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 = 2.86883 2.86883 2.86883 Created orthogonal box = (0 0 0) to (28.6883 28.6883 28.6883) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000302076 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 23611.0090385845 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8185.0942 -8185.0942 -8260.8415 -8260.8415 293.15 293.15 23611.009 23611.009 3426.6706 3426.6706 1000 -8108.7202 -8108.7202 -8184.8505 -8184.8505 294.63212 294.63212 23779.747 23779.747 1927.0795 1927.0795 Loop time of 25.8887 on 1 procs for 1000 steps with 2000 atoms Performance: 3.337 ns/day, 7.191 hours/ns, 38.627 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 | 25.637 | 25.637 | 25.637 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093541 | 0.093541 | 0.093541 | 0.0 | 0.36 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14332 | 0.14332 | 0.14332 | 0.0 | 0.55 Other | | 0.01485 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 772000 ave 772000 max 772000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772000 Ave neighs/atom = 386 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) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8108.7202 -8108.7202 -8184.8505 -8184.8505 294.63212 294.63212 23779.747 23779.747 1927.0795 1927.0795 2000 -8106.5769 -8106.5769 -8182.6937 -8182.6937 294.57964 294.57964 23798.49 23798.49 847.27157 847.27157 Loop time of 26.3107 on 1 procs for 1000 steps with 2000 atoms Performance: 3.284 ns/day, 7.309 hours/ns, 38.007 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 | 26.01 | 26.01 | 26.01 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10279 | 0.10279 | 0.10279 | 0.0 | 0.39 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.14294 | 0.14294 | 0.14294 | 0.0 | 0.54 Other | | 0.05523 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757188 ave 757188 max 757188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754638 Ave neighs/atom = 377.319 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) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8117.1476 -8117.1476 -8188.0321 -8188.0321 274.33045 274.33045 23813.47 23813.47 -1169.3965 -1169.3965 3000 -8121.3128 -8121.3128 -8191.2719 -8191.2719 270.74863 270.74863 23766.375 23766.375 1650.4639 1650.4639 Loop time of 26.1202 on 1 procs for 1000 steps with 2000 atoms Performance: 3.308 ns/day, 7.256 hours/ns, 38.285 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 | 25.857 | 25.857 | 25.857 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092362 | 0.092362 | 0.092362 | 0.0 | 0.35 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.15615 | 0.15615 | 0.15615 | 0.0 | 0.60 Other | | 0.01493 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 755138 ave 755138 max 755138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755138 Ave neighs/atom = 377.569 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) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8121.3128 -8121.3128 -8191.2719 -8191.2719 270.74863 270.74863 23766.375 23766.375 1650.4639 1650.4639 4000 -8116.958 -8116.958 -8187.3315 -8187.3315 272.35294 272.35294 23807.329 23807.329 -690.84451 -690.84451 Loop time of 25.0546 on 1 procs for 1000 steps with 2000 atoms Performance: 3.448 ns/day, 6.960 hours/ns, 39.913 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.805 | 24.805 | 24.805 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1115 | 0.1115 | 0.1115 | 0.0 | 0.45 Output | 0.020078 | 0.020078 | 0.020078 | 0.0 | 0.08 Modify | 0.10305 | 0.10305 | 0.10305 | 0.0 | 0.41 Other | | 0.01496 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 758094 ave 758094 max 758094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758094 Ave neighs/atom = 379.047 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) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8116.958 -8116.958 -8187.3315 -8187.3315 272.35294 272.35294 23807.329 23807.329 -690.84451 -690.84451 5000 -8120.7971 -8120.7971 -8189.8723 -8189.8723 267.32786 267.32786 23807.443 23807.443 -1057.2014 -1057.2014 Loop time of 23.6742 on 1 procs for 1000 steps with 2000 atoms Performance: 3.650 ns/day, 6.576 hours/ns, 42.240 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.356 | 23.356 | 23.356 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16169 | 0.16169 | 0.16169 | 0.0 | 0.68 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14241 | 0.14241 | 0.14241 | 0.0 | 0.60 Other | | 0.0146 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754150 ave 754150 max 754150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754150 Ave neighs/atom = 377.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 268.25483077412, Press = -429.053878583427 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8120.7971 -8120.7971 -8189.8723 -8189.8723 267.32786 267.32786 23807.443 23807.443 -1057.2014 -1057.2014 6000 -8118.1576 -8118.1576 -8188.3411 -8188.3411 271.61731 271.61731 23747.001 23747.001 3447.4087 3447.4087 Loop time of 22.617 on 1 procs for 1000 steps with 2000 atoms Performance: 3.820 ns/day, 6.283 hours/ns, 44.214 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 | 22.312 | 22.312 | 22.312 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12156 | 0.12156 | 0.12156 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16842 | 0.16842 | 0.16842 | 0.0 | 0.74 Other | | 0.01488 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754992 ave 754992 max 754992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754992 Ave neighs/atom = 377.496 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.328971133893, Press = -16.7349502195807 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8118.1576 -8118.1576 -8188.3411 -8188.3411 271.61731 271.61731 23747.001 23747.001 3447.4087 3447.4087 7000 -8121.0157 -8121.0157 -8191.0677 -8191.0677 271.10834 271.10834 23803.505 23803.505 -922.01957 -922.01957 Loop time of 23.0054 on 1 procs for 1000 steps with 2000 atoms Performance: 3.756 ns/day, 6.390 hours/ns, 43.468 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.711 | 22.711 | 22.711 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09203 | 0.09203 | 0.09203 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16756 | 0.16756 | 0.16756 | 0.0 | 0.73 Other | | 0.03501 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 759020 ave 759020 max 759020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 759020 Ave neighs/atom = 379.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.718937390946, Press = 43.4497921896237 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8121.0157 -8121.0157 -8191.0677 -8191.0677 271.10834 271.10834 23803.505 23803.505 -922.01957 -922.01957 8000 -8115.7236 -8115.7236 -8186.5452 -8186.5452 274.08722 274.08722 23819.477 23819.477 -1379.1535 -1379.1535 Loop time of 21.779 on 1 procs for 1000 steps with 2000 atoms Performance: 3.967 ns/day, 6.050 hours/ns, 45.916 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.512 | 21.512 | 21.512 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1244 | 0.1244 | 0.1244 | 0.0 | 0.57 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10738 | 0.10738 | 0.10738 | 0.0 | 0.49 Other | | 0.0351 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 755532 ave 755532 max 755532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755532 Ave neighs/atom = 377.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.537668329695, Press = -10.2936738597297 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8115.7236 -8115.7236 -8186.5452 -8186.5452 274.08722 274.08722 23819.477 23819.477 -1379.1535 -1379.1535 9000 -8118.8412 -8118.8412 -8191.3483 -8191.3483 280.61015 280.61015 23775.506 23775.506 1193.7886 1193.7886 Loop time of 22.5148 on 1 procs for 1000 steps with 2000 atoms Performance: 3.837 ns/day, 6.254 hours/ns, 44.415 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.258 | 22.258 | 22.258 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073635 | 0.073635 | 0.073635 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14791 | 0.14791 | 0.14791 | 0.0 | 0.66 Other | | 0.03549 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754142 ave 754142 max 754142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754142 Ave neighs/atom = 377.071 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.807866631847, Press = -2.36654475201176 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8118.8412 -8118.8412 -8191.3483 -8191.3483 280.61015 280.61015 23787.997 23787.997 1220.8292 1220.8292 10000 -8107.5973 -8107.5973 -8183.5954 -8183.5954 294.12067 294.12067 23779.161 23779.161 2054.2171 2054.2171 Loop time of 24.3834 on 1 procs for 1000 steps with 2000 atoms Performance: 3.543 ns/day, 6.773 hours/ns, 41.011 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.188 | 24.188 | 24.188 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053037 | 0.053037 | 0.053037 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10683 | 0.10683 | 0.10683 | 0.0 | 0.44 Other | | 0.03525 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756946 ave 756946 max 756946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756946 Ave neighs/atom = 378.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.191290693979, Press = 9.27695998241059 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8107.5973 -8107.5973 -8183.5954 -8183.5954 294.12067 294.12067 23779.161 23779.161 2054.2171 2054.2171 11000 -8107.078 -8107.078 -8182.648 -8182.648 292.4635 292.4635 23777.389 23777.389 2346.8182 2346.8182 Loop time of 22.9169 on 1 procs for 1000 steps with 2000 atoms Performance: 3.770 ns/day, 6.366 hours/ns, 43.636 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.642 | 22.642 | 22.642 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05307 | 0.05307 | 0.05307 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18692 | 0.18692 | 0.18692 | 0.0 | 0.82 Other | | 0.03531 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757276 ave 757276 max 757276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757276 Ave neighs/atom = 378.638 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.933873378902, Press = 15.3960018338353 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8107.078 -8107.078 -8182.648 -8182.648 292.4635 292.4635 23777.389 23777.389 2346.8182 2346.8182 12000 -8110.1279 -8110.1279 -8186.6095 -8186.6095 295.99159 295.99159 23786.342 23786.342 1160.7599 1160.7599 Loop time of 23.5037 on 1 procs for 1000 steps with 2000 atoms Performance: 3.676 ns/day, 6.529 hours/ns, 42.546 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.208 | 23.208 | 23.208 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092248 | 0.092248 | 0.092248 | 0.0 | 0.39 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16807 | 0.16807 | 0.16807 | 0.0 | 0.72 Other | | 0.0351 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756870 ave 756870 max 756870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756870 Ave neighs/atom = 378.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.523024916225, Press = 23.7671444331638 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8110.1279 -8110.1279 -8186.6095 -8186.6095 295.99159 295.99159 23786.342 23786.342 1160.7599 1160.7599 13000 -8105.8007 -8105.8007 -8182.234 -8182.234 295.80478 295.80478 23817.868 23817.868 -445.08484 -445.08484 Loop time of 21.3929 on 1 procs for 1000 steps with 2000 atoms Performance: 4.039 ns/day, 5.942 hours/ns, 46.744 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.158 | 21.158 | 21.158 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11258 | 0.11258 | 0.11258 | 0.0 | 0.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10725 | 0.10725 | 0.10725 | 0.0 | 0.50 Other | | 0.01509 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756608 ave 756608 max 756608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756608 Ave neighs/atom = 378.304 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.479022879716, Press = 14.234123409239 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8105.8007 -8105.8007 -8182.234 -8182.234 295.80478 295.80478 23817.868 23817.868 -445.08484 -445.08484 14000 -8110.2912 -8110.2912 -8184.7373 -8184.7373 288.11412 288.11412 23816.746 23816.746 -786.54773 -786.54773 Loop time of 23.1816 on 1 procs for 1000 steps with 2000 atoms Performance: 3.727 ns/day, 6.439 hours/ns, 43.138 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.985 | 22.985 | 22.985 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072305 | 0.072305 | 0.072305 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.10897 | 0.10897 | 0.10897 | 0.0 | 0.47 Other | | 0.01504 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754138 ave 754138 max 754138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754138 Ave neighs/atom = 377.069 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.510066183042, Press = 9.10959564614939 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8087.4467 -8087.4467 -8174.5467 -8174.5467 337.08579 337.08579 23822.685 23822.685 784.1403 784.1403 15000 -8090.118 -8090.118 -8174.4231 -8174.4231 326.26926 326.26926 23870.119 23870.119 -2656.0562 -2656.0562 Loop time of 23.8353 on 1 procs for 1000 steps with 2000 atoms Performance: 3.625 ns/day, 6.621 hours/ns, 41.955 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.519 | 23.519 | 23.519 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092892 | 0.092892 | 0.092892 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18788 | 0.18788 | 0.18788 | 0.0 | 0.79 Other | | 0.03567 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 753142 ave 753142 max 753142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753142 Ave neighs/atom = 376.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.66804914168, Press = 2.02282061560215 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8090.118 -8090.118 -8174.4231 -8174.4231 326.26926 326.26926 23870.119 23870.119 -2656.0562 -2656.0562 16000 -8087.2892 -8087.2892 -8171.5302 -8171.5302 326.02167 326.02167 23816.553 23816.553 1478.9488 1478.9488 Loop time of 20.6963 on 1 procs for 1000 steps with 2000 atoms Performance: 4.175 ns/day, 5.749 hours/ns, 48.318 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.422 | 20.422 | 20.422 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11414 | 0.11414 | 0.11414 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14326 | 0.14326 | 0.14326 | 0.0 | 0.69 Other | | 0.01728 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 749936 ave 749936 max 749936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 749936 Ave neighs/atom = 374.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.760347816378, Press = 14.3545421892319 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8087.2892 -8087.2892 -8171.5302 -8171.5302 326.02167 326.02167 23816.553 23816.553 1478.9488 1478.9488 17000 -8088.2164 -8088.2164 -8173.5817 -8173.5817 330.37251 330.37251 23793.885 23793.885 2852.1881 2852.1881 Loop time of 24.7712 on 1 procs for 1000 steps with 2000 atoms Performance: 3.488 ns/day, 6.881 hours/ns, 40.369 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.56 | 24.56 | 24.56 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051581 | 0.051581 | 0.051581 | 0.0 | 0.21 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14533 | 0.14533 | 0.14533 | 0.0 | 0.59 Other | | 0.01448 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8733 ave 8733 max 8733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 753440 ave 753440 max 753440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753440 Ave neighs/atom = 376.72 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.733414877787, Press = -0.0206665616864773 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8088.2164 -8088.2164 -8173.5817 -8173.5817 330.37251 330.37251 23793.885 23793.885 2852.1881 2852.1881 18000 -8085.6454 -8085.6454 -8171.9729 -8171.9729 334.09652 334.09652 23856.428 23856.428 -1268.271 -1268.271 Loop time of 22.3691 on 1 procs for 1000 steps with 2000 atoms Performance: 3.862 ns/day, 6.214 hours/ns, 44.705 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.127 | 22.127 | 22.127 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051194 | 0.051194 | 0.051194 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15567 | 0.15567 | 0.15567 | 0.0 | 0.70 Other | | 0.03472 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754572 ave 754572 max 754572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754572 Ave neighs/atom = 377.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.599132967123, Press = 0.636274283260837 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8085.6454 -8085.6454 -8171.9729 -8171.9729 334.09652 334.09652 23856.428 23856.428 -1268.271 -1268.271 19000 -8087.1317 -8087.1317 -8173.0395 -8173.0395 332.47188 332.47188 23842.61 23842.61 -439.38028 -439.38028 Loop time of 22.2523 on 1 procs for 1000 steps with 2000 atoms Performance: 3.883 ns/day, 6.181 hours/ns, 44.939 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 | 22.019 | 22.019 | 22.019 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071502 | 0.071502 | 0.071502 | 0.0 | 0.32 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.12701 | 0.12701 | 0.12701 | 0.0 | 0.57 Other | | 0.03493 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 750918 ave 750918 max 750918 min Histogram: 1 0 0 00 0 0 0 Total # of neighbors = 755364 Ave neighs/atom = 377.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.938089662644, Press = 4.33819193254024 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8098.6954 -8098.6954 -8179.3654 -8179.3654 312.20099 312.20099 23793.057 23793.057 1931.087 1931.087 20000 -8097.9296 -8097.9296 -8179.6693 -8179.6693 316.34112 316.34112 23792.927 23792.927 1931.4166 1931.4166 Loop time of 22.6032 on 1 procs for 1000 steps with 2000 atoms Performance: 3.822 ns/day, 6.279 hours/ns, 44.242 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.351 | 22.351 | 22.351 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11167 | 0.11167 | 0.11167 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12609 | 0.12609 | 0.12609 | 0.0 | 0.56 Other | | 0.0148 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 755830 ave 755830 max 755830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755830 Ave neighs/atom = 377.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.915177891821, Press = 1.10575860176219 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8097.9296 -8097.9296 -8179.6693 -8179.6693 316.34112 316.34112 23792.927 23792.927 1931.4166 1931.4166 21000 -8098.8504 -8098.8504 -8178.7407 -8178.7407 309.18364 309.18364 23797.676 23797.676 1628.4093 1628.4093 Loop time of 23.3731 on 1 procs for 1000 steps with 2000 atoms Performance: 3.697 ns/day, 6.493 hours/ns, 42.784 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.139 | 23.139 | 23.139 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093879 | 0.093879 | 0.093879 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12594 | 0.12594 | 0.12594 | 0.0 | 0.54 Other | | 0.0147 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 755996 ave 755996 max 755996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755996 Ave neighs/atom = 377.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.961570503271, Press = -0.484128194219716 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8098.8504 -8098.8504 -8178.7407 -8178.7407 309.18364 309.18364 23797.676 23797.676 1628.4093 1628.4093 22000 -8093.4799 -8093.4799 -8176.7884 -8176.7884 322.41241 322.41241 23817.068 23817.068 729.59517 729.595178 Loop time of 25.7314 on 1 procs for 1000 steps with 2000 atoms Performance: 3.358 ns/day, 7.148 hours/ns, 38.863 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.357 | 25.357 | 25.357 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13513 | 0.13513 | 0.13513 | 0.0 | 0.53 Output | 0.0073509 | 0.0073509 | 0.0073509 | 0.0 | 0.03 Modify | 0.18668 | 0.18668 | 0.18668 | 0.0 | 0.73 Other | | 0.04478 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756664 ave 756664 max 756664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756664 Ave neighs/atom = 378.332 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.304832147877, Press = 5.60203777204957 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8109.564 -8109.564 -8185.2022 -8185.2022 292.72774 292.72774 23757.652 23757.652 3288.4978 3288.4978 23000 -8107.6193 -8107.6193 -8184.4803 -8184.4803 297.46005 297.46005 23766.784 23766.784 2866.0748 2866.0748 Loop time of 28.523 on 1 procs for 1000 steps with 2000 atoms Performance: 3.029 ns/day, 7.923 hours/ns, 35.059 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.159 | 28.159 | 28.159 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18091 | 0.18091 | 0.18091 | 0.0 | 0.63 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16779 | 0.16779 | 0.16779 | 0.0 | 0.59 Other | | 0.01495 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 758020 ave 758020 max 758020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758020 Ave neighs/atom = 379.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.323278637774, Press = 7.53063542247625 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8107.6193 -8107.6193 -8184.4803 -8184.4803 297.46005 297.46005 23766.784 23766.784 2866.0748 2866.0748 24000 -8104.7045 -8104.7045 -8181.3526 -8181.3526 296.63644 296.63644 23809.344 23809.344 315.62526 315.62526 Loop time of 28.4567 on 1 procs for 1000 steps with 2000 atoms Performance: 3.036 ns/day, 7.905 hours/ns, 35.141 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.163 | 28.163 | 28.163 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15309 | 0.15309 | 0.15309 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12572 | 0.12572 | 0.12572 | 0.0 | 0.44 Other | | 0.01468 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757508 ave 757508 max 757508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757508 Ave neighs/atom = 378.754 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.354605203435, Press = 5.08781483894405 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8104.7045 -8104.7045 -8181.3526 -8181.3526 296.63644 296.63644 23809.344 23809.344 315.62526 315.62526 25000 -8110.7854 -8110.7854 -8185.5016 -8185.5016 289.15942 289.15942 23810.99 23810.99 -470.14303 -470.14303 Loop time of 28.1597 on 1 procs for 1000 steps with 2000 atoms Performance: 3.068 ns/day, 7.822 hours/ns, 35.512 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.856 | 27.856 | 27.856 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074416 | 0.074416 | 0.074416 | 0.0 | 0.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1745 | 0.1745 | 0.1745 | 0.0 | 0.62 Other | | 0.05474 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754430 ave 754430 max 754430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754430 Ave neighs/atom = 377.215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.420610823198, Press = 4.01036873750198 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8110.7854 -8110.7854 -8185.5016 -8185.5016 289.15942 289.15942 23810.99 23810.99 -470.14303 -470.14303 26000 -8109.9501 -8109.9501 -8185.227 -8185.227 291.32933 291.32933 23820.174 23820.174 -1067.8843 -1067.8843 Loop time of 27.1963 on 1 procs for 1000 steps with 2000 atoms Performance: 3.177 ns/day, 7.555 hours/ns, 36.770 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.853 | 26.853 | 26.853 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091805 | 0.091805 | 0.091805 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21591 | 0.21591 | 0.21591 | 0.0 | 0.79 Other | | 0.03523 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754592 ave 754592 max 754592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754592 Ave neighs/atom = 377.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.367996278891, Press = 3.5797309797184 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8109.9501 -8109.9501 -8185.227 -8185.227 291.32933 291.32933 23820.174 23820.174 -1067.8843 -1067.8843 27000 -8109.0283 -8109.0283 -8185.6092 -8185.6092 296.37609 296.37609 23844.078 23844.078 -2707.1711 -2707.1711 Loop time of 23.8478 on 1 procs for 1000 steps with 2000 atoms Performance: 3.623 ns/day, 6.624 hours/ns, 41.933 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.595 | 23.595 | 23.595 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092582 | 0.092582 | 0.092582 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14553 | 0.14553 | 0.14553 | 0.0 | 0.61 Other | | 0.01465 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 753914 ave 753914 max 753914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753914 Ave neighs/atom = 376.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.379237277972, Press = 1.52294123570619 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8109.0283 -8109.0283 -8185.6092 -8185.6092 296.37609 296.37609 23844.078 23844.078 -2707.1711 -2707.1711 28000 -8108.8496 -8108.8496 -8183.9837 -8183.9837 290.77684 290.77684 23846.681 23846.681 -2716.7459 -2716.7459 Loop time of 22.9021 on 1 procs for 1000 steps with 2000 atoms Performance: 3.773 ns/day, 6.362 hours/ns, 43.664 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.647 | 22.647 | 22.647 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073101 | 0.073101 | 0.073101 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16651 | 0.16651 | 0.16651 | 0.0 | 0.73 Other | | 0.01514 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752314 ave 752314 max 752314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752314 Ave neighs/atom = 376.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.257158334559, Press = -0.68472008603959 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8108.8496 -8108.8496 -8183.9837 -8183.9837 290.77684 290.77684 23846.681 23846.681 -2716.7459 -2716.7459 29000 -8110.6444 -8110.6444 -8185.1266 -8185.1266 288.25359 288.25359 23815.317 23815.317 -764.53436 -764.53436 Loop time of 21.1566 on 1 procs for 1000 steps with 2000 atoms Performance: 4.084 ns/day, 5.877 hours/ns, 47.266 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.922 | 20.922 | 20.922 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.00.0 | 0.00 Comm | 0.072018 | 0.072018 | 0.072018 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17226 | 0.17226 | 0.17226 | 0.0 | 0.81 Other | | 0.01494 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754970 ave 754970 max 754970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754970 Ave neighs/atom = 377.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.357449723891, Press = 0.947825750637945 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8096.3249 -8096.3249 -8178.4324 -8178.4324 317.76478 317.76478 23790.98 23790.98 2268.4124 2268.4124 30000 -8100.9857 -8100.9857 -8179.4436 -8179.4436 303.64024 303.64024 23772.688 23772.688 3175.9726 3175.9726 Loop time of 19.1227 on 1 procs for 1000 steps with 2000 atoms Performance: 4.518 ns/day, 5.312 hours/ns, 52.294 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.89 | 18.89 | 18.89 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091645 | 0.091645 | 0.091645 | 0.0 | 0.48 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12639 | 0.12639 | 0.12639 | 0.0 | 0.66 Other | | 0.01466 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754776 ave 754776 max 754776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754776 Ave neighs/atom = 377.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.360896507399, Press = -2.45687110085703 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8100.9857 -8100.9857 -8179.4436 -8179.4436 303.64024 303.64024 23772.688 23772.688 3175.9726 3175.9726 31000 -8098.592 -8098.592 -8179.1343 -8179.1343 311.70705 311.70705 23818.365 23818.365 116.03759 116.03759 Loop time of 20.8573 on 1 procs for 1000 steps with 2000 atoms Performance: 4.142 ns/day, 5.794 hours/ns, 47.945 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.576 | 20.576 | 20.576 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073071 | 0.073071 | 0.073071 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17303 | 0.17303 | 0.17303 | 0.0 | 0.83 Other | | 0.03502 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756932 ave 756932 max 756932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756932 Ave neighs/atom = 378.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.349049365465, Press = -2.20056673569511 Setting up Vertting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8127.7612 -8127.7612 -8194.438 -8194.438 258.04633 258.04633 23777.499 23777.499 311.78941 311.78941 32000 -8128.1252 -8128.1252 -8193.4805 -8193.4805 252.932 252.932 23777.101 23777.101 412.36858 412.36858 Loop time of 22.0762 on 1 procs for 1000 steps with 2000 atoms Performance: 3.914 ns/day, 6.132 hours/ns, 45.298 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.88 | 21.88 | 21.88 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092135 | 0.092135 | 0.092135 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.088871 | 0.088871 | 0.088871 | 0.0 | 0.40 Other | | 0.01527 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757500 ave 757500 max 757500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757500 Ave neighs/atom = 378.75 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.331167471591, Press = -4.69261696165791 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8128.1252 -8128.1252 -8193.4805 -8193.4805 252.932 252.932 23777.101 23777.101 412.36858 412.36858 33000 -8129.5154 -8129.5154 -8195.0067 -8195.0067 253.45792 253.45792 23801.258 23801.258 -1438.505 -1438.505 Loop time of 23.985 on 1 procs for 1000 steps with 2000 atoms Performance: 3.602 ns/day, 6.662 hours/ns, 41.693 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.61 | 23.61 | 23.61 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1327 | 0.1327 | 0.1327 | 0.0 | 0.55 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20788 | 0.20788 | 0.20788 | 0.0 | 0.87 Other | | 0.03478 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757388 ave 757388 max 757388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757388 Ave neighs/atom = 378.694 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.347678175954, Press = 0.344040866743163 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8129.5154 -8129.5154 -8195.0067 -8195.0067 253.45792 253.45792 23801.258 23801.258 -1438.505 -1438.505 34000 -8127.7549 -8127.7549 -8193.2922 -8193.2922 253.63647 253.63647 23770.556 23770.556 957.77667 957.77667 Loop time of 22.4011 on 1 procs for 1000 steps with 2000 atoms Performance: 3.857 ns/day, 6.223 hours/ns, 44.641 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP g breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.776 | 18.776 | 18.776 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052785 | 0.052785 | 0.052785 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20875 | 0.20875 | 0.20875 | 0.0 | 1.10 Other | | 0.01511 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752126 ave 752126 max 752126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752126 Ave neighs/atom = 376.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.105948591997, Press = 0.229229136223829 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8088.605 -8088.605 -8171.9387 -8171.9387 322.51016 322.51016 23829.83 23829.83 404.47304 404.47304 35000 -8084.159 -8084.159 -8171.6149 -8171.6149 338.46364 338.46364 23856.085 23856.085 -1121.7745 -1121.7745 Loop time of 23.7275 on 1 procs for 1000 steps with 2000 atoms Performance: 3.641 ns/day, 6.591 hours/ns, 42.145 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.472 | 23.472 | 23.472 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093449 | 0.093449 | 0.093449 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12753 | 0.12753 | 0.12753 | 0.0 | 0.54 Other | | 0.03494 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752360 ave 752360 max 752360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752360 Ave neighs/atom = 376.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.201825317217, Press = 1.13743378781073 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8084.159 -8084.159 -8171.6149 -8171.6149 338.46364 338.46364 23856.085 23856.085 -1121.7745 -1121.7745 36000 -8090.0728 -8090.0728 -8173.5834 -8173.5834 323.19472 323.19472 23821.768 23821.768 776.15315 776.15315 Loop time of 21.3498 on 1 procs for 1000 steps with 2000 atoms Performance: 4.047 ns/day, 5.930 hours/ns, 46.839 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.074 | 21.074 | 21.074 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11235 | 0.11235 | 0.11235 | 0.0 | 0.53 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14863 | 0.14863 | 0.14863 | 0.0 | 0.70 Other | | 0.01505 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 stogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757164 ave 757164 max 757164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757164 Ave neighs/atom = 378.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.385701835994, Press = -1.38586873507542 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8126.6315 -8126.6315 -8192.2792 -8192.2792 254.0635 254.0635 23770.462 23770.462 1068.7198 1068.7198 37000 -8131.5589 -8131.5589 -8196.0233 -8196.0233 249.48388 249.48388 23805.734 23805.734 -1971.3588 -1971.3588 Loop time of 21.0392 on 1 procs for 1000 steps with 2000 atoms Performance: 4.107 ns/day, 5.844 hours/ns, 47.530 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.783 | 20.783 | 20.783 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073073 | 0.073073 | 0.073073 | 0.0 | 0.35 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.168 | 0.168 | 0.168 | 0.0 | 0.80 Other | | 0.01503 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757906 ave 757906 max 757906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757906 Ave neighs/atom = 378.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.424847188156, Press = -3.12541940853242 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8131.5589 -8131.5589 -8196.0233 -8196.0233 249.48388 249.48388 23805.734 23805.734 -1971.3588 -1971.3588 38000 -8129.5119 -8129.5119 -8194.9518 -8194.9518 253.25921 253.25921 23758.602 23758.602 1541.854 1541.854 Loop time of 20.948 on 1 procs for 1000 steps with 2000 atoms Performance: 4.124 ns/day, 5.819 hours/ns, 47.737 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.671 | 20.671 | 20.671 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093247 | 0.093247 | 0.093247 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14805 | 0.14805 | 0.14805 | 0.0 | 0.71 Other | | 0.0355 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756048 ave 756048 max 756048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756048 Ave neighs/atom = 378.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.421970930808, Press = 0.884556402561365 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8129.5119 -8129.5119 -8194.9518 -8194.9518 253.25921 253.25921 23758.602 23758.602 1541.854 1541.854 39000 -8127.6613 -8127.6613 -8194.3251 -8194.3251 257.99605 257.99605 23784.572 23784.572 -180.43253 -180.43253 Loop time of 22.0187 on 1 procs for 1000 steps with 2000 atoms Performance: 3.924 ns/day, 6.116 hours/ns, 45.416 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.762 | 21.762 | 21.762 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072815 | 0.072815 | 0.072815 | 0.0 | 0.33 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.14827 | 0.14827 | 0.14827 | 0.0 | 0.67 Other | | 0.03522 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 760184 ave 760184 max 760184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760184 Ave neighs/atom = 380.092 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.406408116504, Press = -3.27223295258112 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8127.6613 -8127.6613 -8194.3251 -8194.3251 257.99605 257.99605 23784.572 23784.572 -180.43253 -180.43253 40000 -8130.8017 -8130.8017 -8195.4108 -8195.4108 250.04425 250.04425 23790.466 23790.466 -812.56422 -812.56422 Loop time of 21.937 on 1 procs for 1000 steps with 2000 atoms Performance: 3.939 ns/day, 6.094 hours/ns, 45.585 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.681 | 21.681 | 21.681 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072951 | 0.072951 | 0.072951 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16816 | 0.16816 | 0.16816 | 0.0 | 0.77 Other | | 0.01497 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757382 ave 757382 max 757382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757382 Ave neighs/atom = 378.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.380897714245, Press = -0.160458018761727 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8130.8017 -8130.8017 -8195.4108 -8195.4108 250.04425 250.04425 23790.466 23790.466 -812.56422 -812.56422 41000 -8128.9361 -8128.9361 -8195.1668 -8195.1668 256.31945 256.31945 23763.662 23763.662 1175.3067 1175.3067 Loop time of 21.8677 on 1 procs for 1000 steps with 2000 atoms Performance: 3.951 ns/day, 6.074 hours/ns, 45.730 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.572 | 21.572 | 21.572 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11237 | 0.11237 | 0.11237 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14754 | 0.14754 | 0.14754 | 0.0 | 0.67 Other | | 0.03584 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756772 ave 756772 max 756772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756772 Ave neighs/atom = 378.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.338307316204, Press = -1.98011899341226 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8128.9361 -8128.9361 -8195.1668 -8195.1668 256.31945 256.31945 23763.662 23763.662 1175.3067 1175.3067 42000 -8126.8231 -8126.8231 -8194.1619 -8194.1619 260.60792 260.60792 23812.412 23812.412 -2070.4518 -2070.4518 Loop time of 22.0474 on 1 procs for 1000 steps with 2000 atoms Performance: 3.919 ns/day, 6.124 hours/ns, 45.357 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.759 | 21.759 | 21.759 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093163 | 0.093163 | 0.093163 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1782 | 0.1782 | 0.1782 | 0.0 | 0.81 Other | | 0.01676 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 758322 ave 758322 max 758322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758322 Ave neighs/atom = 379.161 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.29377196608, Press = -0.960102403442453 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8126.8231 -8126.8231 -8194.1619 -8194.1619 260.60792 260.60792 23812.412 23812.412 -2070.4518 -2070.4518 43000 -8128.3086 -8128.3086 -8194.3388 -8194.3388 255.54403 255.54403 23740.576 23740.576 2931.2437 2931.2437 Loop time of 26.6981 on 1 procs for 1000 steps with 2000 atoms Performance: 3.236 ns/day, 7.416 hours/ns, 37.456 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 | 26.409 | 26.409 | 26.409 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083074 | 0.083074 | 0.083074 | 0.0 | 0.31 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19025 | 0.19025 | 0.19025 | 0.0 | 0.71 Other | | 0.01556 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754802 ave 754802 max 754802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754802 Ave neighs/atom = 377.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.334733151149, Press = -0.751755725582207 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step Tal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8099.1674 -8099.1674 -8180.2243 -8180.2243 313.69847 313.69847 23837.066 23837.066 -1267.164 -1267.164 44000 -8097.3355 -8097.3355 -8178.2894 -8178.2894 313.30018 313.30018 23822.719 23822.719 -28.366546 -28.366546 Loop time of 25.9479 on 1 procs for 1000 steps with 2000 atoms Performance: 3.330 ns/day, 7.208 hours/ns, 38.539 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.54 | 25.54 | 25.54 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092907 | 0.092907 | 0.092907 | 0.0 | 0.36 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.27911 | 0.27911 | 0.27911 | 0.0 | 1.08 Other | | 0.03553 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752330 ave 752330 max 752330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752330 Ave neighs/atom = 376.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.510399239056, Press = 2.6057467225013 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8097.3355 -8097.3355 -8178.2894 -8178.2894 313.30018 313.30018 23822.719 23822.719 -28.366546 -28.366546 45000 -8098.8929 -8098.8929 -8179.7139 -8179.7139 312.78584 312.78584 23788.178 23788.178 2177.1234 2177.1234 Loop time of 28.6924 on 1 procs for 1000 steps with 2000 atoms Performance: 3.011 ns/day, 7.970 hours/ns, 34.852 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.403 | 28.403 | 28.403 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053589 | 0.053589 | 0.053589 | 0.0 | 0.19 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20026 | 0.20026 | 0.20026 | 0.0 | 0.70 Other | | 0.03549 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8737 ave 8737 max 8737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 753234 ave 753234 max 753234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753234 Ave neighs/atom = 376.617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.485988077291, Press = 3.37014351048043 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8098.8929 -8098.8929 -8179.7139 -8179.7139 312.78584 312.78584 23788.178 23788.178 2177.1234 2177.1234 46000 -8096.8644 -8096.8644 -8177.332 -8177.332 311.41794 311.41794 23761.539 23761.539 4315.5618 4315.5618 Loop time of 28.5232 on 1 procs for 1000 steps with 2000 atoms Performance: 3.029 ns/day, 7.923 hours/ns, 35.059 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.205 | 28.205 | 28.205 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073466 | 0.073466 | 0.073466 | 0.0 | 0.26 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20942 | 0.20942 | 0.20942 | 0.0 | 0.73 Other | | 0.0349 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 755382 ave 755382 max 755382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755382 Ave neighs/atom = 377.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.504069753101, Press = 2.06927058992463 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8096.8644 -8096.8644 -8177.332 -8177.332 311.41794 311.41794 23761.539 23761.539 4315.5618 4315.5618 47000 -8098.5741 -8098.5741 -8179.6436 -8179.6436 313.74742 313.74742 23804.145 23804.145 1080.1545 1080.1545 Loop time of 28.3317 on 1 procs for 1000 steps with 2000 atoms Performance: 3.050 ns/day, 7.870 hours/ns, 35.296 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.042 | 28.042 | 28.042 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14357 | 0.14357 | 0.14357 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13107 | 0.13107 | 0.13107 | 0.0 | 0.46 Other | | 0.01537 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757400 ave 757400 max 757400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757400 Ave neighs/atom = 378.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.476282073654, Press = 0.947301069971832 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8098.5741 -8098.5741 -8179.6436 -8179.6436 313.74742 313.74742 23804.145 23804.145 1080.1545 1080.1545 48000 -8098.01 -8098.01 -8179.5607 -8179.5607 315.60933 315.60933 23819.773 23819.773 -38.538718 -38.538718 Loop time of 29.2327 on 1 procs for 1000 steps with 2000 atoms Performance: 2.956 ns/day, 8.120 hours/ns, 34.208 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.931 | 28.931 | 28.931 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08588 | 0.08588 | 0.08588 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20048 | 0.20048 | 0.20048 | 0.0 | 0.69 Other | | 0.01553 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754538 ave 754538 max 754538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754538 Ave neighs/atom = 377.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.483848029248, Press = 0.435646406702311 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8098.01 -8098.01 -8179.5607 -8179.5607 315.60933 315.60933 23819.773 23819.773 -38.538718 -38.538718 49000 -8098.56 -8098.56 -8179.4103 -8179.4103 312.89888 312.89888 23835.262 23835.262 -1070.0866 -1070.0866 Loop time of 32.2038 on 1 procs for 1000 steps with 2000 atoms Performance: 2.683 ns/day, 8.945 hours/ns, 31.052 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.786 | 31.786 | 31.786 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11504 | 0.11504 | 0.11504 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28646 | 0.28646 | 0.28646 | 0.0 | 0.89 Other | | 0.01585 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 753268 ave 753268 max 753268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753268 Ave neighs/atom = 376.634 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.516427544322, Press = 0.171118768165784 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8098.56 -8098.56 -8179.4103 -8179.4103 312.89888 312.89888 23835.262 23835.262 -1070.0866 -1070.0866 50000 -8097.6529 -8097.6529 -8178.7686 -8178.7686 313.92628 313.92628 23874.076 23874.076 -3735.5242 -3735.5242 Loop time of 31.3534 on 1 procs for 1000 steps with 2000 atoms Performance: 2.756 ns/day, 8.709 hours/ns, 31.894 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.965 | 30.965 | 30.965 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067923 | 0.067923 | 0.067923 | 0.0 | 0.22 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.27452 | 0.27452 | 0.27452 | 0.0 | 0.88 Other | | 0.04541 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752018 ave 752018 max 752018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752018 Ave neighs/atom = 376.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.501337288041, Press = 0.359135720359924 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8097.6529 -8097.6529 -8178.7686 -8178.7686 313.92628 313.92628 23874.076 23874.076 -3735.5242 -3735.5242 51000 -8099.9969 -8099.9969 -8178.2462 -8178.2462 302.83297 302.83297 23876.034 23876.034 -3847.3036 -3847.3036 Loop time of 32.3576 on 1 procs for 1000 steps with 2000 atoms Performance: 2.670 ns/day, 8.988 hours/ns, 30.905 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.939 | 31.939 | 31.939 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10463 | 0.10463 | 0.10463 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29844 | 0.29844 | 0.29844 | 0.0 | 0.92 Other | | 0.01559 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 749462 ave 749462 max 749462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 749462 Ave neighs/atom = 374.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.422978677317, Press = 2.24502175797696 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8099.9969 -8099.9969 -8178.2462 -8178.2462 302.83297 302.83297 23876.034 23876.034 -3847.3036 -3847.3036 52000 -8100.0663 -8100.0663 -8179.9867 -8179.9867 309.30047 309.30047 23825.483 23825.483 -525.19245 -525.19245 Loop time of 32.2591 on 1 procs for 1000 steps with 2000 atoms Performance: 2.678 ns/day, 8.961 hours/ns, 30.999 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.919 | 31.919 | 31.919 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1138 | 0.1138 | 0.1138 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19051 | 0.19051 | 0.19051 | 0.0 | 0.59 Other | | 0.03614 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8737 ave 8737 max 8737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 749142 ave 749142 max 749142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 749142 Ave neighs/atom = 374.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.413712375339, Press = 1.89174445245695 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8100.0663 -8100.0663 -8179.9867 -8179.9867 309.30047 309.30047 23825.483 23825.483 -525.19245 -525.19245 53000 -8100.6421 -8100.6421 -8181.1163 -8181.1163 311.44352 311.44352 23815.841 23815.841 23.531967 23.531967 Loop time of 31.5692 on 1 procs for 1000 steps with 2000 atoms Performance: 2.737 ns/day, 8.769 hours/ns, 31.676 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.169 | 31.169 | 31.169 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16383 | 0.16383 | 0.16383 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20111 | 0.20111 | 0.20111 | 0.0 | 0.64 Other | | 0.03557 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8739 ave 8739 max 8739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752494 ave 752494 max 752494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752494 Ave neighs/atom = 376.247 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.401691905153, Press = 1.95664392840662 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8100.6421 -8100.6421 -8181.1163 -8181.1163 311.44352 311.44352 23815.841 23815.841 23.531967 23.531967 54000 -8094.9566 -8094.9566 -8176.1507 -8176.1507 314.22953 314.22953 23803.758 23803.758 1606.3504 1606.3504 Loop time of 30.0866 on 1 procs for 1000 steps with 2000 atoms Performance: 2.872 ns/day, 8.357 hours/ns, 33.237 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.675 | 29.675 | 29.675 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10529 | 0.10529 | 0.10529 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25052 | 0.25052 | 0.25052 | 0.0 | 0.83 Other | | 0.0555 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8737 ave 8737 max 8737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752674 ave 752674 max 752674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752674 Ave neighs/atom = 376.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.41274031477, Press = 1.76395690453252 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8094.9566 -8094.9566 -8176.1507 -8176.1507 314.22953 314.22953 23803.758 23803.758 1606.3504 1606.3504 55000 -8098.4207 -8098.4207 -8181.1144 -8181.1144 320.03333 320.03333 23768.796 23768.796 3484.8701 3484.8701 Loop time of 31.4627 on 1 procs for 1000 steps with 2000 atoms Performance: 2.746 ns/day, 8.740 hours/ns, 31.784 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.087 | 31.087 | 31.087 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094383 | 0.094383 | 0.094383 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24555 | 0.24555 | 0.24555 | 0.0 | 0.78 Other | | 0.03564 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754116 ave 754116 max 754116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754116 Ave neighs/atom = 377.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.432731360861, Press = 1.23983016824757 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8098.4207 -8098.4207 -8181.1144 -8181.1144 320.03333 320.03333 23768.796 23768.796 3484.8701 3484.8701 56000 -8101.0916 -8101.0916 -8181.4285 -8181.4285 310.91199 310.91199 23781.692 23781.692 2368.5528 2368.5528 Loop time of 33.2189 on 1 procs for 1000 steps with 2000 atoms Performance: 2.601 ns/day, 9.227 hours/ns, 30.103 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.802 | 32.802 | 32.802 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1336 | 0.1336 | 0.1336 | 0.0 | 0.40 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23568 | 0.23568 | 0.23568 | 0.0 | 0.71 Other | | 0.0472 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756772 ave 756772 max 756772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756772 Ave neighs/atom = 378.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.444826131229, Press = -0.181574822158175 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8101.0916 -8101.0916 -8181.4285 -8181.4285 310.91199 310.91199 23781.692 23781.692 2368.5528 2368.5528 57000 -8096.7578 -8096.7578 -8177.9756 -8177.9756 314.32156 314.32156 23819.334 23819.334 280.98579 280.98579 Loop time of 29.2538 on 1 procs for 1000 steps with 2000 atoms Performance: 2.953 ns/day, 8.126 hours/ns, 34.184 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.786 | 28.786 | 28.786 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12373 | 0.12373 | 0.12373 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32906 | 0.32906 | 0.32906 | 0.0 | 1.12 Other | | 0.01525 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 755556 ave 755556 max 755556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755556 Ave neighs/atom = 377.778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.396602079933, Press = 0.49421189674116 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8096.7578 -8096.7578 -8177.9756 -8177.9756 314.32156 314.32156 23819.334 23819.334 280.98579 280.98579 58000 -8099.722 -8099.722 -8179.2165 -8179.2165 307.65162 307.65162 23826.343 23826.343 -412.73192 -412.73192 Loop time of 34.8872 on 1 procs for 1000 steps with 2000 atoms Performance: 2.477 ns/day, 9.691 hours/ns, 28.664 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.413 | 34.413 | 34.413 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19523 | 0.19523 | 0.19523 | 0.0 | 0.56 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.22293 | 0.22293 | 0.22293 | 0.0 | 0.64 Other | | 0.05563 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752946 ave 752946 max 752946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752946 Ave neighs/atom = 376.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.359005395266, Press = 0.796351927122177 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8099.722 -8099.722 -8179.2165 -8179.2165 307.65162 307.65162 23826.343 23826.343 -412.73192 -412.73192 59000 -8095.1593 -8095.1593 -8177.5371 -8177.5371 318.81031 318.81031 23830.402 23830.402 -379.22724 -379.22724 Loop time of 38.602 on 1 procs for 1000 steps with 2000 atoms Performance: 2.238 ns/day, 10.723 hours/ns, 25.905 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.129 | 38.129 | 38.129 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17565 | 0.17565 | 0.17565 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23205 | 0.23205 | 0.23205 | 0.0 | 0.60 Other | | 0.06567 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752534 ave 752534 max 752534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752534 Ave neighs/atom = 376.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.366577719248, Press = 1.08824568572263 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8095.1593 -8095.1593 -8177.5371 -8177.5371 318.81031 318.81031 23830.402 23830.402 -379.22724 -379.22724 60000 -8098.3328 -8098.3328 -8178.635 -8178.635 310.77763 310.77763 23829.374 23829.374 -591.41536 -591.41536 Loop time of 35.8094 on 1 procs for 1000 steps with 2000 atoms Performance: 2.413 ns/day, 9.947 hours/ns, 27.926 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.253 | 35.253 | 35.253 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22145 | 0.22145 | 0.22145 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26278 | 0.26278 | 0.26278 | 0.0 | 0.73 Other | | 0.0722 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752810 ave 752810 max 752810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752810 Ave neighs/atom = 376.405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.391271221425, Press = 1.67247670291081 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8098.3328 -8098.3328 -8178.635 -8178.635 310.77763 310.77763 23829.374 23829.374 -591.41536 -591.41536 61000 -8099.0147 -8099.0147 -8178.7681 -8178.7681 308.6539 308.6539 23815.295 23815.295 367.47963 367.47963 Loop time of 38.9475 on 1 procs for 1000 steps with 2000 atoms Performance: 2.218 ns/day, 10.819 hours/ns, 25.676 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.486 | 38.486 | 38.486 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17437 | 0.17437 | 0.17437 | 0.0 | 0.45 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.21101 | 0.21101 | 0.21101 | 0.0 | 0.54 Other | | 0.07597 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8739 ave 8739 max 8739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752334 ave 752334 max 752334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752334 Ave neighs/atom = 376.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.430845420644, Press = 2.02927966148688 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8099.0147 -8099.0147 -8178.7681 -8178.7681 308.6539 308.6539 23815.295 23815.295 367.47963 367.47963 62000 -8096.5484 -8096.5484 -8179.5647 -8179.5647 321.28165 321.28165 23799.851 23799.851 1469.8206 1469.8206 Loop time of 39.4582 on 1 procs for 1000 steps with 2000 atoms Performance: 2.190 ns/day, 10.961 hours/ns, 25.343 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.057 | 39.057 | 39.057 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13413 | 0.13413 | 0.13413 | 0.0 | 0.34 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.21145 | 0.21145 | 0.21145 | 0.0 | 0.54 Other | | 0.05547 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 753042 ave 753042 max 753042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753042 Ave neighs/atom = 376.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.436948258259, Press = 1.6578340440364 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8096.5484 -8096.5484 -8179.5647 -8179.5647 321.28165 321.28165 23799.851 23799.851 1469.8206 1469.8206 63000 -8100.8026 -8100.8026 -8178.7952 -8178.7952 301.83927 301.83927 23782.062 23782.062 2611.3695 2611.3695 Loop time of 38.8092 on 1 procs for 1000 steps with 2000 atoms Performance: 2.226 ns/day, 10.780 hours/ns, 25.767 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.348 | 38.348 | 38.348 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15267 | 0.15267 | 0.15267 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.273 | 0.273 | 0.273 | 0.0 | 0.70 Other | | 0.03553 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754584 ave 754584 max 754584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754584 Ave neighs/atom = 377.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.406991686098, Press = 1.06684352091783 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8100.8026 -8100.8026 -8178.7952 -8178.7952 301.83927 301.83927 23782.062 23782.062 2611.3695 2611.3695 64000 -8097.6255 -8097.6255 -8179.9745 -8179.9745 318.69927 318.69927 23785.494 23785.494 2412.5132 2412.5132 Loop time of 38.9665 on 1 procs for 1000 steps with 2000 atoms Performance: 2.217 ns/day, 10.824 hours/ns, 25.663 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.485 | 38.485 | 38.485 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17435 | 0.17435 | 0.17435 | 0.0 | 0.45 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.27104 | 0.27104 | 0.27104 | 0.0 | 0.70 Other | | 0.03571 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8743 ave 8743 max 8743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 755462 ave 755462 max 755462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755462 Ave neighs/atom = 377.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.394622598077, Press = 0.207627612573589 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8097.6255 -8097.6255 -8179.9745 -8179.9745 318.69927 318.69927 23785.494 23785.494 2412.5132 2412.5132 65000 -8098.5124 -8098.5124 -8179.4902 -8179.4902 313.39254 313.39254 23810.819 23810.819 687.60303 687.60303 Loop time of 36.3206 on 1 procs for 1000 steps with 2000 atoms Performance: 2.379 ns/day, 10.089 hours/ns, 27.533 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.941 | 35.941 | 35.941 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09354 | 0.09354 | 0.09354 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25046 | 0.25046 | 0.25046 | 0.0 | 0.69 Other | | 0.03547 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 755718 ave 755718 max 755718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755718 Ave neighs/atom = 377.859 Neighbor list builds = 0 Dangerous builds = 0 23821.2442999683 LAMMPS calculation completed