512 36280000 1.0006861 -0.35151399 0.021185809 1.1706819 75.48074 36290000 0.99948891 -0.35123429 0.021341517 1.1693215 75.103572 36300000 0.99989663 -0.35522369 0.021208885 1.1658111 75.261893 36310000 1.0037995 -0.3562598 0.021193344 1.1706136 74.847244 36320000 0.99802494 -0.35372556 0.021292583 1.1645854 75.170631 36330000 0.99917198 -0.35254621 0.021609237 1.167802 75.120597 36340000 1.0014892 -0.351767 0.021495107 1.1719428 75.27636 36350000 0.99891726 -0.35344747 0.021359721 1.1662691 75.046628 36360000 0.99795334 -0.35409097 0.02115067 1.1639707 75.142199 36370000 1.0025672 -0.35266462 0.021243232 1.1724103 75.29069 36380000 1.004287 -0.35492001 0.02168537 1.1731767 75.386398 36390000 1.0043693 -0.35169569 0.021258932 1.1760981 75.554762 36400000 1.0054759 -0.3527885 0.021224723 1.1766309 75.13785 36410000 0.99800886 -0.35583913 0.02132124 1.1624764 75.388272 36420000 0.99842648 -0.35470743 0.021789304 1.1647026 74.886665 36430000 1.0035094 -0.35551244 0.021467601 1.1712001 75.216271 36440000 1.0016776 -0.35144912 0.021566238 1.1726145 74.447427 36450000 0.99979619 -0.35401986 0.021398981 1.1670543 75.304345 36460000 1.0039421 -0.35054077 0.021450604 1.1768039 74.986167 36470000 0.99785237 -0.35312095 0.02150924 1.1651478 75.301398 36480000 1.0040059 -0.35425325 0.021363227 1.1730997 75.494061 36490000 0.99811856 -0.3519578 0.021329812 1.1665308 75.316612 36500000 1.0029818 -0.35215898 0.021352379 1.1736469 75.549235 36510000 0.99567113 -0.35079379 0.021429565 1.1641235 74.913297 36520000 1.0056144 -0.35359588 0.021626851 1.1764333 75.787503 36530000 0.99609975 -0.35183707 0.021477543 1.1637711 75.209897 36540000 1.0004277 -0.35198972 0.021516763 1.1701495 75.031392 36550000 1.0047711 -0.34748676 0.02143229 1.1810831 75.881117 36560000 0.99723261 -0.35327709 0.021291583 1.1638444 75.208859 36570000 1.0030407 -0.35454204 0.021416133 1.171416 75.32325 36580000 0.99651551 -0.3518076 0.021501548 1.1644482 75.517311 36590000 0.99610997 -0.35424474 0.021357207 1.1612584 75.327161 36600000 0.99581098 -0.35356343 0.021311605 1.1614457 74.825538 36610000 1.0003433 -0.35544991 0.021554382 1.1666004 75.589627 36620000 1.0037051 -0.35178071 0.021594785 1.1753526 74.914649 36630000 1.0002692 -0.34755331 0.021538118 1.1743695 75.277316 36640000 0.99697969 -0.34979581 0.021143827 1.1667985 74.865721 36650000 0.9996001 -0.35267376 0.021430098 1.1681374 75.33541 36660000 1.0029193 -0.35458084 0.021192973 1.170972 75.282854 36670000 0.99916137 -0.35234302 0.021390448 1.1677704 74.773854 36680000 1.0034557 -0.34813245 0.021312281 1.1783442 76.326572 36690000 1.000785 -0.34896987 0.021544459 1.1737331 74.914108 36700000 1.0037699 -0.35244863 0.021431989 1.1746191 74.988983 36710000 1.0018884 -0.35342139 0.021297794 1.1706899 75.161594 36720000 0.99891658 -0.34883235 0.021248468 1.170772 75.171586 36730000 0.99856195 -0.35219163 0.021399403 1.1670317 75.003925 36740000 1.001993 -0.35464162 0.02148341 1.1698122 75.440059 36750000 0.99720261 -0.35358541 0.021355949 1.1635554 75.061966 36760000 1.0053407 -0.35143157 0.021178125 1.1777384 75.43868 36770000 1.0025931 -0.34892475 0.021413741 1.1763596 75.359829 36780000 0.99743702 -0.35541226 0.021253902 1.1619782 74.856811 36790000 1.0038778 -0.3507567 0.02131519 1.1763561 75.587456 36800000 1.0015873 -0.35067228 0.02152179 1.1732113 75.12708 36810000 0.99736751 -0.35479335 0.021437348 1.1626763 75.378373 36820000 0.9968338 -0.35434474 0.02132549 1.1622124 75.360546 36830000 0.99612795 -0.3515569 0.021324703 1.1639407 74.955758 36840000 1.0031852 -0.35455114 0.021328198 1.1715357 74.985242 36850000 1.0012441 -0.34991427 0.021189389 1.1731222 75.170063 36860000 1.0083775 -0.35581091 0.021526692 1.1782628 75.159404 36870000 1.0009311 -0.35632486 0.021320896 1.1663736 75.256168 36880000 0.99894808 -0.35302551 0.021414316 1.1667919 74.899045 36890000 1.0057171 -0.35340676 0.021330447 1.1764802 75.633683 36900000 0.99702652 -0.3477133 0.021218387 1.1690259 75.225277 36910000 1.0046909 -0.35235435 0.021324433 1.1759872 75.482625 36920000 1.0013295 -0.35112778 0.021415369 1.1722627 75.457452 36930000 1.0002914 -0.35273213 0.021458761 1.1691446 74.669451 36940000 0.9971133 -0.34894147 0.021517899 1.1682274 75.137946 36950000 0.99549802 -0.34901868 0.021498214 1.1657076 74.810879 36960000 1.0000348 -0.34903145 0.021292946 1.1722946 75.337429 36970000 1.0031001 -0.35038532 0.021463047 1.1757088 75.239333 36980000 0.99634716 -0.3533403 0.021320545 1.162482 74.832627 36990000 1.0026171 -0.35009996 0.021538452 1.175345 75.120531 37000000 0.99859353 -0.35298108 0.021368031 1.1662582 74.855389 37010000 0.99992118 -0.35239416 0.021261189 1.1687297 75.168314 37020000 0.99718266 -0.35149954 0.021796943 1.1660524 74.685653 37030000 1.0001913 -0.35448497 0.021336346 1.1671192 75.075307 37040000 1.0004476 -0.35421326 0.021491224 1.1679303 75.170183 37050000 1.0026225 -0.3506362 0.021189664 1.174468 75.037116 37060000 1.0000818 -0.35343357 0.02121499 1.167885 75.674036 37070000 0.99738782 -0.35305467 0.021376611 1.1643847 75.316001 37080000 0.99923115 -0.35321428 0.021324603 1.166938 74.941264 37090000 0.99687901 -0.35372587 0.021609657 1.1631833 75.101663 37100000 1.005596 -0.34913553 0.021548718 1.1807881 75.277663 37110000 0.99877299 -0.35486646 0.021203568 1.1644776 75.37054 37120000 0.99854481 -0.35389278 0.021346754 1.1652522 75.204888 37130000 0.99974639 -0.35051801 0.021345626 1.1704281 74.807346 37140000 0.99930475 -0.35120817 0.021383223 1.1691131 75.213493 37150000 0.99970758 -0.35571703 0.021690769 1.1655161 75.511101 37160000 1.0008398 -0.34937208 0.021557701 1.1734262 74.943829 37170000 1.0003742 -0.35684008 0.02128662 1.1649888 75.10677 37180000 0.99984102 -0.3526812 0.021377473 1.1684387 75.453866 37190000 0.99477743 -0.35569516 0.021530629 1.1579827 75.029435 37200000 1.0001504 -0.35758171 0.021788352 1.1644132 74.918103 37210000 0.9958503 -0.35382043 0.021334534 1.1612706 75.213435 37220000 0.99975058 -0.35504901 0.021339798 1.1658976 74.891297 37230000 1.0038063 -0.35015764 0.021262144 1.1767948 75.339789 37240000 1.0015056 -0.35572988 0.021419572 1.1679291 75.543837 37250000 0.99844097 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1.0039285 -0.35356475 0.021363097 1.1736719 75.189467 37420000 0.99567273 -0.35392386 0.021590724 1.161157 75.648684 37430000 0.99800482 -0.35327439 0.021356872 1.1650707 75.601829 37440000 1.0032848 -0.35060295 0.02140673 1.1757118 75.287841 37450000 0.99860269 -0.35167774 0.02154881 1.1677561 74.953118 37460000 1.0045323 -0.35141013 0.021280713 1.17665 74.960687 37470000 0.99993153 -0.35494148 0.021358658 1.1662954 75.307453 37480000 1.002141 -0.35188367 0.021363196 1.1726719 75.90936 37490000 1.0003642 -0.35131561 0.021290266 1.1705018 74.975849 37500000 1.0075567 -0.35329104 0.021466162 1.1794909 75.816722 37510000 0.99837297 -0.35088834 0.021203262 1.1678554 75.214674 37520000 1.0015887 -0.35521791 0.021456399 1.1686024 75.126377 37530000 0.99950036 -0.35184162 0.021099318 1.1684892 74.763119 37540000 0.99655629 -0.3526219 0.021325881 1.1635194 75.072469 37550000 1.0035028 -0.35671178 0.021095805 1.1696191 75.20872 37560000 1.0033582 -0.35272164 0.021333232 1.1736297 75.391415 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75.204289 40420000 0.99959618 -0.35350528 0.02135865 1.1672286 75.029023 40430000 0.99723986 -0.3548111 0.021639669 1.1626694 75.141297 40440000 1.0014266 -0.35369413 0.02148406 1.1699107 75.013497 40450000 1.0006511 -0.35663583 0.021252188 1.1655739 75.278161 40460000 0.99466096 -0.35457118 0.02133434 1.1587356 74.637375 40470000 0.99897713 -0.35194786 0.021575472 1.1680743 74.717241 40480000 0.99767336 -0.35483462 0.021450186 1.1631066 75.140004 40490000 1.0020259 -0.35310411 0.021391401 1.1713071 75.407666 40500000 1.00525 -0.35521328 0.021265483 1.1739081 75.321098 40510000 1.0023263 -0.35475481 0.021328241 1.1700437 75.362399 40520000 1.0043804 -0.35532195 0.021274436 1.1725039 75.110735 40530000 1.0047642 -0.35500208 0.0213757 1.1735007 75.053367 40540000 1.0049693 -0.35377418 0.021419577 1.1750801 75.30527 40550000 1.0010649 -0.35149625 0.021249664 1.1713317 74.617976 40560000 0.999492 -0.35587691 0.021364454 1.1647065 75.549451 40570000 0.99780763 -0.34982585 0.021365361 1.1682319 75.314253 40580000 1.0001126 -0.35340078 0.021386194 1.1681353 75.567851 40590000 1.0025482 -0.35202152 0.021415134 1.1731968 74.776177 40600000 1.0015787 -0.35291133 0.021471076 1.1709088 74.962077 40610000 0.99942839 -0.35330804 0.021193685 1.1670092 75.743425 40620000 1.0042337 -0.35311114 0.02140927 1.1746295 75.182149 40630000 0.99716384 -0.35432872 0.021587913 1.1629859 75.095932 40640000 1.0015722 -0.35371799 0.021540753 1.170162 75.650671 40650000 0.99753966 -0.35345955 0.0215587 1.1643896 75.651851 40660000 1.0011762 -0.35184481 0.021479411 1.1713798 75.162358 40670000 1.0043779 -0.35396401 0.021407216 1.1739909 74.836427 40680000 0.9995749 -0.3571731 0.021249665 1.1634199 75.095769 40690000 0.998113 -0.35500722 0.021625279 1.1637685 75.26735 40700000 1.00136 -0.35244317 0.021430164 1.1710078 74.619226 40710000 1.0025114 -0.35400522 0.021257504 1.1710002 74.760372 40720000 0.99760525 -0.35107554 0.021348856 1.1666622 75.464053 40730000 1.0022211 -0.35255737 0.021435437 1.1721906 75.533853 40740000 0.9995427 -0.35420079 0.021369522 1.1664637 74.669674 40750000 1.0029852 -0.35706145 0.021604734 1.169002 75.544993 40760000 1.0009133 -0.35259937 0.02125299 1.1700046 75.356988 40770000 1.0043635 -0.35042395 0.021491539 1.1775937 76.089092 40780000 0.99911764 -0.355519 0.021376212 1.1645146 75.175641 40790000 0.9977045 -0.35281177 0.021368888 1.1650948 75.139172 40800000 0.99921984 -0.35482212 0.02124918 1.1652378 75.176656 40810000 1.0033586 -0.35631951 0.021491337 1.1701907 75.388437 40820000 0.99864603 -0.35014808 0.02109986 1.1689018 74.024249 40830000 0.99546298 -0.35503367 0.021470968 1.1596128 74.852618 40840000 1.0002078 -0.35672772 0.021675242 1.1652402 75.691374 40850000 0.99910952 -0.35531972 0.021731515 1.165057 74.784919 40860000 0.99748069 -0.35091019 0.021411556 1.1667034 74.538935 40870000 0.99789422 -0.35240819 0.021337452 1.1657516 75.807773 40880000 0.99935742 -0.35317402 0.021412501 1.1672556 75.545674 40890000 0.99853007 -0.35359545 0.021207914 1.1653885 75.117859 40900000 0.99608673 -0.35465797 0.021210626 1.1606638 75.222575 40910000 0.99847783 -0.354005 0.02162267 1.1653154 75.384068 40920000 1.0018314 -0.35297314 0.021169316 1.1709241 75.18124 40930000 0.9952775 -0.35171964 0.021383472 1.1625611 74.960362 40940000 0.99637646 -0.35439779 0.021258008 1.1614059 74.639811 40950000 0.99734882 -0.35579176 0.021251659 1.1614641 75.103955 40960000 1.0039934 -0.35208888 0.021104151 1.1749863 75.03744 40970000 0.99312817 -0.35167588 0.021578275 1.1595757 75.28428 40980000 1.0005552 -0.35346719 0.021774069 1.1691207 75.417378 40990000 1.0024951 -0.35218571 0.021661383 1.1731992 76.043906 41000000 0.99701876 -0.35694861 0.021263162 1.1598237 74.477198 Loop time of 19093.7 on 32 procs for 5000000 steps with 78704 atoms Performance: 45250.414 tau/day, 261.866 timesteps/s 78.7% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 411.07 | 784.45 | 1272.3 |1236.3 | 4.11 Bond | 0.99188 | 1.7847 | 3.8439 | 62.0 | 0.01 Neigh | 12408 | 12509 | 12621 | 62.1 | 65.51 Comm | 2835.4 | 3327.5 | 3799.3 | 423.0 | 17.43 Output | 29.396 | 32.476 | 48.041 | 61.7 | 0.17 Modify | 1773.1 | 2154.2 | 2502.3 | 415.3 | 11.28 Other | | 284.3 | | | 1.49 Nlocal: 2459.5 ave 3652 max 1384 min Histogram: 16 0 0 0 0 0 0 1 5 10 Nghost: 8062.59 ave 10605 max 5439 min Histogram: 6 10 0 0 0 0 0 2 6 8 Neighs: 17824.1 ave 28490 max 9052 min Histogram: 15 1 0 0 0 0 1 3 5 7 Total # of neighbors = 570372 Ave neighs/atom = 7.24705 Ave special neighs/atom = 0.00200752 Neighbor list builds = 481706 Dangerous builds = 0 undump D_all next j jump ${fname} dump_loop # input.lmp is the input script itself to prevent any issues related to stdin and SELF. jump input.lmp dump_loop dump D_all all atom 1000 all.i${i}.j${j}.lammpstrj dump D_all all atom 1000 all.i1.j${j}.lammpstrj dump D_all all atom 1000 all.i1.j09.lammpstrj dump_modify D_all scale no pad 2 restart 1000000 ./restarts/restart.${i} restart 1000000 ./restarts/restart.1 run 5000000 Per MPI rank memory allocation (min/avg/max) = 5.909 | 6.542 | 7.426 Mbytes Step Temp E_pair E_mol TotEng Press 41000000 0.99701876 -0.35694861 0.021263162 1.1598237 74.477198 41010000 1.0049107 -0.35235581 0.021183763 1.1761749 75.330414 41020000 0.99707293 -0.35200978 0.021168244 1.1647489 74.809454 41030000 1.00181 -0.35241029 0.021475793 1.1717614 75.543413 41040000 1.0011539 -0.35273908 0.021219585 1.1701922 75.03524 41050000 1.0017521 -0.3544872 0.021608476 1.1697303 75.014352 41060000 0.99906659 -0.35275575 0.021617242 1.1674423 75.189084 41070000 1.0044782 -0.35187728 0.021227167 1.1760481 74.809719 41080000 0.99458142 -0.3483612 0.021463939 1.1649559 75.180543 41090000 0.99983172 -0.34939744 0.021280662 1.1716117 75.577735 41100000 1.0005868 -0.35355606 0.021320732 1.1686258 74.984242 41110000 1.000893 -0.35326708 0.021445411 1.1694988 75.863733 41120000 1.0044741 -0.35510878 0.02130359 1.1728868 75.19077 41130000 0.99886433 -0.35371946 0.021374688 1.1659327 74.773475 41140000 0.9970607 -0.34964548 0.021222816 1.1671494 74.965551 41150000 0.99820607 -0.35074264 0.021272324 1.1678198 74.773259 41160000 1.002754 -0.35425532 0.021482284 1.1713388 75.231262 41170000 0.99538597 -0.35305325 0.02113284 1.1611396 75.441676 41180000 0.9979075 -0.35117296 0.021220678 1.16689 74.986334 41190000 1.0022495 -0.35237394 0.021237164 1.1722183 75.171712 41200000 0.99999002 -0.35526912 0.021356315 1.1660532 74.700791 41210000 0.99800037 -0.35298429 0.021401208 1.1653985 75.138227 41220000 0.99781578 -0.35102697 0.02142789 1.1671056 74.866584 41230000 1.0013413 -0.35310074 0.021421416 1.1703135 75.587105 41240000 1.0007118 -0.35437211 0.021683271 1.1683598 75.754967 41250000 0.99266205 -0.35796712 0.021436222 1.1524433 74.44148 41260000 0.99223387 -0.35250505 0.021262015 1.1570889 75.209087 41270000 1.0028733 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0.99624378 -0.35312832 0.02151888 1.1627372 75.159066 41440000 0.99943345 -0.35280895 0.021371625 1.1676938 74.633629 41450000 1.0017787 -0.35169258 0.021184951 1.1721414 75.15869 41460000 1.0046388 -0.35338323 0.021489121 1.1750449 74.97009 41470000 0.99857948 -0.35190302 0.021273661 1.1672208 75.078209 41480000 0.99788502 -0.34815087 0.021183066 1.1698407 74.980252 41490000 0.99438583 -0.35105747 0.021360835 1.1618632 74.841143 41500000 0.99922638 -0.3519571 0.021359917 1.1682233 75.307772 41510000 1.0002411 -0.35765322 0.021297194 1.1639865 74.796961 41520000 0.99842519 -0.34984248 0.021581892 1.1693582 75.497825 41530000 0.9944183 -0.35526807 0.02140069 1.1577411 74.231057 41540000 0.99979095 -0.35705525 0.021249928 1.163862 74.671575 41550000 1.0003903 -0.35045305 0.021572432 1.1716858 74.974246 41560000 1.0036376 -0.34955196 0.021137407 1.1770227 74.969044 41570000 0.99630866 -0.35016459 0.021511656 1.1657911 74.893085 41580000 1.0015787 -0.35308604 0.021469822 1.1707328 74.941684 41590000 0.99366524 -0.34884925 0.02110718 1.1627368 75.01825 41600000 0.99988513 -0.35349983 0.021549917 1.1678587 75.331022 41610000 1.0009443 -0.35249715 0.021467528 1.1703677 75.043249 41620000 1.0017993 -0.34921925 0.021340678 1.1748012 75.322707 41630000 1.0014413 -0.35184294 0.021426175 1.1717261 74.951874 41640000 0.99966156 -0.35448379 0.021269587 1.1662591 75.074565 41650000 0.99827531 -0.35259483 0.021397401 1.1661965 75.22438 41660000 1.0010816 -0.35175473 0.021566806 1.1714154 74.968863 41670000 1.0020635 -0.34979463 0.021641625 1.1749232 75.545743 41680000 0.99828788 -0.35251157 0.021471188 1.1663724 75.787675 41690000 0.9978875 -0.3572467 0.021466085 1.1610316 74.979088 41700000 1.0039846 -0.35310841 0.021459634 1.1743089 75.06327 41710000 1.0013223 -0.35182473 0.021348521 1.1714882 75.355001 41720000 1.0036047 -0.3529582 0.021643538 1.1740732 74.780214 41730000 1.0014738 -0.35247234 0.021512 1.1712312 75.356956 41740000 1.0013717 -0.3523811 0.021340278 1.1709977 75.386582 41750000 1.0022766 -0.35465898 0.021171952 1.1699088 74.677356 41760000 0.99852621 -0.35386828 0.021344792 1.1652468 75.251977 41770000 0.99130205 -0.35126214 0.021651747 1.1573238 75.030056 41780000 0.9975246 -0.35187856 0.02140132 1.1657907 75.231914 41790000 1.0027792 -0.35323739 0.021421705 1.172334 75.315722 41800000 1.0001379 -0.35277565 0.021248546 1.1686607 74.570447 41810000 0.99523701 -0.35609826 0.021521256 1.1582595 74.760847 41820000 0.99603515 -0.35208778 0.021474217 1.1634202 74.96993 41830000 0.9964184 -0.35253171 0.02144578 1.1635227 75.271082 41840000 0.99634839 -0.35517806 0.021176402 1.1605019 75.013013 41850000 1.0003655 -0.35247975 0.021431647 1.169481 75.315918 41860000 1.0031665 -0.35136565 0.021459584 1.1748246 75.571458 41870000 0.99902423 -0.35028243 0.021615053 1.1698499 75.357089 41880000 1.0037113 -0.35271459 0.021464132 1.1742974 75.108428 41890000 1.0006027 -0.35586343 0.021320451 1.1663419 74.790773 41900000 0.99856563 -0.35160293 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74.849157 45390000 0.9978974 -0.35080598 0.021610933 1.167632 74.646853 45400000 0.99882815 -0.35181693 0.021271691 1.167678 75.535859 45410000 1.0012556 -0.35657979 0.021358375 1.1666428 75.097397 45420000 1.000538 -0.35374107 0.021642644 1.1686895 75.565352 45430000 0.99711998 -0.35196462 0.021264328 1.1649607 75.223551 45440000 1.0022492 -0.35335694 0.021208123 1.1712058 74.616761 45450000 1.0038902 -0.35406815 0.021286616 1.1730346 75.580037 45460000 1.0018594 -0.35164663 0.02150602 1.1726293 74.966297 45470000 1.0018813 -0.35270298 0.021573638 1.1716735 75.412714 45480000 0.99952964 -0.35041637 0.021393601 1.1702526 75.403345 45490000 1.0010523 -0.3512168 0.02134865 1.1716912 74.930349 45500000 0.99730325 -0.35305512 0.021531185 1.1644119 74.736321 45510000 0.9960329 -0.35292145 0.021310202 1.1624191 75.412303 45520000 1.0026407 -0.35144807 0.021277844 1.1737718 74.9061 45530000 1.0030825 -0.35411286 0.021658657 1.1721505 75.756673 45540000 0.99835425 -0.35312374 0.0214465 1.1658351 75.613629 45550000 1.0057005 -0.35560307 0.0217301 1.1746586 75.771763 45560000 0.99959366 -0.35035778 0.021185288 1.1701989 75.479667 45570000 1.0011607 -0.35075709 0.021322653 1.1722875 75.44327 45580000 0.99779096 -0.35117516 0.02126629 1.1667586 75.134551 45590000 0.99774116 -0.35402261 0.021582071 1.1641522 74.477578 45600000 1.001051 -0.35455207 0.021459533 1.1684649 75.29844 45610000 0.99583682 -0.35155046 0.021434092 1.1636199 74.934289 45620000 1.0032306 -0.35203988 0.021553019 1.17434 75.616577 45630000 1.0065849 -0.3536361 0.02139799 1.17762 75.143279 45640000 1.0021181 -0.34963935 0.021302434 1.1748212 75.14981 45650000 1.0020872 -0.35354868 0.02140804 1.170971 74.9882 45660000 0.99963004 -0.35188659 0.021306965 1.1688464 74.935513 45670000 0.99938747 -0.35487084 0.021465301 1.1656566 75.044887 45680000 0.99834468 -0.35444981 0.021415294 1.1644635 74.965538 45690000 0.99783033 -0.3545185 0.021264052 1.163472 75.009686 45700000 0.99553823 -0.34995805 0.021240033 1.1645704 75.322402 45710000 0.99326365 -0.3537804 0.021591852 1.157688 74.896285 45720000 1.0009848 -0.35123808 0.021267433 1.1714875 75.650823 45730000 0.99731522 -0.35588886 0.021320313 1.1613853 74.46511 45740000 1.0041141 -0.35560951 0.021374333 1.1719168 75.19061 45750000 0.99793062 -0.3524352 0.02138988 1.1658316 75.08816 45760000 1.0028863 -0.35733387 0.021387858 1.1683644 75.120416 45770000 0.99678975 -0.35373603 0.021636227 1.1630658 75.132448 45780000 0.99933349 -0.3512848 0.021435706 1.1691321 75.17859 45790000 1.0033171 -0.35555482 0.021463936 1.1708656 75.410241 45800000 0.99306505 -0.35581383 0.021319596 1.1550844 75.256206 45810000 0.99830963 -0.35384254 0.021398293 1.1650012 74.824459 45820000 1.001971 -0.35339221 0.021160163 1.1707053 75.371706 45830000 1.0015044 -0.35292621 0.021393923 1.1707052 75.008975 45840000 0.99551248 -0.35174826 0.021298707 1.1628002 74.73646 45850000 1.0007648 -0.35428086 0.02120901 1.1680563 74.844384 45860000 1.0035702 -0.35496312 0.021573162 1.1719462 75.494197 45870000 1.0000083 -0.3562821 0.021720578 1.1654319 75.148251 45880000 1.0025765 -0.354256 0.021382247 1.1709718 74.846717 45890000 1.001144 -0.35396208 0.021298159 1.1690331 75.076303 45900000 1.0002855 -0.352618 0.021258704 1.1690499 75.199085 45910000 0.99538703 -0.35049773 0.021504139 1.164068 75.291609 45920000 1.0002098 -0.35307059 0.021190957 1.168416 75.297048 45930000 1.0019883 -0.35327807 0.021312308 1.1709976 74.751393 45940000 0.99905849 -0.35403565 0.021217543 1.1657506 75.078302 45950000 0.99877459 -0.35851123 0.021469274 1.1611009 74.954921 45960000 1.0013561 -0.35382452 0.021468274 1.1696588 75.30264 45970000 1.0078096 -0.35366037 0.021468801 1.1795036 75.119753 45980000 0.99824992 -0.35503704 0.021046067 1.1633649 75.136849 45990000 0.99708229 -0.35336225 0.021492913 1.1637351 74.959168 46000000 0.99808771 -0.35298498 0.021390852 1.1655184 75.197252 Loop time of 20833.3 on 32 procs for 5000000 steps with 78704 atoms Performance: 41472.052 tau/day, 240.000 timesteps/s 77.2% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 399.38 | 814.28 | 1551.8 |1289.1 | 3.91 Bond | 1.1195 | 2.1339 | 4.1026 | 66.5 | 0.01 Neigh | 12998 | 13142 | 13295 | 80.6 | 63.08 Comm | 3626 | 4021.6 | 4655.4 | 405.0 | 19.30 Output | 30.707 | 34.28 | 49.877 | 65.0 | 0.16 Modify | 1884.8 | 2476.9 | 3071.7 | 678.6 | 11.89 Other | | 342.6 | | | 1.64 Nlocal: 2459.5 ave 3652 max 1320 min Histogram: 16 0 0 0 0 0 0 3 1 12 Nghost: 8040.84 ave 10586 max 5368 min Histogram: 6 10 0 0 0 0 0 3 5 8 Neighs: 17837.6 ave 28671 max 8578 min Histogram: 14 2 0 0 0 0 1 3 7 5 Total # of neighbors = 570802 Ave neighs/atom = 7.25252 Ave special neighs/atom = 0.00200752 Neighbor list builds = 481673 Dangerous builds = 0 undump D_all next j jump ${fname} dump_loop # input.lmp is the input script itself to prevent any issues related to stdin and SELF. jump input.lmp dump_loop dump D_all all atom 1000 all.i${i}.j${j}.lammpstrj dump D_all all atom 1000 all.i1.j${j}.lammpstrj dump D_all all atom 1000 all.i1.j10.lammpstrj dump_modify D_all scale no pad 2 restart 1000000 ./restarts/restart.${i} restart 1000000 ./restarts/restart.1 run 5000000 Per MPI rank memory allocation (min/avg/max) = 5.909 | 6.542 | 7.426 Mbytes Step Temp E_pair E_mol TotEng Press 46000000 0.99808771 -0.35298498 0.021390852 1.1655184 75.197252 46010000 1.0049629 -0.35142477 0.02170905 1.1777095 75.43877 46020000 0.99895244 -0.35349579 0.021440527 1.1663544 75.237627 46030000 0.9987484 -0.35016666 0.021566757 1.1695037 75.365643 46040000 1.0034737 -0.35311932 0.021538241 1.1736104 75.026612 46050000 0.99851212 -0.35003105 0.021324024 1.1690421 75.646838 46060000 0.99859062 -0.35371554 0.021401315 1.1655527 74.597492 46070000 1.0017428 -0.35280576 0.021428929 1.1712183 75.334804 46080000 0.99920487 -0.35029994 0.021282885 1.1697712 75.559261 46090000 0.99789196 -0.35461432 0.02126483 1.1634694 74.976438 46100000 0.99823115 -0.35521698 0.021445739 1.1635565 75.274574 46110000 1.0002349 -0.35155323 0.021499112 1.1702792 74.61247 46120000 1.0010925 -0.35347058 0.021343933 1.169493 75.303901 46130000 0.99979436 -0.35112709 0.021263762 1.1698092 74.955187 46140000 0.99779954 -0.35393804 0.02138503 1.1641273 74.766585 46150000 0.9972507 -0.35082884 0.021187378 1.1662156 74.580488 46160000 0.99529829 -0.35224957 0.021655088 1.162334 75.259073 46170000 0.99590133 -0.35406562 0.021335298 1.1611027 75.017185 46180000 1.000305 -0.35492815 0.02147426 1.1669846 75.028286 46190000 1.0000083 -0.35464205 0.021503727 1.1668551 74.932554 46200000 1.0052167 -0.35039643 0.021584933 1.1789945 75.352853 46210000 1.0021961 -0.35594328 0.021169418 1.1685013 74.727647 46220000 0.99353138 -0.35392215 0.021383065 1.157739 74.38099 46230000 1.0024869 -0.35631564 0.021338656 1.1687343 75.425046 46240000 1.0016305 -0.35229516 0.021186655 1.1713182 75.252371 46250000 1.002349 -0.35248065 0.021454198 1.172478 75.132998 46260000 1.006 -0.35178585 0.021414869 1.1786099 75.891555 46270000 0.99694679 -0.35484409 0.02149483 1.1620519 74.849966 46280000 1.0030057 -0.35278281 0.021480669 1.1731873 75.102842 46290000 0.99507425 -0.35417942 0.02116061 1.1595736 74.76334 46300000 0.99880865 -0.34934983 0.021212787 1.1700569 75.510804 46310000 1.0005757 -0.35057681 0.021401061 1.1716687 75.752296 46320000 1.002386 -0.35248363 0.02140418 1.1724804 74.777837 46330000 1.0001478 -0.35179675 0.021178887 1.1695847 74.735286 46340000 0.99910533 -0.35118249 0.021401722 1.1688582 74.516816 46350000 0.9998054 -0.35013232 0.021512539 1.1710693 74.952004 46360000 0.99804221 -0.35036864 0.021511701 1.1681874 74.671165 46370000 1.0029176 -0.35670502 0.021254204 1.1689065 74.986004 46380000 0.99879238 -0.35361222 0.021291433 1.1658487 74.921516 46390000 1.0019287 -0.35106031 0.021163166 1.1729768 75.554279 46400000 1.0030943 -0.35063694 0.02122605 1.1752114 75.348137 46410000 0.99638688 -0.35330974 0.021439302 1.1626909 75.706197 46420000 1.0021256 -0.35580957 0.021459751 1.1688195 75.019915 46430000 1.0013291 -0.35318019 0.021458012 1.1702524 75.022716 46440000 0.99672437 -0.35323012 0.02140202 1.1632395 75.408677 46450000 1.0010075 -0.3550161 0.021465026 1.167941 74.96208 46460000 0.99980195 -0.351138 0.021302113 1.169848 74.741375 46470000 0.99822622 -0.35315386 0.021415304 1.1655818 75.042842 46480000 1.0024329 -0.3567899 0.021199844 1.1680401 75.36255 46490000 0.99978661 -0.35244479 0.021479228 1.1686953 75.215695 46500000 1.0007306 -0.34894481 0.021254277 1.1733863 74.907105 46510000 0.99493525 -0.35332512 0.021289289 1.1603481 75.037933 46520000 0.99624466 -0.35335289 0.02128977 1.1622849 75.086398 46530000 0.9990878 -0.35016407 0.021435048 1.1698836 75.089378 46540000 0.99823778 -0.35224887 0.021330982 1.1664198 75.116831 46550000 1.0002195 -0.35277075 0.021274489 1.168814 74.633125 46560000 0.99721376 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75.247458 50680000 0.99815968 -0.34935068 0.021589528 1.1694593 75.693316 50690000 0.99934685 -0.35389759 0.021387074 1.1664907 74.789726 50700000 1.0005147 -0.35006247 0.021420812 1.1721113 74.901616 50710000 1.0024161 -0.3562174 0.02142915 1.1688168 75.428214 50720000 1.0007733 -0.34934853 0.02131326 1.1731057 75.27825 50730000 0.99981807 -0.35117623 0.021656122 1.1701879 75.21268 50740000 1.0031315 -0.35162303 0.021401367 1.1744565 75.100905 50750000 1.0021988 -0.35411782 0.021341041 1.1705023 75.485687 50760000 0.99726491 -0.35023275 0.02116128 1.1668069 75.009059 50770000 0.99858557 -0.35356504 0.021392315 1.1656866 74.882758 50780000 1.0022561 -0.35237662 0.021486994 1.1724755 75.056299 50790000 1.0018081 -0.35138494 0.021044229 1.1723524 75.409493 50800000 0.99557636 -0.3498307 0.021218333 1.1647332 74.887179 50810000 0.99921292 -0.34942283 0.021406467 1.170784 75.047325 50820000 0.99830597 -0.35075332 0.021525922 1.1682125 75.179599 50830000 0.99888292 -0.35593188 0.021643775 1.1640172 74.895374 50840000 1.0015501 -0.3555707 0.021625986 1.1683613 75.027411 50850000 0.99650436 -0.35272499 0.021512355 1.1635249 74.648974 50860000 1.003193 -0.34833308 0.021323149 1.1777604 76.283301 50870000 1.0061607 -0.35214753 0.021622787 1.1786971 75.549513 50880000 1.006995 -0.35211116 0.021233879 1.1795961 75.189428 50890000 1.0029342 -0.34879318 0.021309076 1.1768981 75.866332 50900000 1.0044094 -0.35126209 0.021276401 1.1766092 75.285642 50910000 1.0027472 -0.34957214 0.021425337 1.1759548 75.477073 50920000 0.99695514 -0.35121353 0.02115461 1.1653548 75.118789 50930000 0.99826029 -0.35336173 0.021324571 1.1653342 74.644162 50940000 0.99876282 -0.35500726 0.021661442 1.1647794 74.968635 50950000 1.0001567 -0.35541425 0.021095193 1.1658969 74.673367 50960000 1.0014608 -0.35147715 0.021616846 1.1723118 75.024422 50970000 1.0012861 -0.35069786 0.021526134 1.1727383 75.006345 50980000 0.9965245 -0.35262682 0.021243626 1.1633846 75.03389 50990000 1.0029739 -0.35035325 0.021501713 1.1755901 74.791822 51000000 1.0054668 -0.35111691 0.021553657 1.1786178 75.261142 Loop time of 21186.1 on 32 procs for 5000000 steps with 78704 atoms Performance: 40781.384 tau/day, 236.003 timesteps/s 77.0% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 401.08 | 820.37 | 1599.5 |1301.8 | 3.87 Bond | 1.1507 | 2.2343 | 4.5161 | 71.9 | 0.01 Neigh | 13070 | 13233 | 13390 | 83.9 | 62.46 Comm | 3710.3 | 4199.8 | 4884.8 | 438.7 | 19.82 Output | 30.826 | 34.533 | 50.451 | 66.3 | 0.16 Modify | 1898.4 | 2544.4 | 3208.8 | 750.2 | 12.01 Other | | 352.2 | | | 1.66 Nlocal: 2459.5 ave 3641 max 1398 min Histogram: 16 0 0 0 0 0 0 1 6 9 Nghost: 7992.56 ave 10665 max 5447 min Histogram: 8 8 0 0 0 0 0 8 0 8 Neighs: 17812.8 ave 28692 max 9476 min Histogram: 16 0 0 0 0 0 1 4 7 4 Total # of neighbors = 570010 Ave neighs/atom = 7.24245 Ave special neighs/atom = 0.00200752 Neighbor list builds = 481583 Dangerous builds = 0 undump D_all next j jump ${fname} dump_loop # input.lmp is the input script itself to prevent any issues related to stdin and SELF. jump input.lmp dump_loop #After this loop, the systems evolves 5.1*10E7 timesteps undump D_bug write_restart ./restart_after.i${i} write_restart ./restart_after.i1 Total wall time: 57:32:50