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 = 5.431 5.431 5.431 Created orthogonal box = (0 0 0) to (54.31 54.31 54.31) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.000793934 secs Reading potential file ./SM_264944083668_000-files/b'library.meam' with DATE: 2012-06-29 Reading potential file ./SM_264944083668_000-files/b'SiC.meam' with DATE: 2007-06-11 Initial system volume: 160191.478803235 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.77 | 15.77 | 15.77 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36736.897 -36736.897 -37040 -37040 293.15 293.15 160191.48 160191.48 2021.0114 2021.0114 1000 -36406.196 -36406.196 -36710.769 -36710.769 294.57135 294.57135 161671.13 161671.13 1071.2184 1071.2184 Loop time of 51.4339 on 1 procs for 1000 steps with 8000 atoms Performance: 1.680 ns/day, 14.287 hours/ns, 19.442 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.665 | 50.665 | 50.665 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078857 | 0.078857 | 0.078857 | 0.0 | 0.15 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.62854 | 0.62854 | 0.62854 | 0.0 | 1.22 Other | | 0.06165 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184000 ave 184000 max 184000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46 Neighbor list builds = 0 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) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36406.196 -36406.196 -36710.769 -36710.769 294.57135 294.57135 161671.13 161671.13 1071.2184 1071.2184 2000 -36437.626 -36437.626 -36737.412 -36737.412 289.94185 289.94185 161676.98 161676.98 426.24455 426.24455 Loop time of 49.9896 on 1 procs for 1000 steps with 8000 atoms Performance: 1.728 ns/day, 13.886 hours/ns, 20.004 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.224 | 49.224 | 49.224 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09829 | 0.09829 | 0.09829 | 0.0 | 0.20 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.60484 | 0.60484 | 0.60484 | 0.0 | 1.21 Other | | 0.06203 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram0 0 Neighs: 174996 ave 174996 max 174996 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349992 ave 349992 max 349992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349992 Ave neighs/atom = 43.749 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 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) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36479.028 -36479.028 -36753.247 -36753.247 265.21443 265.21443 161689.48 161689.48 -208.80605 -208.80605 3000 -36464.501 -36464.501 -36749.211 -36749.211 275.36063 275.36063 161679.72 161679.72 -50.037284 -50.037284 Loop time of 47.5085 on 1 procs for 1000 steps with 8000 atoms Performance: 1.819 ns/day, 13.197 hours/ns, 21.049 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.616 | 46.616 | 46.616 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11652 | 0.11652 | 0.11652 | 0.0 | 0.25 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.69578 | 0.69578 | 0.69578 | 0.0 | 1.46 Other | | 0.08051 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175495 ave 175495 max 175495 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350990 ave 350990 max 350990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350990 Ave neighs/atom = 43.8738 Neighbor list builds = 0 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) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36464.501 -36464.501 -36749.211 -36749.211 275.36063 275.36063 161679.72 161679.72 -50.037284 -50.037284 4000 -36471.287 -36471.287 -36750.969 -36750.969 270.49736 270.49736 161608.65 161608.65 254.51116 254.51116 Loop time of 47.7578 on 1 procs for 1000 steps with 8000 atoms Performance: 1.809 ns/day, 13.266 hours/ns, 20.939 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.858 | 46.858 | 46.858 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096246 | 0.096246 | 0.096246 | 0.0 | 0.20 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.74415 | 0.74415 | 0.74415 | 0.0 | 1.56 Other | | 0.05977 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175356 ave 175356 max 175356 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350712 ave 350712 max 350712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350712 Ave neighs/atom = 43.839 Neighbor list builds = 0 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) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36471.287 -36471.287 -36750.969 -36750.969 270.49736 270.49736 161608.65 161608.65 254.51116 254.51116 5000 -36471.945 -36471.945 -36749.671 -367490.19 264.39873 264.39873 5000 -36429.812 -36429.812 -36727.237 -36727.237 287.65854 287.65854 161695.52 161695.52 380.94174 380.94174 Loop time of 53.211 on 1 procs for 1000 steps with 8000 atoms Performance: 1.624 ns/day, 14.781 hours/ns, 18.793 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.394 | 52.394 | 52.394 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11565 | 0.11565 | 0.11565 | 0.0 | 0.22 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.62233 | 0.62233 | 0.62233 | 0.0 | 1.17 Other | | 0.07907 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174767 ave 174767 max 174767 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349534 ave 349534 max 349534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349534 Ave neighs/atom = 43.6917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.448679514234, Press = 16.9159312953485 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36429.812 -36429.812 -36727.237 -36727.237 287.65854 287.65854 161695.52 161695.52 380.94174 380.94174 6000 -36424.955 -36424.955 -36733.418 -36733.418 298.33426 298.33426 161646.47 161646.47 681.10307 681.10307 Loop time of 51.7947 on 1 procs for 1000 steps with 8000 atoms Performance: 1.668 ns/day, 14.387 hours/ns, 19.307 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.897 | 50.897 | 50.897 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11441 | 0.11441 | 0.11441 | 0.0 | 0.22 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.70467 | 0.70467 | 0.70467 | 0.0 | 1.36 Other | | 0.07856 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174750 ave 174750 max 174750 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349500 ave 349500 max 349500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349500 Ave neighs/atom = 43.6875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.706346588485, Press = 9.84507990822927 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36424.955 -36424.955 -36733.418 -36733.418 298.33426 298.33426 161646.47 161646.47 681.10307 681.10307 7000 -36432.781 -36432.781 -36733.321 -36733.321 290.67097 290.67097 161575.72 161575.72 1011.4857 1011.4857 Loop time of 49.7528 on 1 procs for 1000 steps with 8000 atoms Performance: 1.737 ns/day, 13.820 hours/ns, 20.099 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49 | 49 | 49 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055416 | 0.055416 | 0.055416 | 0.0 | 0.11 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.61791 | 0.61791 | 0.61791 | 0.0 | 1.24 Other | | 0.07948 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174880 ave 174880 max 174880 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349760 ave 349760 max 349760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349760 Ave neighs/atom = 43.72 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.053316026711, Press = 9.140370807826 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36432.781 -36432.781 -36733.321 -36733.321 290.67097 290.67097 161575.72 161575.72 1011.4857 1011.4857 8000 -36424.298 -36424.298 -36726.286 -36726.286 292.07233 292.07233 161651.9 161651.9 682.36523 682.36523 Loop time of 51.9458 on 1 procs for 1000 steps with 8000 atoms Performance: 1.663 ns/day, 14.429 hours/ns, 19.251 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.1 | 51.1 | 51.1 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095461 | 0.095461 | 0.095461 | 0.0 | 0.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.65101 | 0.65101 | 0.65101 | 0.0 | 1.25 Other | | 0.09969 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175108 ave 175108 max 175108 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350216 ave 350216 max 350216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350216 Ave neighs/atom = 43.777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.047663310201, Press = 4.24353341373024 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36424.298 -36424.298 -36726.286 -36726.286 292.07233 292.07233 161651.9 161651.9 682.36523 682.36523 9000 -36432.517 -36432.517 -36739.26 -36739.26 296.66988 296.66988 161682.68 161682.68 270.62973 270.62973 Loop time of 52.6896 on 1 procs for 1000 steps with 8000 atoms Performance: 1.640 ns/day, 14.636 hours/ns, 18.979 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.813 | 51.813 | 51.813 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075267 | 0.075267 | 0.075267 | 0.0 | 0.14 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.6618 | 0.6618 | 0.6618 | 0.0 | 1.26 Other | | 0.1391 | | | 0.26 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174563 ave 174563 max 174563 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349126 ave 349126 max 349126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349126 Ave neighs/atom = 43.6407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.077634230929, Press = 2.14181346103632 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36432.517 -36432.517 -36739.26 -36739.26 296.66988 296.66988 161682.68 161682.68 270.62973 270.62973 10000 -36426.909 -36426.909 -36731.626 -36731.626 294.71157 294.71157 161715.01 161715.01 284.48934 284.48934 Loop time of 48.7029 on 1 procs for 1000 steps with 8000 atoms Performance: 1.774 ns/day, 13.529 hours/ns, 20.533 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.962 | 47.962 | 47.962 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1359 | 0.1359 | 0.1359 | 0.0 | 0.28 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.54669 | 0.54669 | 0.54669 | 0.0 | 1.12 Other | | 0.05858 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174966 ave 174966 max 174966 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349932 ave 349932 max 349932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349932 Ave neighs/atom = 43.7415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.124831869926, Press = 1.24820306724354 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36426.909 -36426.909 -36731.626 -36731.626 294.71157 294.71157 161715.01 161715.01 284.48934 284.48934 11000 -36421.824 -36421.824 -36725.811 -36725.811 294.00536 294.00536 161743.5 161743.5 172.68629 172.68629 Loop time of 48.1702 on 1 procs for 1000 steps with 8000 atoms Performance: 1.794 ns/day, 13.381 hours/ns, 20.760 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.449 | 47.449 | 47.449 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13114 | 0.13114 | 0.13114 | 0.0 | 0.27 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.53063 | 0.53063 | 0.53063 | 0.0 | 1.10 Other | | 0.0599 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174707 ave 174707 max 174707 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349414 ave 349414 max 349414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349414 Ave neighs/atom = 43.6767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.15775006594, Press = 1.42750339288225 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36421.824 -36421.824 -36725.811 -36725.811 294.00536 294.00536 161743.5 161743.5 172.68629 172.68629 12000 -36431.252 -36431.252 -36735.692 -36735.692 294.4429 294.4429 161707.12 161707.12 176.0698 176.0698 Loop time of 45.8032 on 1 procs for 1000 steps with 8000 atoms Performance: 1.886 ns/day, 12.723 hours/ns, 21.833 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.042 | 45.042 | 45.042 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075226 | 0.075226 | 0.075226 | 0.0 | 0.16 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.60684 | 0.60684 | 0.60684 | 0.0 | 1.32 Other | | 0.07919 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174527 ave 174527 max 174527 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349054 ave 349054 max 349054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349054 Ave neighs/atom = 43.6317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.283794982332, Press = 2.57473502345148 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36431.252 -36431.252 -36735.692 -36735.692 294.4429 294.4429 161707.12 161707.12 176.0698 176.0698 13000 -36433.48 -36433.48 -36729.873 -36729.873 286.6607 286.6607 161692.96 161692.96 311.37103 311.37103 Loop time of 44.6498 on 1 procs for 1000 steps with 8000 atoms Performance: 1.935 ns/day, 12.403 hours/ns, 22.397 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.013 | 44.013 | 44.013 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096414 | 0.096414 | 0.096414 | 0.0 | 0.22 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.4608 | 0.4608 | 0.4608 | 0.0 | 1.03 Other | | 0.07929 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174885 ave 174885 max 174885 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349770 ave 349770 max 349770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349770 Ave neighs/atom = 43.7212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.255228454785, Press = 3.21760551174889 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36433.48 -36433.48 -36729.873 -36729.873 286.6607 286.6607 161692.96 161692.96 311.37103 311.37103 14000 -36428.63 -36428.63 -36728.125 -36728.125 289.66047 289.66047 161730.47 161730.47 144.48972 144.48972 Loop time of 48.494 on 1 procs for 1000 steps with 8000 atoms Performance: 1.782 ns/day, 13.471 hours/ns, 20.621 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.624 | 47.624 | 47.624 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076575 | 0.076575 | 0.076575 | 0.0 | 0.16 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.69285 | 0.69285 | 0.69285 | 0.0 | 1.43 Other | | 0.1001 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174683 ave 174683 max 174683 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349366 ave 349366 max 349366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349366 Ave neighs/atom = 43.6707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.067592975003, Press = 2.2213726051398 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36428.63 -36428.63 -36728.125 -36728.125 289.66047 289.66047 161730.47 161730.47 144.48972 144.48972 15000 -36428.471 -36428.471 -36730.516 -36730.516 292.12732 292.12732 161756.69 161756.69 39.109773 39.109773 Loop time of 37.7798 on 1 procs for 1000 steps with 8000 atoms Performance: 2.287 ns/day, 10.494 hours/ns, 26.469 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.985 | 36.985 | 36.985 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1246 | 0.1246 | 0.1246 | 0.0 | 0.33 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.61147 | 0.61147 | 0.61147 | 0.0 | 1.62 Other | | 0.05891 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174533 ave 174533 max 174533 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349066 ave 349066 max 349066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349066 Ave neighs/atom = 43.6332 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.033722833782, Press = 1.01256570935206 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36428.471 -36428.471 -36730.516 -36730.516 292.12732 292.12732 161756.69 161756.69 39.109773 39.109773 16000 -36437.779 -36437.779 -36732.729 -36732.729 285.26523 285.26523 161731.34 161731.34 37.092821 37.092821 Loop time of 37.915 on 1 procs for 1000 steps with 8000 atoms Performance: 2.279 ns/day, 10.532 hours/ns, 26.375 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.335 | 37.335 | 37.335 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055141 | 0.055141 | 0.055141 | 0.0 | 0.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.46513 | 0.46513 | 0.46513 | 0.0 | 1.23 Other | | 0.05931 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174547 ave 174547 max 174547 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349094 ave 349094 max 349094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349094 Ave neighs/atom = 43.6367 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.960162106772, Press = 0.703141529191535 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36437.779 -36437.779 -36732.729 -36732.729 285.26523 285.26523 161731.34 161731.34 37.092821 37.092821 17000 -36428.83 -36428.83 -36735.663 -36735.663 296.75705 296.75705 161743.07 161743.07 37.144598 37.144598 Loop time of 35.7266 on 1 procs for 1000 steps with 8000 atoms Performance: 2.418 ns/day, 9.924 hours/ns, 27.990 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.208 | 35.208 | 35.208 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053817 | 0.053817 | 0.053817 | 0.0 | 0.15 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.40665 | 0.40665 | 0.40665 | 0.0 | 1.14 Other | | 0.05825 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174688 ave 174688 max 174688 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349376 ave 349376 max 349376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349376 Ave neighs/atom = 43.672 Neighbor list builds = 0 Dangerous builds = 0 161754.119471646 LAMMPS calculation completed