LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.09939 5.09939 5.09939 Created orthogonal box = (0 0 0) to (50.9939 50.9939 50.9939) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000281096 secs Reading potential file ./SM_259779394709_000-files/b'ffield_KIM.eim' with DATE: 2010-08-31 Initial system volume: 132603.659654953 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8702 ghost atom cutoff = 9.8702 binsize = 4.9351, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1799.7226 -1799.7226 -1875.47 -1875.47 293.15 293.15 132603.66 132603.66 610.14282 610.14282 1000 -1713.6396 -1713.6396 -1792.7963 -1792.7963 306.34481 306.34481 135024.37 135024.37 419.68303 419.68303 Loop time of 7.84928 on 1 procs for 1000 steps with 2000 atoms Performance: 11.007 ns/day, 2.180 hours/ns, 127.400 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4442 | 7.4442 | 7.4442 | 0.0 | 94.84 Neigh | 0.035666 | 0.035666 | 0.035666 | 0.0 | 0.45 Comm | 0.058982 | 0.058982 | 0.058982 | 0.0 | 0.75 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.26075 | 0.26075 | 0.26075 | 0.0 | 3.32 Other | | 0.04968 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58344 ave 58344 max 58344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58344 Ave neighs/atom = 29.172 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1713.6396 -1713.6396 -1792.7963 -1792.7963 306.34481 306.34481 135024.37 135024.37 419.68303 419.68303 2000 -1722.7684 -1722.7684 -1798.9351 -1798.9351 294.77274 294.77274 135146.41 135146.41 80.975362 80.975362 Loop time of 7.91852 on 1 procs for 1000 steps with 2000 atoms Performance: 10.911 ns/day, 2.200 hours/ns, 126.286 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6087 | 7.6087 | 7.6087 | 0.0 | 96.09 Neigh | 0.060127 | 0.060127 | 0.060127 | 0.0 | 0.76 Comm | 0.059116 | 0.059116 | 0.059116 | 0.0 | 0.75 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18073 | 0.18073 | 0.18073 | 0.0 | 2.28 Other | | 0.009782 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58286 ave 58286 max 58286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58286 Ave neighs/atom = 29.143 Neighbor list builds = 9 Dangerous builds = 0 flag: Tp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1733.7306 -1733.7306 -1804.2049 -1804.2049 272.74271 272.74271 135201.7 135201.7 -169.04988 -169.04988 3000 -1727.0376 -1727.0376 -1799.1704 -1799.1704 279.16129 279.16129 135026.93 135026.93 155.12411 155.12411 Loop time of 8.74822 on 1 procs for 1000 steps with 2000 atoms Performance: 9.876 ns/day, 2.430 hours/ns, 114.309 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.372 | 8.372 | 8.372 | 0.0 | 95.70 Neigh | 0.016134 | 0.016134 | 0.016134 | 0.0 | 0.18 Comm | 0.059106 | 0.059106 | 0.059106 | 0.0 | 0.68 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.27104 | 0.27104 | 0.27104 | 0.0 | 3.10 Other | | 0.02994 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956 ave 2956 max 2956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58315 ave 58315 max 58315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58315 Ave neighs/atom = 29.1575 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1727.0376 -1727.0376 -1799.1704 -1799.1704 279.16129 279.16129 135026.93 135026.93 155.12411 155.12411 4000 -1735.5671 -1735.5671 -1802.5409 -1802.5409 259.19569 259.19569 134882.34 134882.34 149.96069 149.96069 Loop time of 7.77607 on 1 procs for 1000 steps with 2000 atoms Performance: 11.111 ns/day, 2.160 hours/ns, 128.600 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4213 | 7.4213 | 7.4213 | 0.0 | 95.44 Neigh | 0.014689 | 0.014689 | 0.014689 | 0.0 | 0.19 Comm | 0.048883 | 0.048883 | 0.048883 | 0.0 | 0.63 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.28125 | 0.28125 | 0.28125 | 0.0 | 3.62 Other | | 0.00983 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58229 ave 58229 max 58229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58229 Ave neighs/atom = 29.1145 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1735.5671 -1735.5671 -1802.5409 -1802.5409 259.19569 259.19569 134882.34 134882.34 149.96069 149.96069 5000 -1728.4538 -1728.4538 -1800.0735 -1800.0735 277.17563 277.17563 135220.25 135220.25 -72.332524 -72.332524 Loop time of 8.03496 on 1 procs for 1000 steps with 2000 atoms Performance: 10.753 ns/day, 2.232 hours/ns, 124.456 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7477 | 7.7477 | 7.7477 | 0.0 | 96.42 Neigh | 0.036982 | 0.036982 | 0.036982 | 0.0 | 0.46 Comm | 0.099126 | 0.099126 | 0.099126 | 0.0 | 1.23 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1414 | 0.1414 | 0.1414 | 0.0 | 1.76 Other | | 0.009762 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58343 ave 58343 max 58343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58343 Ave neighs/atom = 29.1715 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 270.800903608074, Press = 37.0753385417309 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1728.4538 -1728.4538 -1800.0735 -1800.0735 277.17563 277.17563 135220.25 135220.25 -72.332524 -72.332524 6000 -1732.8747 -1732.8747 -1802.5027 -1802.5027 269.46744 269.46744 135055.11 135055.11 7.2538821 7.2538821 Loop time of 7.45278 on 1 procs for 1000 steps with 2000 atoms Performance: 11.593 ns/day, 2.070 hours/ns, 134.178 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.143 | 7.143 | 7.143 | 0.0 | 95.84 Neigh | 0.077157 | 0.077157 | 0.077157 | 0.0 | 1.04 Comm | 0.019058 | 0.019058 | 0.019058 | 0.0 | 0.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16377 | 0.16377 | 0.16377 | 0.0 | 2.20 Other | | 0.04978 | | | 0.67 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58312 ave 58312 max 58312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58312 Ave neighs/atom = 29.156 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 273.251028912622, Press = -4.02166149801584 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1732.8747 -1732.8747 -1802.5027 -1802.5027 269.46744 269.46744 135055.11 135055.11 7.2538821 7.2538821 7000 -1733.1939 -1733.1939 -1801.966 -1801.966 266.15501 266.15501 134804.09 134804.09 273.95178 273.95178 Loop time of 8.32974 on 1 procs for 1000 steps with 2000 atoms Performance: 10.372 ns/day, 2.314 hours/ns, 120.052 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0605 | 8.0605 | 8.0605 | 0.0 | 96.77 Neigh | 0.055371 | 0.055371 | 0.055371 | 0.0 | 0.66 Comm | 0.039129 | 0.039129 | 0.039129 | 0.0 | 0.47 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.1247 | 0.1247 | 0.1247 | 0.0 | 1.50 Other | | 0.04999 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58309 ave 58309 max 58309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58309 Ave neighs/atom = 29.1545 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 272.36373307156, Press = 3.7732881416947 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1733.1939 -1733.1939 -1801.966 -1801.966 266.15501 266.15501 134804.09 134804.09 273.95178 273.95178 8000 -1732.1809 -1732.1809 -1801.7894 -1801.7894 269.39225 269.39225 135249.43 135249.43 -168.03253 -168.03253 Loop time of 8.2282 on 1 procs for 1000 steps with 2000 atoms Performance: 10.500 ns/day, 2.286 hours/ns, 121.533 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9678 | 7.9678 | 7.9678 | 0.0 | 96.84 Neigh | 0.016612 | 0.016612 | 0.016612 | 0.0 | 0.20 Comm | 0.058906 | 0.058906 | 0.058906 | 0.0 | 0.72 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17495 | 0.17495 | 0.17495 | 0.0 | 2.13 Other | | 0.009876 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58338 ave 58338 max 58338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58338 Ave neighs/atom = 29.169 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 273.211983340874, Press = 4.04762252409869 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1732.1809 -1732.1809 -1801.7894 -1801.7894 269.39225 269.39225 135249.43 135249.43 -168.03253 -168.03253 9000 -1732.4608 -1732.4608 -1802.1254 -1802.1254 269.60945 269.60945 135354.53 135354.53 -274.41929 -274.41929 Loop time of 7.6481 on 1 procs for 1000 steps with 2000 atoms Performance: 11.297 ns/day, 2.124 hours/ns, 130.751 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.138 | 7.138 | 7.138 | 0.0 | 93.33 Neigh | 0.060324 | 0.060324 | 0.060324 | 0.0 | 0.79 Comm | 0.035556 | 0.035556 | 0.035556 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.38488 | 0.38488 | 0.38488 | 0.0 | 5.03 Other | | 0.02926 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954 ave 2954 max 2954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58254 ave 58254 max 58254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58254 Ave neighs/atom = 29.127 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 273.187282729857, Press = -0.437542716455589 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1732.4608 -1732.4608 -1802.1254 -1802.1254 269.60945 269.60945 135354.53 135354.53 -274.41929 -274.41929 10000 -1730.3005 -1730.3005 -1803.0662 -1803.0662 281.61073 281.61073 135070.75 135070.75 4.7050202 4.7050202 Loop time of 7.79055 on 1 procs for 1000 steps with 2000 atoms Performance: 11.090 ns/day, 2.164 hours/ns, 128.361 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4596 | 7.4596 | 7.4596 | 0.0 | 95 0.0 | 94.83 Neigh | 0.14227 | 0.14227 | 0.14227 | 0.0 | 1.86 Comm | 0.059252 | 0.059252 | 0.059252 | 0.0 | 0.78 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18351 | 0.18351 | 0.18351 | 0.0 | 2.41 Other | | 0.009701 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58387 ave 58387 max 58387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58387 Ave neighs/atom = 29.1935 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 332.648030627591, Press = 0.768812312604163 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -1699.4312 -1699.4312 -1782.7232 -1782.7232 322.34872 322.34872 135899.63 135899.63 -159.71568 -159.71568 11000 -1700.8363 -1700.8363 -1785.0962 -1785.0962 326.09445 326.09445 135873.5 135873.5 -190.32912 -190.32912 Loop time of 8.30508 on 1 procs for 1000 steps with 2000 atoms Performance: 10.403 ns/day, 2.307 hours/ns, 120.408 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0115 | 8.0115 | 8.0115 | 0.0 | 96.46 Neigh | 0.039873 | 0.039873 | 0.039873 | 0.0 | 0.48 Comm | 0.019153 | 0.019153 | 0.019153 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20464 | 0.20464 | 0.20464 | 0.0 | 2.46 Other | | 0.02991 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2976 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58379 ave 58379 max 58379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58379 Ave neighs/atom = 29.1895 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.828605421019, Press = 1.71434696914338 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -1700.8363 -1700.8363 -1785.0962 -1785.0962 326.09445 326.09445 135873.5 135873.5 -190.32912 -190.32912 12000 -1700.9303 -1700.9303 -1787.1051 -1787.1051 333.50554 333.50554 135517.6 135517.6 104.6494 104.6494 Loop time of 7.40772 on 1 procs for 1000 steps with 2000 atoms Performance: 11.664 ns/day, 2.058 hours/ns, 134.994 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1664 | 7.1664 | 7.1664 | 0.0 | 96.74 Neigh | 0.058755 | 0.058755 | 0.058755 | 0.0 | 0.79 Comm | 0.029142 | 0.029142 | 0.029142 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12364 | 0.12364 | 0.12364 | 0.0 | 1.67 Other | | 0.02978 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58366 ave 58366 max 58366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58366 Ave neighs/atom = 29.183 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.979190464203, Press = 3.2464636782225 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -1700.9303 -1700.9303 -1787.1051 -1787.1051 333.50554 333.50554 135517.6 135517.6 104.6494 104.6494 13000 -1699.8212 -1699.8212 -1785.445 -1785.445 331.37285 331.37285 134983.51 134983.51 687.79307 687.79307 Loop time of 7.77639 on 1 procs for 1000 steps with 2000 atoms Performance: 11.111 ns/day, 2.160 hours/ns, 128.594 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.468 | 7.468 | 7.468 | 0.0 | 96.03 Neigh | 0.042578 | 0.042578 | 0.042578 | 0.0 | 0.55 Comm | 0.059484 | 0.059484 | 0.059484 | 0.0 | 0.76 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19651 | 0.19651 | 0.19651 | 0.0 | 2.53 Other | | 0.009743 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2975 ave 2975 max 2975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58393 ave 58393 max 58393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58393 Ave neighs/atom = 29.1965 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 333.106370546371, Press = 0.676218990250549 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -1699.8212 -1699.8212 -1785.445 -1785.445 331.37285 331.37285 134983.51 134983.51 687.79307 687.79307 14000 -1699.9284 -1699.9284 -1783.6618 -1783.6618 324.05708 324.05708 135454.93 135454.93 279.97387 279.97387 Loop time of 7.1884 on 1 procs for 1000 steps with 2000 atoms Performance: 12.019 ns/day, 1.997 hours/ns, 139.113 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8246 | 6.8246 | 6.8246 | 0.0 | 94.94 Neigh | 0.038439 | 0.038439 | 0.038439 | 0.0 | 0.53 Comm | 0.040616 | 0.040616 | 0.040616 | 0.0 | 0.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23487 | 0.23487 | 0.23487 | 0.0 | 3.27 Other | | 0.04984 | | | 0.69 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58319 ave 58319 max 58319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58319 Ave neighs/atom = 29.1595 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.134203370329, Press = -0.536443265787812 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -1699.9284 -1699.9284 -1783.6618 -1783.6618 324.05708 324.05708 135454.93 135454.93 279.97387 279.97387 15000 -1695.342 -1695.342 -1783.9669 -1783.9669 342.98756 342.98756 135838.2 135838.2 -94.902105 -94.902105 Loop time of 6.88446 on 1 procs for 1000 steps with 2000 atoms Performance: 12.550 ns/day, 1.912 hours/ns, 145.255 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5619 | 6.5619 | 6.5619 | 0.0 | 95.32 Neigh | 0.05925 | 0.05925 | 0.05925 | 0.0 | 0.86 Comm | 0.049025 | 0.049025 | 0.049025 | 0.0 | 0.71 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18453 | 0.18453 | 0.18453 | 0.0 | 2.68 Other | | 0.02969 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953 ave 2953 max 2953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58336 ave 58336 max 58336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58336 Ave neighs/atom = 29.168 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.373048155352, Press = -0.317621133544674 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -1695.342 -1695.342 -1783.9669 -1783.9669 342.98756 342.98756 135838.2 135838.2 -94.902105 -94.902105 16000 -1698.1325 -1698.1325 -1784.8372 -1784.8372 335.55604 335.55604 136030.71 136030.71 -310.08123 -310.08123 Loop time of 7.15261 on 1 procs for 1000 steps with 2000 atoms Performance: 12.079 ns/day, 1.987 hours/ns, 139.809 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8978 | 6.8978 | 6.8978 | 0.0 | 96.44 Neigh | 0.041067 | 0.041067 | 0.041067 | 0.0 | 0.57 Comm | 0.03902 | 0.03902 | 0.03902 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16504 | 0.16504 | 0.16504 | 0.0 | 2.31 Other | | 0.009683 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58330 ave 58330 max 58330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58330 Ave neighs/atom = 29.165 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.347300007177, Press = 0.352957671958346 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -1698.1325 -1698.1325 -1784.8372 -1784.8372 335.55604 335.55604 136030.71 136030.71 -310.08123 -310.08123 17000 -1701.1689 -1701.1689 -1785.3914 -1785.3914 325.94969 325.94969 135927.7 135927.7 -248.78592 -248.78592 Loop time of 6.80507 on 1 procs for 1000 steps with 2000 atoms Performance: 12.696 ns/day, 1.890 hours/ns, 146.949 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5401 | 6.5401 | 6.5401 | 0.0 | 96.11 Neigh | 0.040524 | 0.040524 | 0.040524 | 0.0 | 0.60 Comm | 0.048733 | 0.048733 | 0.048733 | 0.0 | 0.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16392 | 0.16392 | 0.16392 | 0.0 | 2.41 Other | | 0.0118 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58332 ave 58332 max 58332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58332 Ave neighs/atom = 29.166 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.313558351828, Press = 1.39239061353898 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -1701.1689 -1701.1689 -1785.3914 -1785.3914 325.94969 325.94969 135927.7 135927.7 -248.78592 -248.78592 18000 -1698.548 -1698.548 -1786.8392 -1786.8392 341.69616 341.69616 135593.77 135593.77 74.998851 74.998851 Loop time of 7.11359 on 1 procs for 1000 steps with 2000 atoms Performance: 12.146 ns/day, 1.976 hours/ns, 140.576 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7996 | 6.7996 | 6.7996 | 0.0 | 95.59 Neigh | 0.039124 | 0.039124 | 0.039124 | 0.0 | 0.55 Comm | 0.018871 | 0.018871 | 0.018871 | 0.0 | 0.27 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.24631 | 0.24631 | 0.24631 | 0.0 | 3.46 Other | | 0.009701 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58316 ave 58316 max 58316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58316 Ave neighs/atom = 29.158 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.294760135467, Press = 1.28838156883282 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -1698.548 -1698.548 -1786.8392 -1786.8392 341.69616 341.69616 135593.77 135593.77 74.998851 74.998851 19000 -1701.6422 -1701.6422 -1788.3444 -1788.3444 335.54643 335.54643 135449.42 135449.42 166.53111 166.53111 Loop time of 6.64432 on 1 procs for 1000 steps with 2000 atoms Performance: 13.004 ns/day, 1.846 hours/ns, 150.505 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4113 | 6.4113 | 6.4113 | 0.0 | 96.49 Neigh | 0.039928 | 0.039928 | 0.039928 | 0.0 | 0.60 Comm | 0.018996 | 0.018996 | 0.018996 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1444 | 0.1444 | 0.1444 | 0.0 | 2.17 Other | | 0.02966 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58356 ave 58356 max 58356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58356 Ave neighs/atom = 29.178 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.249154190133, Press = 0.828866834984228 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -1701.6422 -1701.6422 -1788.3444 -1788.3444 335.54643 335.54643 135449.42 135449.42 166.53111 166.53111 20000 -1697.2785 -1697.2785 -1784.3925 -1784.3925 337.14008 337.14008 135684.82 135684.82 23.286294 23.286294 Loop time of 6.46452 on 1 procs for 1000 steps with 2000 atoms Performance: 13.365 ns/day, 1.796 hours/ns, 154.691 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2508 | 6.2508 | 6.2508 | 0.0 | 96.69 Neigh | 0.039545 | 0.039545 | 0.039545 | 0.0 | 0.61 Comm | 0.01 | 0.018743 | 0.018743 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14512 | 0.14512 | 0.14512 | 0.0 | 2.37 Other | | 0.00963 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956 ave 2956 max 2956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58275 ave 58275 max 58275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58275 Ave neighs/atom = 29.1375 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 253.703109934795, Press = -0.197076730751119 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -1742.2445 -1742.2445 -1808.0974 -1808.0974 254.85774 254.85774 135200.41 135200.41 -343.94408 -343.94408 21000 -1741.4819 -1741.4819 -1807.5351 -1807.5351 255.63269 255.63269 134716.55 134716.55 168.79837 168.79837 Loop time of 6.3373 on 1 procs for 1000 steps with 2000 atoms Performance: 13.634 ns/day, 1.760 hours/ns, 157.796 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.129 | 6.129 | 6.129 | 0.0 | 96.71 Neigh | 0.015351 | 0.015351 | 0.015351 | 0.0 | 0.24 Comm | 0.038441 | 0.038441 | 0.038441 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12486 | 0.12486 | 0.12486 | 0.0 | 1.97 Other | | 0.02966 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58266 ave 58266 max 58266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58266 Ave neighs/atom = 29.133 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 253.616417744225, Press = 0.106013977968066 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -1741.4819 -1741.4819 -1807.5351 -1807.5351 255.63269 255.63269 134716.55 134716.55 168.79837 168.79837 22000 -1743.2689 -1743.2689 -1809.1244 -1809.1244 254.86742 254.86742 134991.47 134991.47 -152.44396 -152.44396 Loop time of 6.19484 on 1 procs for 1000 steps with 2000 atoms Performance: 13.947 ns/day, 1.721 hours/ns, 161.425 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9752 | 5.9752 | 5.9752 | 0.0 | 96.45 Neigh | 0.015155 | 0.015155 | 0.015155 | 0.0 | 0.24 Comm | 0.018689 | 0.018689 | 0.018689 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17592 | 0.17592 | 0.17592 | 0.0 | 2.84 Other | | 0.009836 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58269 ave 58269 max 58269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58269 Ave neighs/atom = 29.1345 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 253.484258310249, Press = 0.115803304299103 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -1743.2689 -1743.2689 -1809.1244 -1809.1244 254.86742 254.86742 134991.47 134991.47 -152.44396 -152.44396 23000 -1741.8762 -1741.8762 -1807.1848 -1807.1848 252.75114 252.75114 134822.93 134822.93 75.529818 75.529818 Loop time of 6.16444 on 1 procs for 1000 steps with 2000 atoms Performance: 14.016 ns/day, 1.712 hours/ns, 162.221 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9455 | 5.9455 | 5.9455 | 0.0 | 96.45 Neigh | 0.035379 | 0.035379 | 0.035379 | 0.0 | 0.57 Comm | 0.038547 | 0.038547 | 0.038547 | 0.0 | 0.63 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11533 | 0.11533 | 0.11533 | 0.0 | 1.87 Other | | 0.02967 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58250 ave 58250 max 58250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58250 Ave neighs/atom = 29.125 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 253.371167153639, Press = 0.0884682918042222 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -1741.8762 -1741.8762 -1807.1848 -1807.1848 252.75114 252.75114 134822.93 134822.93 75.529818 75.529818 24000 -1743.1949 -1743.1949 -1808.5144 -1808.5144 252.79341 252.79341 134933 134933 -78.34579 -78.34579 Loop time of 6.22683 on 1 procs for 1000 steps with 2000 atoms Performance: 13.875 ns/day, 1.730 hours/ns, 160.595 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0183 | 6.0183 | 6.0183 | 0.0 | 96.65 Neigh | 0.014862 | 0.014862 | 0.014862 | 0.0 | 0.24 Comm | 0.01866 | 0.01866 | 0.01866 | 0.0 | 0.30 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14516 | 0.14516 | 0.14516 | 0.0 | 2.33 Other | | 0.02986 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58262 ave 58262 max 58262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58262 Ave neighs/atom = 29.131 Neighbor list builds = 7 Dangerous builds = 0 134885.378539864 LAMMPS calculation completed