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 = 5.40273 5.40273 5.40273 Created orthogonal box = (0 0 0) to (54.0273 54.0273 54.0273) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.000764847 secs Initial system volume: 157703.30026003 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 = 8.19615 ghost atom cutoff = 8.19615 binsize = 4.09807, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, 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) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36721.989 -36721.989 -37025.092 -37025.092 293.15 293.15 157703.3 157703.3 2052.9135 2052.9135 1000 -36387.535 -36387.535 -36710.795 -36710.795 312.64504 312.64504 158347.96 158347.96 -388.42046 -388.42046 Loop time of 46.3434 on 1 procs for 1000 steps with 8000 atoms Performance: 1.864 ns/day, 12.873 hours/ns, 21.578 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.64 | 45.64 | 45.64 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11854 | 0.11854 | 0.11854 | 0.0 | 0.26 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.54394 | 0.54394 | 0.54394 | 0.0 | 1.17 Other | | 0.0405 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 488000 ave 488000 max 488000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488000 Ave neighs/atom = 61 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) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36387.535 -36387.535 -36710.795 -36710.795 312.64504 312.64504 158347.96 158347.96 -388.42046 -388.42046 2000 -36423.367 -36423.367 -36705.84 -36705.84 273.1968 273.1968 158372.28 158372.28 -643.77284 -643.77284 Loop time of 47.1688 on 1 procs for 1000 steps with 8000 atoms Performance: 1.832 ns/day, 13.102 hours/ns, 21.200 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.467 | 46.467 | 46.467 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099201 | 0.099201 | 0.099201 | 0.0 | 0.21 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.54118 | 0.54118 | 0.54118 | 0.0 | 1.15 Other | | 0.0617 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10314 ave 10314 max 10314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485301 ave 485301 max 485301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485301 Ave neighs/atom = 60.6626 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) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36423.367 -36423.367 -36705.84 -36705.84 273.1968 273.1968 158372.28 158372.28 -643.77284 -643.77284 3000 -36404.457 -36404.457 -36710.935 -36710.935 296.41398 296.41398 158253.08 158253.08 227.38095 227.38095 Loop time of 42.9178 on 1 procs for 1000 steps with 8000 atoms Performance: 2.013 ns/day, 11.922 hours/ns, 23.300 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.237 | 42.237 | 42.237 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11802 | 0.11802 | 0.11802 | 0.0 | 0.27 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.50218 | 0.50218 | 0.50218 | 0.0 | 1.17 Other | | 0.06084 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10295 ave 10295 max 10295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485174 ave 485174 max 485174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485174 Ave neighs/atom = 60.6467 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) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36404.457 -36404.457 -36710.935 -36710.935 296.41398 296.41398 158253.08 158253.08 227.38095 227.38095 4000 -36412.782 -36412.782 -36718.951 -36718.951 296.1157 296.1157 158292.38 158292.38 -69.645383 -69.645383 Loop time of 42.1138 on 1 procs for 1000 steps with 8000 atoms Performance: 2.052 ns/day, 11.698 hours/ns, 23.745 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.486 | 41.486 | 41.486 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096143 | 0.096143 | 0.096143 | 0.0 | 0.23 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.49139 | 0.49139 | 0.49139 | 0.0 | 1.17 Other | | 0.03972 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10377 ave 10377 max 10377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485576 ave 485576 max 485576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485576 Ave neighs/atom = 60.697 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) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36412.782 -36412.782 -36718.951 -36718.951 296.1157 296.1157 158292.38 158292.38 -69.645383 -69.645383 5000 -36412.357 -36412.357 -36718.732 -36718.732 296.31465 296.31465 158303.92 158303.92 -139.82252 -139.82252 Loop time of 42.308 on 1 procs for 1000 steps with 8000 atoms Performance: 2.042 ns/day, 11.752 hours/ns, 23.636 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.591 | 41.591 | 41.591 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18297 | 0.18297 | 0.18297 | 0.0 | 0.43 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.45123 | 0.45123 | 0.45123 | 0.0 | 1.07 Other | | 0.08234 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10341 ave 10341 max 10341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485519 ave 485519 max 485519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485519 Ave neighs/atom = 60.6899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.204571545869, Press = 325.694492525081 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36412.357 -36412.357 -36718.732 -36718.732 296.31465 296.31465 158303.92 158303.92 -139.82252 -139.82252 6000 -36410.294 -36410.294 -36710.771 -36710.771 290.61014 290.61014 158291.82 158291.82 -74.406229 -74.406229 Loop time of 41.0226 on 1 procs for 1000 steps with 8000 atoms Performance: 2.106 ns/day, 11.395 hours/ns, 24.377 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.349 | 40.349 | 40.349 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10034 | 0.10034 | 0.10034 | 0.0 | 0.24 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.51107 | 0.51107 | 0.51107 | 0.0 | 1.25 Other | | 0.0618 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10357 ave 10357 max 10357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485506 ave 485506 max 485506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485506 Ave neighs/atom = 60.6882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.02045747913, Press = 7.1994494753189 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36410.294 -36410.294 -36710.771 -36710.771 290.61014 290.61014 158291.82 158291.82 -74.406229 -74.406229 7000 -36411.868 -36411.868 -36719.448 -36719.448 297.48008 297.48008 158363.25 158363.25 -467.9736 -467.9736 Loop time of 40.4222 on 1 procs for 1000 steps with 8000 atoms Performance: 2.137 ns/day, 11.228 hours/ns, 24.739 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.729 | 39.729 | 39.729 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10158 | 0.10158 | 0.10158 | 0.0 | 0.25 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.53091 | 0.53091 | 0.53091 | 0.0 | 1.31 Other | | 0.06114 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10318 ave 10318 max 10318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485083 ave 485083 max 485083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485083 Ave neighs/atom = 60.6354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.163552359357, Press = 9.03037759513176 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36411.868 -36411.868 -36719.448 -36719.448 297.48008 297.48008 158363.25 158363.25 -467.9736 -467.9736 8000 -36408.688 -36408.688 -36716.272 -36716.272 297.48403 297.48403 158259.07 158259.07 199.54079 199.54079 Loop time of 40.8871 on 1 procs for 1000 steps with 8000 atoms Performance: 2.113 ns/day, 11.358 hours/ns, 24.458 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.238 | 40.238 | 40.238 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11892 | 0.11892 | 0.11892 | 0.0 | 0.29 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.44802 | 0.44802 | 0.44802 | 0.0 | 1.10 Other | | 0.0818 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10304 ave 10304 max 10304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485631 ave 485631 max 485631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485631 Ave neighs/atom = 60.7039 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.002902171938, Press = 10.8185568656215 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36408.688 -36408.688 -36716.272 -36716.272 297.48403 297.48403 158259.07 158259.07 199.54079 199.54079 9000 -36414.835 -36414.835 -36717.153 -36717.153 292.39017 292.39017 158210.08 158210.08 517.3083 517.3083 Loop time of 39.2329 on 1 procs for 1000 steps with 8000 atoms Performance: 2.202 ns/day, 10.898 hours/ns, 25.489 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.544 | 38.544 | 38.544 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099015 | 0.099015 | 0.099015 | 0.0 | 0.25 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.50839 | 0.50839 | 0.50839 | 0.0 | 1.30 Other | | 0.08163 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10307 ave 10307 max 10307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485464 ave 485464 max 485464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485464 Ave neighs/atom = 60.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.112235841615, Press = 0.697992141279084 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36414.835 -36414.835 -36717.153 -36717.153 292.39017 292.39017 158210.08 158210.08 517.3083 517.3083 10000 -36406.864 -36406.864 -36712.983 -36712.983 296.06726 296.06726 158431.74 158431.74 -1121.2495 -1121.2495 Loop time of 42.6935 on 1 procs for 1000 steps with 8000 atoms Performance: 2.024 ns/day, 11.859 hours/ns, 23.423 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.007 | 42.007 | 42.007 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13797 | 0.13797 | 0.13797 | 0.0 | 0.32 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.48806 | 0.48806 | 0.48806 | 0.0 | 1.14 Other | | 0.06085 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10318 ave 10318 max 10318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485621 ave 485621 max 485621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485621 Ave neighs/atom = 60.7026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.135542304904, Press = 2.08397306964126 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36406.864 -36406.864 -36712.983 -36712.983 296.06726 296.06726 158431.74 158431.74 -1121.2495 -1121.2495 11000 -36409.656 -36409.656 -36713.194 -36713.194 293.57071 293.57071 158259.86 158259.86 199.14809 199.14809 Loop time of 43.4865 on 1 procs for 1000 steps with 8000 atoms Performance: 1.987 ns/day, 12.080 hours/ns, 22.996 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.815 | 42.815 | 42.815 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13638 | 0.13638 | 0.13638 | 0.0 | 0.31 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.45303 | 0.45303 | 0.45303 | 0.0 | 1.04 Other | | 0.08231 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10275 ave 10275 max 10275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485091 ave 485091 max 485091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485091 Ave neighs/atom = 60.6364 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.147526411178, Press = 8.00248304792055 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36409.656 -36409.656 -36713.194 -36713.194 293.57071 293.57071 158259.86 158259.86 199.14809 199.14809 12000 -36413.843 -36413.843 -36712.956 -36712.956 289.29055 289.29055 158209.94 158209.94 521.84988 521.84988 Loop time of 40.1691 on 1 procs for 1000 steps with 8000 atoms Performance: 2.151 ns/day, 11.158 hours/ns, 24.895 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.494 | 39.494 | 39.494 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14274 | 0.14274 | 0.14274 | 0.0 | 0.36 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.49086 | 0.49086 | 0.49086 | 0.0 | 1.22 Other | | 0.04142 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10322 ave 10322 max 10322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485474 ave 485474 max 485474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485474 Ave neighs/atom = 60.6842 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.345378015001, Press = 0.939266316893539 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36413.843 -36413.843 -36712.956 -36712.956 289.29055 289.29055 158209.94 158209.94 521.84988 521.84988 13000 -36412.243 -36412.243 -36712.973 -36712.973 290.85502 290.85502 158366.55 158366.55 -600.22662 -600.22662 Loop time of 38.6098 on 1 procs for 1000 steps with 8000 atoms Performance: 2.238 ns/day, 10.725 hours/ns, 25.900 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.935 | 37.935 | 37.935 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11054 | 0.11054 | 0.11054 | 0.0 | 0.29 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.48168 | 0.48168 | 0.48168 | 0.0 | 1.25 Other | | 0.08214 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10361 ave 10361 max 10361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485448 ave 485448 max 485448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485448 Ave neighs/atom = 60.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.363347544466, Press = 1.971070119367 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36412.243 -36412.243 -36712.973 -36712.973 290.85502 290.85502 158366.55 158366.55 -600.22662 -600.22662 14000 -36414.983 -36414.983 -36718.7 -36718.7 293.7437 293.7437 158198.31 158198.31 660.07582 660.07582 Loop time of 39.3466 on 1 procs for 1000 steps with 8000 atoms Performance: 2.196 ns/day, 10.930 hours/ns, 25.415 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.692 | 38.692 | 38.692 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11995 | 0.11995 | 0.11995 | 0.0 | 0.30 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.49221 | 0.49221 | 0.49221 | 0.0 | 1.25 Other | | 0.04223 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10324 ave 10324 max 10324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485270 ave 485270 max 485270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485270 Ave neighs/atom = 60.6587 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.166402762284, Press = 3.5033316850238 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36414.983 -36414.983 -36718.7 -36718.7 293.7437 293.7437 158198.31 158198.31 660.07582 660.07582 15000 -36410.216 -36410.216 -36715.152 -36715.152 294.92334 294.92334 158313.2 158313.2 -188.69489 -188.69489 Loop time of 36.4417 on 1 procs for 1000 steps with 8000 atoms Performance: 2.371 ns/day, 10.123 hours/ns, 27.441 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.798 | 35.798 | 35.798 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15028 | 0.15028 | 0.15028 | 0.0 | 0.41 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.45137 | 0.45137 | 0.45137 | 0.0 | 1.24 Other | | 0.04252 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10385 ave 10385 max 10385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485679 ave 485679 max 485679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485679 Ave neighs/atom = 60.7099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.142685349485, Press = 0.303033529351584 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36410.216 -36410.216 -36715.152 -36715.152 294.92334 294.92334 158313.2 158313.2 -188.69489 -188.69489 16000 -36410.903 -36410.903 -36714.709 -36714.709 293.83015 293.83015 158286.24 158286.24 3.2297328 3.2297328 Loop time of 38.6333 on 1 procs for 1000 steps with 8000 atoms Performance: 2.236 ns/day, 10.731 hours/ns, 25.884 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.9 | 37.9 | 37.9 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15698 | 0.15698 | 0.15698 | 0.0 | 0.41 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.51337 | 0.51337 | 0.51337 | 0.0 | 1.33 Other | | 0.0624 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10297 ave 10297 max 10297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485381 ave 485381 max 485381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485381 Ave neighs/atom = 60.6726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.137832056379, Press = 3.57916944517998 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36410.903 -36410.903 -36714.709 -36714.709 293.83015 293.83015 158286.24 158286.24 3.2297328 3.2297328 17000 -36409.501 -36409.501 -36712.567 -36712.567 293.11403 293.11403 158199.61 158199.61 673.57293 673.57293 Loop time of 38.0432 on 1 procs for 1000 steps with 8000 atoms Performance: 2.271 ns/day, 10.568 hours/ns, 26.286 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.407 | 37.407 | 37.407 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1202 | 0.1202 | 0.1202 | 0.0 | 0.32 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.47302 | 0.47302 | 0.47302 | 0.0 | 1.24 Other | | 0.04262 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10356 ave 10356 max 10356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485279 ave 485279 max 485279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485279 Ave neighs/atom = 60.6599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.131776625692, Press = -1.10185519902866 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEngv_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36449.045 -36449.045 -36736.943 -36736.943 278.44423 278.44423 158210.76 158210.76 283.60598 283.60598 18000 -36453.564 -36453.564 -36734.04 -36734.04 271.26633 271.26633 158191.65 158191.65 312.92314 312.92314 Loop time of 39.0383 on 1 procs for 1000 steps with 8000 atoms Performance: 2.213 ns/day, 10.844 hours/ns, 25.616 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.364 | 38.364 | 38.364 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11438 | 0.11438 | 0.11438 | 0.0 | 0.29 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.49617 | 0.49617 | 0.49617 | 0.0 | 1.27 Other | | 0.06322 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10352 ave 10352 max 10352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485936 ave 485936 max 485936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485936 Ave neighs/atom = 60.742 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.320064384671, Press = 1.89565789989364 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36453.564 -36453.564 -36734.04 -36734.04 271.26633 271.26633 158191.65 158191.65 312.92314 312.92314 19000 -36453.061 -36453.061 -36738.787 -36738.787 276.34327 276.34327 158215.12 158215.12 245.26903 245.26903 Loop time of 35.9368 on 1 procs for 1000 steps with 8000 atoms Performance: 2.404 ns/day, 9.982 hours/ns, 27.827 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.318 | 35.318 | 35.318 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10232 | 0.10232 | 0.10232 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47305 | 0.47305 | 0.47305 | 0.0 | 1.32 Other | | 0.04377 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10333 ave 10333 max 10333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485769 ave 485769 max 485769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485769 Ave neighs/atom = 60.7211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.396038564108, Press = 1.50017909849568 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36453.061 -36453.061 -36738.787 -36738.787 276.34327 276.34327 158215.12 158215.12 245.26903 245.26903 20000 -36444.595 -36444.595 -36732.37 -36732.37 278.32514 278.32514 158275.84 158275.84 -213.69434 -213.69434 Loop time of 41.7603 on 1 procs for 1000 steps with 8000 atoms Performance: 2.069 ns/day, 11.600 hours/ns, 23.946 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.111 | 41.111 | 41.111 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11169 | 0.11169 | 0.11169 | 0.0 | 0.28 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.4553 | 0.4553 | 0.4553 | 0.0 | 1.16 Other | | 0.04254 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10374 ave 10374 max 10374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485461 ave 485461 max 485461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485461 Ave neighs/atom = 60.6826 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.091698449839, Press = 0.504846992127589 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36413.535 -36413.535 -36715.749 -36715.749 292.29029 292.29029 158305.15 158305.15 -114.21239 -114.21239 21000 -36412.158 -36412.158 -36712.004 -36712.004 289.99995 289.99995 158285.32 158285.32 33.309849 33.309849 Loop time of 39.4808 on 1 procs for 1000 steps with 8000 atoms Performance: 2.188 ns/day, 10.967 hours/ns, 25.329 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.86 | 38.86 | 38.86 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082127 | 0.082127 | 0.082127 | 0.0 | 0.21 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.45534 | 0.45534 | 0.45534 | 0.0 | 1.15 Other | | 0.08294 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10327 ave 10327 max 10327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485411 ave 485411 max 485411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485411 Ave neighs/atom = 60.6764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.101063034352, Press = 1.42255768758044 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36412.158 -36412.158 -36712.004 -36712.004 289.99995 289.99995 158285.32 158285.32 33.309849 33.309849 22000 -36411.565 -36411.565 -36714.889 -36714.889 293.36413 293.36413 158293.09 158293.09 34.699237 34.699237 Loop time of 48.3758 on 1 procs for 1000 steps with 8000 atoms Performance: 1.786 ns/day, 13.438 hours/ns, 20.672 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.529 | 47.529 | 47.529 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13765 | 0.13765 | 0.13765 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.66889 | 0.66889 | 0.66889 | 0.0 | 1.38 Other | | 0.04066 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10321 ave 10321 max 10321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485272 ave 485272 max 485272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485272 Ave neighs/atom = 60.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.069162961435, Press = 1.10941881101861 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal Po v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36451.175 -36451.175 -36733.689 -36733.689 273.23711 273.23711 158321 158321 -567.00992 -567.00992 23000 -36457.618 -36457.618 -36739.363 -36739.363 272.49295 272.49295 158271.15 158271.15 -265.16382 -265.16382 Loop time of 52.5297 on 1 procs for 1000 steps with 8000 atoms Performance: 1.645 ns/day, 14.592 hours/ns, 19.037 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.6 | 51.6 | 51.6 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21597 | 0.21597 | 0.21597 | 0.0 | 0.41 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.65416 | 0.65416 | 0.65416 | 0.0 | 1.25 Other | | 0.05965 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10294 ave 10294 max 10294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485646 ave 485646 max 485646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485646 Ave neighs/atom = 60.7058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.402324933938, Press = 2.00515839664464 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36457.618 -36457.618 -36739.363 -36739.363 272.49295 272.49295 158271.15 158271.15 -265.16382 -265.16382 24000 -36454.713 -36454.713 -36733.126 -36733.126 269.27108 269.27108 158221.36 158221.36 196.59789 196.59789 Loop time of 54.5555 on 1 procs for 1000 steps with 8000 atoms Performance: 1.584 ns/day, 15.154 hours/ns, 18.330 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.648 | 53.648 | 53.648 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13852 | 0.13852 | 0.13852 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.70772 | 0.70772 | 0.70772 | 0.0 | 1.30 Other | | 0.06138 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10320 ave 10320 max 10320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485763 ave 485763 max 485763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485763 Ave neighs/atom = 60.7204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.370950257951, Press = 1.54329794507444 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36454.713 -36454.713 -36733.126 -36733.126 269.27108 269.27108 158221.36 158221.36 196.59789 196.59789 25000 -36447.638 -36447.638 -36730.925 -36730.925 273.98449 273.98449 158248.75 158248.75 13.070786 13.070786 Loop time of 54.7083 on 1 procs for 1000 steps with 8000 atoms Performance: 1.579 ns/day, 15.197 hours/ns, 18.279 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 | 53.897 | 53.897 | 53.897 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19664 | 0.19664 | 0.19664 | 0.0 | 0.36 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.49489 | 0.49489 | 0.49489 | 0.0 | 0.90 Other | | 0.1194 | | | 0.22 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10378 ave 10378 max 10378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485809 ave 485809 max 485809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485809 Ave neighs/atom = 60.7261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.360647785592, Press = 1.21587761113444 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36447.638 -36447.638 -36730.925 -36730.925 273.98449 273.98449 158248.75 158248.75 13.070786 13.070786 26000 -36455.066 -36455.066 -36734.549 -36734.549 270.3056 270.3056 158233.89 158233.89 102.60615 102.60615 Loop time of 54.6631 on 1 procs for 1000 steps with 8000 atoms Performance: 1.581 ns/day, 15.184 hours/ns, 18.294 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 | 53.901 | 53.901 | 53.901 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13642 | 0.13642 | 0.13642 | 0.0 | 0.25 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.5663 | 0.5663 | 0.5663 | 0.0 | 1.04 Other | | 0.05978 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10355 ave 10355 max 10355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485713 ave 485713 max 485713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485713 Ave neighs/atom = 60.7141 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.412311989617, Press = 1.48947500456537 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36455.066 -36455.066 -36734.549 -36734.549 270.3056 270.3056 158233.89 158233.89 102.60615 102.60615 27000 -36448.249 -36448.249 -36727.118 -36727.118 269.71108 269.71108 158161.48 158161.48 670.61663 670.61663 Loop time of 49.1335 on 1 procs for 1000 steps with 8000 atoms Performance: 1.758 ns/day, 13.648 hours/ns, 20.353 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.219 | 48.219 | 48.219 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15739 | 0.15739 | 0.15739 | 0.0 | 0.32 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.67687 | 0.67687 | 0.67687 | 0.0 | 1.38 Other | | 0.08036 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10359 ave 10359 max 10359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485948 ave 485948 max 485948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485948 Ave neighs/atom = 60.7435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.438408420744, Press = 1.3630601188697 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36448.249 -36448.249 -36727.118 -36727.118 269.71108 269.71108 158161.48 158161.48 670.61663 670.61663 28000 -36455.589 -36455.589 -36737.077 -36737.077 272.24563 272.24563 158159.47 158159.47 629.52199 629.52199 Loop time of 47.5272 on 1 procs for 1000 steps with 8000 atoms Performance: 1.818 ns/day, 13.202 hours/ns, 21.041 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.77 | 46.77 | 46.77 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13657 | 0.13657 | 0.13657 | 0.0 | 0.29 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.51909 | 0.51909 | 0.51909 | 0.0 | 1.09 Other | | 0.1012 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10371 ave 10371 max 10371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485630 ave 485630 max 485630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485630 Ave neighs/atom = 60.7037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.445068058247, Press = 0.628998744048512 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36455.589 -36455.589 -36737.077 -36737.077 272.24563 272.24563 158159.47 158159.47 629.52199 629.52199 29000 -36453.83 -36453.83 -36737.081 -36737.081 273.95028 273.95028 158198.99 158198.99 334.7122 334.7122 Loop time of 46.7254 on 1 procs for 1000 steps with 8000 atoms Performance: 1.849 ns/day, 12.979 hours/ns, 21.402 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.062 | 46.062 | 46.062 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11746 | 0.11746 | 0.11746 | 0.0 | 0.25 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.48614 | 0.48614 | 0.48614 | 0.0 | 1.04 Other | | 0.05998 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10410 ave 10410 max 10410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486040 ave 486040 max 486040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486040 Ave neighs/atom = 60.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.450865735264, Press = 0.193783249814361 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36453.83 -36453.83 -36737.081 -36737.081 273.95028 273.95028 158198.99 158198.99 334.7122 334.7122 30000 -36449.422 -36449.422 -36736.19 -36736.19 277.35111 277.35111 158303.28 158303.28 -391.39892 -391.39892 Loop time of 49.702 on 1 procs for 1000 steps with 8000 atoms Performance: 1.738 ns/day, 13.806 hours/ns, 20.120 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.854 | 48.854 | 48.854 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15859 | 0.15859 | 0.15859 0.17567 | 0.0 | 0.33 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.57354 | 0.57354 | 0.57354 | 0.0 | 1.09 Other | | 0.03979 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10335 ave 10335 max 10335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485598 ave 485598 max 485598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485598 Ave neighs/atom = 60.6998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.037250470094, Press = 0.538546101747104 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36406.389 -36406.389 -36712.266 -36712.266 295.83301 295.83301 158376.99 158376.99 -629.45008 -629.45008 31000 -36414.03 -36414.03 -36719.26 -36719.26 295.20655 295.20655 158182.53 158182.53 766.5757 766.5757 Loop time of 49.1374 on 1 procs for 1000 steps with 8000 atoms Performance: 1.758 ns/day, 13.649 hours/ns, 20.351 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.343 | 48.343 | 48.343 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11613 | 0.11613 | 0.11613 | 0.0 | 0.24 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.6187 | 0.6187 | 0.6187 | 0.0 | 1.26 Other | | 0.05961 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10325 ave 10325 max 10325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485287 ave 485287 max 485287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485287 Ave neighs/atom = 60.6609 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.046885601201, Press = 1.3585253753364 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36414.03 -36414.03 -36719.26 -36719.26 295.20655 295.20655 158182.53 158182.53 766.5757 766.5757 32000 -36403.842 -36403.842 -36711.005 -36711.005 297.07606 297.07606 158317.05 158317.05 -171.43401 -171.43401 Loop time of 57.5906 on 1 procs for 1000 steps with 8000 atoms Performance: 1.500 ns/day, 15.997 hours/ns, 17.364 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.577 | 56.577 | 56.577 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25962 | 0.25962 | 0.25962 | 0.0 | 0.45 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.68251 | 0.68251 | 0.68251 | 0.0 | 1.19 Other | | 0.0717 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10327 ave 10327 max 10327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485614 ave 485614 max 485614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485614 Ave neighs/atom = 60.7017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.072443498181, Press = -0.342828092693538 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36403.842 -36403.842 -36711.005 -36711.005 297.07606 297.07606 158317.05 158317.05 -171.43401 -171.43401 33000 -36411.605 -36411.605 -36715.941 -36715.941 294.34203 294.34203 158384.85 158384.85 -756.40674 -756.40674 Loop time of 60.1461 on 1 procs for 1000 steps with 8000 atoms Performance: 1.437 ns/day, 16.707 hours/ns, 16.626 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.238 | 59.238 | 59.238 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28241 | 0.28241 | 0.28241 | 0.0 | 0.47 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.56349 | 0.56349 | 0.56349 | 0.0 | 0.94 Other | | 0.06211 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10333 ave 10333 max 10333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485328 ave 485328 max 485328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485328 Ave neighs/atom = 60.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.121106355304, Press = 1.01512572432438 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36411.605 -36411.605 -36715.941 -36715.941 294.34203 294.34203 158384.85 158384.85 -756.40674 -756.40674 34000 -36403.403 -36403.403 -36710.617 -36710.617 297.12609 297.12609 158236.91 158236.91 428.976 428.976 Loop time of 55.9408 on 1 procs for 1000 steps with 8000 atoms Performance: 1.544 ns/day, 15.539 hours/ns, 17.876 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.014 | 55.014 | 55.014 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11815 | 0.11815 | 0.11815 | 0.0 | 0.21 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.76599 | 0.76599 | 0.76599 | 0.0 | 1.37 Other | | 0.04278 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10332 ave 10332 max 10332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485543 ave 485543 max 485543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485543 Ave neighs/atom = 60.6929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.151413345707, Press = 0.687742104641973 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36403.403 -36403.403 -36710.617 -36710.617 297.12609 297.12609 158236.91 158236.91 428.976 428.976 35000 -36413.568 -36413.568 -36715.831 -36715.831 292.3372 292.3372 158326.04 158326.04 -325.52535 -325.52535 Loop time of 56.492 on 1 procs for 1000 steps with 8000 atoms Performance: 1.529 ns/day, 15.692 hours/ns, 17.702 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 | 55.485 | 55.485 | 55.485 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12333 | 0.12333 | 0.12333 | 0.0 | 0.22 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.75938 | 0.75938 | 0.75938 | 0.0 | 1.34 Other | | 0.1243 | | | 0.22 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10308 ave 10308 max 10308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485389 ave 485389 max 485389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485389 Ave neighs/atom = 60.6736 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.169090024371, Press = 0.510833885548299 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36413.568 -36413.568 -36715.831 -36715.831 292.3372 292.3372 158326.04 158326.04 -325.52535 -325.52535 36000 -36414.362 -36414.362 -36720.109 -36720.109 295.70719 295.70719 158282.72 158282.72 33.356798 33.356798 Loop time of 56.9204 on 1 procs for 1000 steps with 8000 atoms Performance: 1.518 ns/day, 15.811 hours/ns, 17.568 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.035 | 56.035 | 56.035 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1608 | 0.1608 | 0.1608 | 0.0 | 0.28 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.68272 | 0.68272 | 0.68272 | 0.0 | 1.20 Other | | 0.0416 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10293 ave 10293 max 10293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485239 ave 485239 max 485239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485239 Ave neighs/atom = 60.6549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.159476650848, Press = 0.845703275220915 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36414.362 -36414.362 -36720.109 -36720.109 295.70719 295.70719 158282.72 158282.72 33.356798 33.356798 37000 -36408.664 -36408.664 -36713.078 -36713.078 294.41823 294.41823 158214.01 158214.01 563.00753 563.00753 Loop time of 61.5145 on 1 procs for 1000 steps with 8000 atoms Performance: 1.405 ns/day, 17.087 hours/ns, 16.256 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.374 | 60.374 | 60.374 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17964 | 0.17964 | 0.17964 | 0.0 | 0.29 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.87401 | 0.87401 | 0.87401 | 0.0 | 1.42 Other | | 0.08718 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10305 ave 10305 max 10305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485469 ave 485469 max 485469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485469 Ave neighs/atom = 60.6836 Neighbor list builds = 0 Dangerous builds = 0 158288.761260284 LAMMPS calculation completed 41 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36451.969 -36451.969 -36737.008 -36737.008 275.67896 275.67896 158105.81 158105.81 988.17832 988.17832 38000 -36450.953 -36450.953 -36734.375 -36734.375 274.11582 274.11582 158188.71 158188.71 427.75916 427.75916 Loop time of 55.0756 on 1 procs for 1000 steps with 8000 atoms Performance: 1.569 ns/day, 15.299 hours/ns, 18.157 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.257 | 54.257 | 54.257 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12242 | 0.12242 | 0.12242 | 0.0 | 0.22 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.61424 | 0.61424 | 0.61424 | 0.0 | 1.12 Other | | 0.0821 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10395 ave 10395 max 10395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485879 ave 485879 max 485879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485879 Ave neighs/atom = 60.7349 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.532899115858, Press = 0.383625176482273 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36450.953 -36450.953 -36734.375 -36734.375 274.11582 274.11582 158188.71 158188.71 427.75916 427.75916 39000 -36457.132 -36457.132 -36740.215 -36740.215 273.78748 273.78748 158235.39 158235.39 33.134744 33.134744 Loop time of 54.6105 on 1 procs for 1000 steps with 8000 atoms Performance: 1.582 ns/day, 15.170 hours/ns, 18.312 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.612 | 53.612 | 53.612 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16298 | 0.16298 | 0.16298 | 0.0 | 0.30 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.73234 | 0.73234 | 0.73234 | 0.0 | 1.34 Other | | 0.103 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10365 ave 10365 max 10365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485856 ave 485856 max 485856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485856 Ave neighs/atom = 60.732 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.495700879827, Press = 0.486635715523363 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36457.132 -36457.132 -36740.215 -36740.215 273.78748 273.78748 158235.39 158235.39 33.134744 33.134744 40000 -36453.303 -36453.303 -36736.15 -36736.15 273.55932 273.55932 158271.09 158271.09 -168.08458 -168.08458 Loop time of 55.2532 on 1 procs for 1000 steps with 8000 atoms Performance: 1.564 ns/day, 15.348 hours/ns, 18.099 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.515 | 54.515 | 54.515 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11461 | 0.11461 | 0.11461 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.53909 | 0.53909 | 0.53909 | 0.0 | 0.98 Other | | 0.08412 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10417 ave 10417 max 10417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485892 ave 485892 max 485892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485892 Ave neighs/atom = 60.7365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.465548498261, Press = 0.537959680366507 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36453.303 -36453.303 -36736.15 -36736.15 273.55932 273.55932 158271.09 158271.09 -168.08458 -168.08458 41000 -36455.054 -36455.054 -36734.349 -36734.349 270.12389 270.12389 158299.7 158299.7 -474.25198 -474.25198 Loop time of 54.7782 on 1 procs for 1000 steps with 8000 atoms Performance: 1.577 ns/day, 15.216 hours/ns, 18.255 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.923 | 53.923 | 53.923 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12262 | 0.12262 | 0.12262 | 0.0 | 0.22 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.6296 | 0.6296 | 0.6296 | 0.0 | 1.15 Other | | 0.1028 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10403 ave 10403 max 10403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485848 ave 485848 max 485848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485848 Ave neighs/atom = 60.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.453567904125, Press = 0.473238690396277 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36455.054 -36455.054 -36734.349 -36734.349 270.12389 270.12389 158299.7 158299.7 -474.25198 -474.25198 42000 -36450.909 -36450.909 -36735.299 -36735.299 275.05118 275.05118 158322.85 158322.85 -552.20984 -552.20984 Loop time of 55.2355 on 1 procs for 1000 steps with 8000 atoms Performance: 1.564 ns/day, 15.343 hours/ns, 18.104 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 | 54.308 | 54.308 | 54.308 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12416 | 0.12416 | 0.12416 | 0.0 | 0.22 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.7405 | 0.7405 | 0.7405 | 0.0 | 1.34 Other | | 0.06308 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10387 ave 10387 max 10387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485634 ave 485634 max 485634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485634 Ave neighs/atom = 60.7043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.440921873411, Press = 0.866882233013199 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal lume v_V_metal Press v_P_metal 42000 -36497.099 -36497.099 -36757.276 -36757.276 251.6329 251.6329 158207.2 158207.2 28.397713 28.397713 43000 -36502.151 -36502.151 -36760.073 -36760.073 249.45279 249.45279 158293.89 158293.89 -742.69781 -742.69781 Loop time of 54.6009 on 1 procs for 1000 steps with 8000 atoms Performance: 1.582 ns/day, 15.167 hours/ns, 18.315 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 | 53.695 | 53.695 | 53.695 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16361 | 0.16361 | 0.16361 | 0.0 | 0.30 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.64924 | 0.64924 | 0.64924 | 0.0 | 1.19 Other | | 0.09255 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10381 ave 10381 max 10381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486337 ave 486337 max 486337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486337 Ave neighs/atom = 60.7921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.292193074023, Press = -0.641624836932698 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -36502.151 -36502.151 -36760.073 -36760.073 249.45279 249.45279 158293.89 158293.89 -742.69781 -742.69781 44000 -36494.581 -36494.581 -36757.266 -36757.266 254.05899 254.05899 158328.67 158328.67 -882.93227 -882.93227 Loop time of 55.1999 on 1 procs for 1000 steps with 8000 atoms Performance: 1.565 ns/day, 15.333 hours/ns, 18.116 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 | 54.254 | 54.254 | 54.254 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22707 | 0.22707 | 0.22707 | 0.0 | 0.41 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.65597 | 0.65597 | 0.65597 | 0.0 | 1.19 Other | | 0.06319 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10375 ave 10375 max 10375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486330 ave 486330 max 486330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486330 Ave neighs/atom = 60.7912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.279629025904, Press = -1.51292497014606 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -36494.581 -36494.581 -36757.266 -36757.266 254.05899 254.05899 158328.67 158328.67 -882.93227 -882.93227 45000 -36498.226 -36498.226 -36759.157 -36759.157 252.36203 252.36203 158149.37 158149.37 453.51433 453.51433 Loop time of 55.7792 on 1 procs for 1000 steps with 8000 atoms Performance: 1.549 ns/day, 15.494 hours/ns, 17.928 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 | 54.821 | 54.821 | 54.821 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14413 | 0.14413 | 0.14413 | 0.0 | 0.26 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.71048 | 0.71048 | 0.71048 | 0.0 | 1.27 Other | | 0.1032 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10397 ave 10397 max 10397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486254 ave 486254 max 486254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486254 Ave neighs/atom = 60.7818 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.282118167148, Press = -1.06083664178354 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -36498.226 -36498.226 -36759.157 -36759.157 252.36203 252.36203 158149.37 158149.37 453.51433 453.51433 46000 -36500.154 -36500.154 -36759.963 -36759.963 251.27803 251.27803 158138.09 158138.09 512.27187 512.27187 Loop time of 55.5773 on 1 procs for 1000 steps with 8000 atoms Performance: 1.555 ns/day, 15.438 hours/ns, 17.993 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 | 54.704 | 54.704 | 54.704 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10463 | 0.10463 | 0.10463 | 0.0 | 0.19 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.70476 | 0.70476 | 0.70476 | 0.0 | 1.27 Other | | 0.06397 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10396 ave 10396 max 10396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486551 ave 486551 max 486551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486551 Ave neighs/atom = 60.8189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.269547795192, Press = -0.546061232674413 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -36500.154 -36500.154 -36759.963 -36759.963 251.27803 251.27803 158138.09 158138.09 512.27187 512.27187 47000 -36494.034 -36494.034 -36757.081 -36757.081 254.40892 254.40892 158182.88 158182.88 266.04675 266.04675 Loop time of 55.1671 on 1 procs for 1000 steps with 8000 atoms Performance: 1.566 ns/day, 15.324 hours/ns, 18.127 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 | 54.255 | 54.255 | 54.255 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12467 | 0.12467 | 0.12467 | 0.0 | 0.23 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.68347 | 0.68347 | 0.68347 | 0.0 | 1.24 Other | | 0.104 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10400 ave 10400 max 10400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486495 ave 486495 max 486495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486495 Ave neighs/atom = 60.8119 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.248607966723, Press = -0.329074181210704 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -36494.034 -36494.034 -36757.081 -36757.081 254.40892 254.40892 158182.88 158182.88 266.04675 266.04675 48000 -36501.155 -36501.155 -36760.074 -36760.074 250.41676 250.41676 158274.79 158274.79 -544.77517 -544.77517 Loop time of 55.2379 on 1 procs for 1000 steps with 8000 atoms Performance: 1.564 ns/day, 15.344 hours/ns, 18.104 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 | 54.121 | 54.121 | 54.121 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14513 | 0.14513 | 0.14513 | 0.0 | 0.26 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.8553 | 0.8553 | 0.8553 | 0.0 | 1.55 Other | | 0.1164 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10440 ave 10440 max 10440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486437 ave 486437 max 486437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486437 Ave neighs/atom = 60.8046 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.22479756233, Press = -0.339615345345162 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -36501.155 -36501.155 -36760.074 -36760.074 250.41676 250.41676 158274.79 158274.79 -544.77517 -544.77517 49000 -36494.179 -36494.179 -36760.438 -36760.438 257.51603 257.51603 158357.95 158357.95 -1064.0633 -1064.0633 Loop time of 54.2752 on 1 procs for 1000 steps with 8000 atoms Performance: 1.592 ns/day, 15.076 hours/ns, 18.425 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 | 53.351 | 53.351 | 53.351 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21676 | 0.21676 | 0.21676 | 0.0 | 0.40 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.6136 | 0.6136 | 0.6136 | 0.0 | 1.13 Other | | 0.09341 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10419 ave 10419 max 10419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486337 ave 486337 max 486337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486337 Ave neighs/atom = 60.7921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.221411897134, Press = -0.744986195264822 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -36494.179 -36494.179 -36760.438 -36760.438 257.51603 257.51603 158357.95 158357.95 -1064.0633 -1064.0633 50000 -36500.359 -36500.359 -36760.806 -36760.806 251.89509 251.89509 158230.92 158230.92 -232.2107 -232.2107 Loop time of 55.6445 on 1 procs for 1000 steps with 8000 atoms Performance: 1.553 ns/day, 15.457 hours/ns, 17.971 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 | 54.684 | 54.684 | 54.684 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21531 | 0.21531 | 0.21531 | 0.0 | 0.39 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.61122 | 0.61122 | 0.61122 | 0.0 | 1.10 Other | | 0.1335 | | | 0.24 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10389 ave 10389 max 10389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486362 ave 486362 max 486362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486362 Ave neighs/atom = 60.7953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.217603459053, Press = -1.01993309935889 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -36500.359 -36500.359 -36760.806 -36760.806 251.89509 251.89509 158230.92 158230.92 -232.2107 -232.2107 51000 -36496.112 -36496.112 -36757.317 -36757.317 252.62809 252.62809 158179.2 158179.2 213.26752 213.26752 Loop time of 55.0486 on 1 procs for 1000 steps with 8000 atoms Performance: 1.570 ns/day, 15.291 hours/ns, 18.166 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 | 54.209 | 54.209 | 54.209 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20564 | 0.20564 | 0.20564 | 0.0 | 0.37 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.5702 | 0.5702 | 0.5702 | 0.0 | 1.04 Other | | 0.064 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10358 ave 10358 max 10358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486359 ave 486359 max 486359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486359 Ave neighs/atom = 60.7949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.216596049222, Press = -0.654493435382174 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -36496.112 -36496.112 -36757.317 -36757.317 252.62809 252.62809 158179.2 158179.2 213.26752 213.26752 52000 -36500.342 -36500.342 -36760.002 -36760.002 251.13341 251.13341 158122.39 158122.39 626.58101 626.58101 Loop time of 49.6951 on 1 procs for 1000 steps with 8000 atoms Performance: 1.739 ns/day, 13.804 hours/ns, 20.123 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.099 | 49.099 | 49.099 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11633 | 0.11633 | 0.11633 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.43683 | 0.43683 | 0.43683 | 0.0 | 0.88 Other | | 0.04246 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10385 ave 10385 max 10385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486337 ave 486337 max 486337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486337 Ave neighs/atom = 60.7921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.217218295458, Press = -0.464089626301178 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -36500.342 -36500.342 -36760.002 -36760.002 251.13341 251.13341 158122.39 158122.39 626.58101 626.58101 53000 -36495.884 -36495.884 -36758.376 -36758.376 253.87238 253.87238 158176.14 158176.14 245.80763 245.80763 Loop time of 46.609 on 1 procs for 1000 steps with 8000 atoms Performance: 1.854 ns/day, 12.947 hours/ns, 21.455 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.851 | 45.851 | 45.851 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10096 | 0.10096 | 0.10096 | 0.0 | 0.22 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.61547 | 0.61547 | 0.61547 | 0.0 | 1.32 Other | | 0.04132 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10406 ave 10406 max 10406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486473 ave 486473 max 486473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486473 Ave neighs/atom = 60.8091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.192913046254, Press = -0.234687625563588 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -36495.884 -36495.884 -36758.376 -36758.376 253.87238 253.87238 158176.14 158176.14 245.80763 245.80763 54000 -36500.026 -36500.026 -36758.91 -36758.91 250.38332 250.38332 158282.66 158282.66 -541.59914 -541.59914 Loop time of 48.5455 on 1 procs for 1000 steps with 8000 atoms Performance: 1.780 ns/day, 13.485 hours/ns, 20.599 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.745 | 47.745 | 47.745 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20263 | 0.20263 | 0.20263 | 0.0 | 0.42 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.53572 | 0.53572 | 0.53572 | 0.0 | 1.10 Other | | 0.06175 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10389 ave 10389 max 10389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486375 ave 486375 max 486375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486375 Ave neighs/atom = 60.7969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.185645703995, Press = -0.226782444283635 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -36500.026 -36500.026 -36758.91 -36758.91 250.38332 250.38332 158282.66 158282.66 -541.59914 -541.59914 55000 -36496.997 -36496.997 -36757.173 -36757.173 251.63269 251.63269 158407.32 158407.32 -1485.9475 -1485.9475 Loop time of 49.4086 on 1 procs for 1000 steps with 8000 atoms Performance: 1.749 ns/day, 13.725 hours/ns, 20.239 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.469 | 48.469 | 48.469 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19086 | 0.19086 | 0.19086 | 0.0 | 0.39 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.68748 | 0.68748 | 0.68748 | 0.0 | 1.39 Other | | 0.06146 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10374 ave 10374 max 10374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486292 ave 486292 max 486292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486292 Ave neighs/atom = 60.7865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.189167289362, Press = -0.669427557197744 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -36496.997 -36496.997 -36757.173 -36757.173 251.63269 251.63269 158407.32 158407.32 -1485.9475 -1485.9475 56000 -36490.238 -36490.238 -36755.698 -36755.698 256.74303 256.74303 158264.75 158264.75 -367.045 -367.045 Loop time of 46.7418 on 1 procs for 1000 steps with 8000 atoms Performance: 1.848 ns/day, 12.984 hours/ns, 21.394 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.121 | 46.121 | 46.121 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10194 | 0.10194 | 0.10194 | 0.0 | 0.22 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.4761 | 0.4761 | 0.4761 | 0.0 | 1.02 Other | | 0.0423 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10350 ave 10350 max 10350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486154 ave 486154 max 486154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486154 Ave neighs/atom = 60.7692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.196958133777, Press = -0.869065311306526 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -36490.238 -36490.238 -36755.698 -36755.698 256.74303 256.74303 158264.75 158264.75 -367.045 -367.045 57000 -36494.788 -36494.788 -36754.247 -36754.247 250.9392 250.9392 158169.63 158169.63 298.78552 298.78552 Loop time of 46.8893 on 1 procs for 1000 steps with 8000 atoms Performance: 1.843 ns/day, 13.025 hours/ns, 21.327 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 | 46.114 | 46.114 | 46.114 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18031 | 0.18031 | 0.18031 | 0.0 | 0.38 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.55308 | 0.55308 | 0.55308 | 0.0 | 1.18 Other | | 0.04178 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10366 ave 10366 max 10366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486287 ave 486287 max 486287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486287 Ave neighs/atom = 60.7859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.190620060816, Press = -0.65168512329669 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -36494.788 -36494.788 -36754.247 -36754.247 250.9392 250.9392 158169.63 158169.63 298.78552 298.78552 58000 -36502.38 -36502.38 -36758.627 -36758.627 247.83244 247.83244 158149.73 158149.73 450.24455 450.24455 Loop time of 46.0197 on 1 procs for 1000 steps with 8000 atoms Performance: 1.877 ns/day, 12.783 hours/ns, 21.730 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.312 | 45.312 | 45.312 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12048 | 0.12048 | 0.12048 | 0.0 | 0.26 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.53481 | 0.53481 | 0.53481 | 0.0 | 1.16 Other | | 0.05202 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10399 ave 10399 max 10399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486279 ave 486279 max 486279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486279 Ave neighs/atom = 60.7849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.176171637466, Press = -0.414138590644008 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -36502.38 -36502.38 -36758.627 -36758.627 247.83244 247.83244 158149.73 158149.73 450.24455 450.24455 59000 -36494.302 -36494.302 -36758.654 -36758.654 255.67235 255.67235 158182.12 158182.12 212.89709 212.89709 Loop time of 42.4363 on 1 procs for 1000 steps with 8000 atoms Performance: 2.036 ns/day, 11.788 hours/ns, 23.565 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.754 | 41.754 | 41.754 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12021 | 0.12021 | 0.12021 | 0.0 | 0.28 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.5122 | 0.5122 | 0.5122 | 0.0 | 1.21 Other | | 0.05009 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10416 ave 10416 max 10416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486421 ave 486421 max 486421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486421 Ave neighs/atom = 60.8026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.165002285141, Press = -0.297235021176777 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -36494.302 -36494.302 -36758.654 -36758.654 255.67235 255.67235 158182.12 158182.12 212.89709 212.89709 60000 -36500.849 -36500.849 -36763.758 -36763.758 254.2762 254.2762 158279.74 158279.74 -553.81933 -553.81933 Loop time of 42.7424 on 1 procs for 1000 steps with 8000 atoms Performance: 2.021 ns/day, 11.873 hours/ns, 23.396 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.124 | 42.124 | 42.124 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1216 | 0.1216 | 0.1216 | 0.0 | 0.28 Output | 4.291dify | 0.49366 | 0.49366 | 0.49366 | 0.0 | 1.16 Other | | 0.06151 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10349 ave 10349 max 10349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485843 ave 485843 max 485843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485843 Ave neighs/atom = 60.7304 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.343543486551, Press = 0.536048435273782 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -36454.069 -36454.069 -36740.459 -36740.459 276.98561 276.98561 158308.13 158308.13 -468.48693 -468.48693 61000 -36445.937 -36445.937 -36733.678 -36733.678 278.29276 278.29276 158261.08 158261.08 -39.212481 -39.212481 Loop time of 42.5518 on 1 procs for 1000 steps with 8000 atoms Performance: 2.030 ns/day, 11.820 hours/ns, 23.501 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.834 | 41.834 | 41.834 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11964 | 0.11964 | 0.11964 | 0.0 | 0.28 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.55562 | 0.55562 | 0.55562 | 0.0 | 1.31 Other | | 0.04277 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10354 ave 10354 max 10354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485848 ave 485848 max 485848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485848 Ave neighs/atom = 60.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.358767167104, Press = 0.641219805088136 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -36445.937 -36445.937 -36733.678 -36733.678 278.29276 278.29276 158261.08 158261.08 -39.212481 -39.212481 62000 -36448.981 -36448.981 -36736.744 -36736.744 278.31343 278.31343 158175.63 158175.63 605.52815 605.52815 Loop time of 41.6781 on 1 procs for 1000 steps with 8000 atoms Performance: 2.073 ns/day, 11.577 hours/ns, 23.993 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.861 | 40.861 | 40.861 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16052 | 0.16052 | 0.16052 | 0.0 | 0.39 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.55377 | 0.55377 | 0.55377 | 0.0 | 1.33 Other | | 0.1023 | | | 0.25 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10354 ave 10354 max 10354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485844 ave 485844 max 485844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485844 Ave neighs/atom = 60.7305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.356377060469, Press = 0.767066495707864 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -36448.981 -36448.981 -36736.744 -36736.744 278.31343 278.31343 158175.63 158175.63 605.52815 605.52815 63000 -36452.225 -36452.225 -36732.563 -36732.563 271.13303 271.13303 158044.55 158044.55 1605.0578 1605.0578 Loop time of 43.6524 on 1 procs for 1000 steps with 8000 atoms Performance: 1.979 ns/day, 12.126 hours/ns, 22.908 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.856 | 42.856 | 42.856 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14009 | 0.14009 | 0.14009 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.61464 | 0.61464 | 0.61464 | 0.0 | 1.41 Other | | 0.04187 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10378 ave 10378 max 10378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485981 ave 485981 max 485981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485981 Ave neighs/atom = 60.7476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.354930798289, Press = 0.563636641774847 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -36452.225 -36452.225 -36732.563 -36732.563 271.13303 271.13303 158044.55 158044.55 1605.0578 1605.0578 64000 -36461.003 -36461.003 -36741.348 -36741.348 271.13864 271.13864 158143.68 158143.68 717.08922 717.08922 Loop time of 40.41 on 1 procs for 1000 steps with 8000 atoms Performance: 2.138 ns/day, 11.225 hours/ns, 24.746 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.678 | 39.678 | 39.678 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17872 | 0.17872 | 0.17872 | 0.0 | 0.44 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.51269 | 0.51269 | 0.51269 | 0.0 | 1.27 Other | | 0.04097 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10342 ave 10342 max 10342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485999 ave 485999 max 485999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485999 Ave neighs/atom = 60.7499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.322315615059, Press = 0.318971754475685 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -36461.003 -36461.003 -36741.348 -36741.348 271.13864 271.13864 158143.68 158143.68 717.08922 717.08922 65000 -36448.995 -36448.995 -36736.893 -36736.893 278.44453 278.44453 158217.3 158217.3 250.48353 250.48353 Loop time of 40.1463 on 1 procs for 1000 steps with 8000 atoms Performance: 2.152 ns/day, 11.152 hours/ns, 24.909 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.496 | 39.496 | 39.496 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098414 | 0.098414 | 0.098414 | 0.0 | 0.25 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.45049 | 0.45049 | 0.45049 | 0.0 | 1.12 Other | | 0.1016 | | | 0.25 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10395 ave 10395 max 10395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486041 ave 486041 max 486041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486041 Ave neighs/atom = 60.7551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.308873141243, Press = 0.229270776910784 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -36448.995 -36448.995 -36736.893 -36736.893 278.44453 278.44453 158217.3 158217.3 250.48353 250.48353 66000 -36458.465 -36458.465 -36732.478 -36732.478 265.01557 265.01557 158288.36 158288.36 -376.09521 -376.09521 Loop time of 43.541 on 1 procs for 1000 steps with 8000 atoms Performance: 1.984 ns/day, 12.095 hours/ns, 22.967 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.766 | 42.766 | 42.766 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099188 | 0.099188 | 0.099188 | 0.0 | 0.23 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.61405 | 0.61405 | 0.61405 | 0.0 | 1.41 Other | | 0.06157 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10376 ave 10376 max 10376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485874 ave 485874 max 485874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485874 Ave neighs/atom = 60.7343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.303177763937, Press = 0.247158117006141 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -36458.465 -36458.465 -36732.478 -36732.478 265.01557 265.01557 158288.36 158288.36 -376.09521 -376.09521 67000 -36452.342 -36452.342 -36731.08 -36731.08 269.58508 269.58508 158334.64 158334.64 -624.19998 -624.19998 Loop time of 36.9464 on 1 procs for 1000 steps with 8000 atoms Performance: 2.339 ns/day, 10.263 hours/ns, 27.066 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.368 | 36.368 | 36.368 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12028 | 0.12028 | 0.12028 | 0.0 | 0.33 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.39573 | 0.39573 | 0.39573 | 0.0 | 1.07 Other | | 0.06216 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10351 ave 10351 max 10351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485672 ave 485672 max 485672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485672 Ave neighs/atom = 60.709 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.281857746378, Press = 0.366562753751811 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -36452.342 -36452.342 -36731.08 -36731.08 269.58508 269.58508 158334.64 158334.64 -624.19998 -624.19998 68000 -36455.267 -36455.267 -36736.866 -36736.866 272.35189 272.35189 158445.59 158445.59 -1478.2389 -1478.2389 Loop time of 39.1862 on 1 procs for 1000 steps with 8000 atoms Performance: 2.205 ns/day, 10.885 hours/ns, 25.519 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.55 | 38.55 | 38.55 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081545 | 0.081545 | 0.081545 | 0.0 | 0.21 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.45236 | 0.45236 | 0.45236 | 0.0 | 1.15 Other | | 0.1022 | | | 0.26 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10379 ave 10379 max 10379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485673 ave 485673 max 485673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485673 Ave neighs/atom = 60.7091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.281113400675, Press = 0.565430374029666 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -36455.267 -36455.267 -36736.866 -36736.866 272.35189 272.35189 158445.59 158445.59 -1478.2389 -1478.2389 69000 -36451.751 -36451.751 -36734.583 -36734.583 273.54441 273.54441 158322.37 158322.37 -552.09489 -552.09489 Loop time of 42.1885 on 1 procs for 1000 steps with 8000 atoms Performance: 2.048 ns/day, 11.719 hours/ns, 23.703 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.446 | 41.446 | 41.446 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12002 | 0.12002 | 0.12002 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.56188 | 0.56188 | 0.56188 | 0.0 | 1.33 Other | | 0.0608 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10296 ave 10296 max 10296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485796 ave 485796 max 485796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485796 Ave neighs/atom = 60.7245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.274936774565, Press = 0.759870490347188 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -36451.751 -36451.751 -36734.583 -36734.583 273.54441 273.54441 158322.37 158322.37 -552.09489 -552.09489 70000 -36454.556 -36454.556 -36738.256 -36738.256 274.38496 274.38496 158227.39 158227.39 137.77631 137.77631 Loop time of 41.4627 on 1 procs for 1000 steps with 8000 atoms Performance: 2.084 ns/day, 11.517 hours/ns, 24.118 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.741 | 40.741 | 40.741 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11059 | 0.11059 | 0.11059 | 0.0 | 0.27 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.52991 | 0.52991 | 0.52991 | 0.0 | 1.28 Other | | 0.08151 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10365 ave 10365 max 10365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485783 ave 485783 max 485783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485783 Ave neighs/atom = 60.7229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.278548508698, Press = 0.617823934598504 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -36454.556 -36454.556 -36738.256 -36738.256 274.38496 274.38496 158227.39 158227.39 137.77631 137.77631 71000 -36444.114 -36444.114 -36729.922 -36729.922 276.42291 276.42291 158242.38 158242.38 86.264821 86.264821 Loop time of 42.2186 on 1 procs for 1000 steps with 8000 atoms Performance: 2.046 ns/day, 11.727 hours/ns, 23.686 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.583 | 41.583 | 41.583 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11991 | 0.11991 | 0.11991 | 0.0 | 0.28 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.41306 | 0.41306 | 0.41306 | 0.0 | 0.98 Other | | 0.1022 | | | 0.24 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10360 ave 10360 max 10360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485940 ave 485940 max 485940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485940 Ave neighs/atom = 60.7425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.292992402036, Press = 0.517401124118809 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -36444.114 -36444.114 -36729.922 -36729.922 276.42291 276.42291 158242.38 158242.38 86.264821 86.264821 72000 -36452.532 -36452.532 -36734.034 -36734.034 272.25805 272.25805 158187.63 158187.63 475.54431 475.54431 Loop time of 40.1656 on 1 procs for 1000 steps with 8000 atoms Performance: 2.151 ns/day, 11.157 hours/ns, 24.897 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.57 | 39.57 | 39.57 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079394 | 0.079394 | 0.079394 | 0.0 | 0.20 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.47449 | 0.47449 | 0.47449 | 0.0 | 1.18 Other | | 0.04173 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10381 ave 10381 max 10381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485700 ave 485700 max 485700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485700 Ave neighs/atom = 60.7125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.296376129051, Press = 0.479758240463062 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -36452.532 -36452.532 -36734.034 -36734.034 272.25805 272.25805 158187.63 158187.63 475.54431 475.54431 73000 -36454.8 -36454.8 -36735.071 -36735.071 271.06812 271.06812 158116.5 158116.5 1003.6222 1003.6222 Loop time of 39.5354 on 1 procs for 1000 steps with 8000 atoms Performance: 2.185 ns/day, 10.982 hours/ns, 25.294 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.791 | 38.791 | 38.791 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15013 | 0.15013 | 0.15013 | 0.0 | 0.38 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.49155 | 0.49155 | 0.49155 | 0.0 | 1.24 Other | | 0.1022 | | | 0.26 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10340 ave 10340 max 10340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485914 ave 485914 max 485914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485914 Ave neighs/atom = 60.7392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.28453656466, Press = 0.294409966316688 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -36454.8 -36454.8 -36735.071 -36735.071 271.06812 271.06812 158116.5 158116.5 1003.6222 1003.6222 74000 -36453.596 -36453.596 -36735.415 -36735.415 272.56424 272.56424 158198.33 158198.33 372.95193 372.95193 Loop time of 40.2627 on 1 procs for 1000 steps with 8000 atoms Performance: 2.146 ns/day, 11.184 hours/ns, 24.837 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.504 | 39.504 | 39.504 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11877 | 0.11877 | 0.11877 | 0.0 | 0.29 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.56849 | 0.56849 | 0.56849 | 0.0 | 1.41 Other | | 0.07108 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10347 ave 10347 max 10347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485946 ave 485946 max 485946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485946 Ave neighs/atom = 60.7433 Neighbor list builds = 0 Dangerous builds = 0 158245.871703048 LAMMPS calculation completed