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 = 2.86385 2.86385 2.86385 Created orthogonal box = (0 0 0) to (28.6385 28.6385 28.6385) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.00022316 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 23488.2210722736 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 8.294 | 8.294 | 8.294 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8268.405 -8268.405 -8354.488 -8354.488 333.15 333.15 23488.221 23488.221 3914.5995 3914.5995 1000 -8181.5529 -8181.5529 -8269.1388 -8269.1388 338.96673 338.96673 23727.426 23727.426 -1137.4389 -1137.4389 Loop time of 94.7211 on 1 procs for 1000 steps with 2000 atoms Performance: 0.912 ns/day, 26.311 hours/ns, 10.557 timesteps/s 26.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.077 | 94.077 | 94.077 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26209 | 0.26209 | 0.26209 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30458 | 0.30458 | 0.30458 | 0.0 | 0.32 Other | | 0.07701 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.216e+06 ave 1.216e+06 max 1.216e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1216000 Ave neighs/atom = 608 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) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8181.5529 -8181.5529 -8269.1388 -8269.1388 338.96673 338.96673 23727.426 23727.426 -1137.4389 -1137.4389 2000 -8179.082 -8179.082 -8266.1257 -8266.1257 336.86837 336.86837 23734.939 23734.939 -1354.5442 -1354.5442 Loop time of 100.641 on 1 procs for 1000 steps with 2000 atoms Performance: 0.859 ns/day, 27.956 hours/ns, 9.936 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.861 | 99.861 | 99.861 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26667 | 0.26667 | 0.26667 | 0.0 | 0.26 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.43396 | 0.43396 | 0.43396 | 0.0 | 0.43 Other | | 0.07876 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20532e+06 ave 1.20532e+06 max 1.20532e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205316 Ave neighs/atom = 602.658 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) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8179.082 -8179.082 -8266.1257 -8266.1257 336.86837 336.86837 23734.939 23734.939 -1354.5442 -1354.5442 3000 -8184.0748 -8184.0748 -8266.947 -8266.947 320.72389 320.72389 23691.609 23691.609 1513.314 1513.314 Loop time of 95.978 on 1 procs for 1000 steps with 2000 atoms Performance: 0.900 ns/day, 26.661 hours/ns, 10.419 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.496 | 95.496 | 95.496 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093685 | 0.093685 | 0.093685 | 0.0 | 0.10 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.2825 | 0.2825 | 0.2825 | 0.0 | 0.29 Other | | 0.1057 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20463e+06 ave 1.20463e+06 max 1.20463e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1204628 Ave neighs/atom = 602.314 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) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8184.0748 -8184.0748 -8266.947 -8266.947 320.72389 320.72389 23691.609 23691.609 1513.314 1513.314 4000 -8178.7587 -8178.7587 -8265.7114 -8265.7114 336.51599 336.51599 23701.379 23701.379 1125.7349 1125.7349 Loop time of 95.7947 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.610 hours/ns, 10.439 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.082 | 95.082 | 95.082 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19448 | 0.19448 | 0.19448 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44285 | 0.44285 | 0.44285 | 0.0 | 0.46 Other | | 0.07581 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20598e+06 ave 1.20598e+06 max 1.20598e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205978 Ave neighs/atom = 602.989 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) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8178.7587 -8178.7587 -8265.7114 -8265.7114 336.51599 336.51599 23701.379 23701.379 1125.7349 1125.7349 5000 -8183.6191 -8183.6191 -8270.0729 -8270.0729 334.58509 334.58509 23764.166 23764.166 -3979.7596 -3979.7596 Loop time of 96.054 on 1 procs for 1000 steps with 2000 atoms Performance: 0.899 ns/day, 26.682 hours/ns, 10.411 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.225 | 95.225 | 95.225 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30454 | 0.30454 | 0.30454 | 0.0 | 0.32 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.44862 | 0.44862 | 0.44862 | 0.0 | 0.47 Other | | 0.07605 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20451e+06 ave 1.20451e+06 max 1.20451e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1204506 Ave neighs/atom = 602.253 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 327.713235117728, Press = -456.611119623925 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8183.6191 -8183.6191 -8270.0729 -8270.0729 334.58509 334.58509 23764.166 23764.166 -3979.7596 -3979.7596 6000 -8180.5807 -8180.5807 -8267.4367 -8267.4367 336.1415 336.1415 23720.894 23720.894 -550.75723 -550.75723 Loop time of 96.0003 on 1 procs for 1000 steps with 2000 atoms Performance: 0.900 ns/day, 26.667 hours/ns, 10.417 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.26 | 95.26 | 95.26 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27362 | 0.27362 | 0.27362 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.45042 | 0.45042 | 0.45042 | 0.0 | 0.47 Other | | 0.01589 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.2028e+06 ave 1.2028e+06 max 1.2028e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1202796 Ave neighs/atom = 601.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.172590670873, Press = 96.5143703617769 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8180.5807 -8180.5807 -8267.4367 -8267.4367 336.1415 336.1415 23720.894 23720.894 -550.75723 -550.75723 7000 -8181.0612 -8181.0612 -8265.7492 -8265.7492 327.75164 327.75164 23694.973 23694.973 1511.7793 1511.7793 Loop time of 95.0765 on 1 procs for 1000 steps with 2000 atoms Performance: 0.909 ns/day, 26.410 hours/ns, 10.518 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.157 | 94.157 | 94.157 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33386 | 0.33386 | 0.33386 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45016 | 0.45016 | 0.45016 | 0.0 | 0.47 Other | | 0.1359 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20519e+06 ave 1.20519e+06 max 1.20519e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205192 Ave neighs/atom = 602.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.116210580555, Press = 0.354306568763518 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8181.0612 -8181.0612 -8265.7492 -8265.7492 327.75164 327.75164 23694.973 23694.973 1511.7793 1511.7793 8000 -8180.5581 -8180.5581 -8266.0662 -8266.0662 330.92531 330.92531 23710.843 23710.843 354.31322 354.31322 Loop time of 95.0358 on 1 procs for 1000 steps with 2000 atoms Performance: 0.909 ns/day, 26.399 hours/ns, 10.522 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.266 | 94.266 | 94.266 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36395 | 0.36395 | 0.36395 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.36015 | 0.36015 | 0.36015 | 0.0 | 0.38 Other | | 0.04559 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20582e+06 ave 1.20582e+06 max 1.20582e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205820 Ave neighs/atom = 602.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.596958418801, Press = -5.35568939033275 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8180.5581 -8180.5581 -8266.0662 -8266.0662 330.92531 330.92531 23710.843 23710.843 354.31322 354.31322 9000 -8181.8145 -8181.8145 -8266.627 -8266.627 328.23301 328.23301 23727.727 23727.727 -1035.718 -1035.718 Loop time of 94.7698 on 1 procs for 1000 steps with 2000 atoms Performance: 0.912 ns/day, 26.325 hours/ns, 10.552 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.949 | 93.949 | 93.949 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2942 | 0.2942 | 0.2942 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.48025 | 0.48025 | 0.48025 | 0.0 | 0.51 Other | | 0.04584 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20567e+06 ave 1.20567e+06 max 1.20567e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205668 Ave neighs/atom = 602.834 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.570525548155, Press = -4.87671317495995 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8181.8145 -8181.8145 -8266.627 -8266.627 328.23301 328.23301 23727.727 23727.727 -1035.718 -1035.718 10000 -8178.5319 -8178.5319 -8267.658 -8267.658 344.92723 344.92723 23732.372 23732.372 -1267.6851 -1267.6851 Loop time of 91.1304 on 1 procs for 1000 steps with 2000 atoms Performance: 0.948 ns/day, 25.314 hours/ns, 10.973 timesteps/s 25.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.33 | 90.33 | 90.33 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3234 | 0.3234 | 0.3234 | 0.0 | 0.35 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.37113 | 0.37113 | 0.37113 | 0.0 | 0.41 Other | | 0.1057 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20583e+06 ave 1.20583e+06 max 1.20583e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205830 Ave neighs/atom = 602.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.166951427887, Press = 9.83286382804432 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8178.5319 -8178.5319 -8267.658 -8267.658 344.92723 344.92723 23732.372 23732.372 -1267.6851 -1267.6851 11000 -8181.18 -8181.18 -8268.664 -8268.664 338.57182 338.57182 23672.369 23672.369 2798.8711 2798.8711 Loop time of 91.1098 on 1 procs for 1000 steps with 2000 atoms Performance: 0.948 ns/day, 25.308 hours/ns, 10.976 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.32 | 90.32 | 90.32 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25358 | 0.25358 | 0.25358 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.50071 | 0.50071 | 0.50071 | 0.0 | 0.55 Other | | 0.03549 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20602e+06 ave 1.20602e+06 max 1.20602e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206020 Ave neighs/atom = 603.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.361719458811, Press = 5.75663308273757 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8181.18 -8181.18 -8268.664 -8268.664 338.57182 338.57182 23672.369 23672.369 2798.8711 2798.8711 12000 -8184.4799 -8184.4799 -8268.822 -8268.822 326.41286 326.41286 23703.891 23703.891 385.79925 385.79925 Loop time of 84.35 on 1 procs for 1000 steps with 2000 atoms Performance: 1.024 ns/day, 23.431 hours/ns, 11.855 timesteps/s 28.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ----------------------------------------------------------------------- Pair | 87.82 | 87.82 | 87.82 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15296 | 0.15296 | 0.15296 | 0.0 | 0.17 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32071 | 0.32071 | 0.32071 | 0.0 | 0.36 Other | | 0.03673 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20815e+06 ave 1.20815e+06 max 1.20815e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208146 Ave neighs/atom = 604.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.690531649624, Press = -12.6039615968516 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8190.8719 -8190.8719 -8272.6047 -8272.6047 316.31441 316.31441 23702.39 23702.39 -176.03664 -176.03664 13000 -8192.1902 -8192.1902 -8271.7081 -8271.7081 307.74265 307.74265 23711.607 23711.607 -781.75332 -781.75332 Loop time of 90.2099 on 1 procs for 1000 steps with 2000 atoms Performance: 0.958 ns/day, 25.058 hours/ns, 11.085 timesteps/s 26.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.627 | 89.627 | 89.627 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16683 | 0.16683 | 0.16683 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31992 | 0.31992 | 0.31992 | 0.0 | 0.35 Other | | 0.09575 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20643e+06 ave 1.20643e+06 max 1.20643e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206432 Ave neighs/atom = 603.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.860555456424, Press = -0.956043083734239 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8192.1902 -8192.1902 -8271.7081 -8271.7081 307.74265 307.74265 23711.607 23711.607 -781.75332 -781.75332 14000 -8186.0066 -8186.0066 -8269.4722 -8269.4722 323.02052 323.02052 23720.578 23720.578 -914.95549 -914.95549 Loop time of 88.4085 on 1 procs for 1000 steps with 2000 atoms Performance: 0.977 ns/day, 24.558 hours/ns, 11.311 timesteps/s 26.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.819 | 87.819 | 87.819 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20307 | 0.20307 | 0.20307 | 0.0 | 0.23 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.35056 | 0.35056 | 0.35056 | 0.0 | 0.40 Other | | 0.03576 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20609e+06 ave 1.20609e+06 max 1.20609e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206088 Ave neighs/atom = 603.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.139940281271, Press = 1.7891398670123 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8186.0066 -8186.0066 -8269.4722 -8269.4722 323.02052 323.02052 23720.578 23720.578 -914.95549 -914.95549 15000 -8192.464 -8192.464 -8273.6031 -8273.6031 314.01674 314.01674 23721.233 23721.233 -1714.7722 -1714.7722 Loop time of 83.5647 on 1 procs for 1000 steps with 2000 atoms Performance: 1.034 ns/day, 23.212 hours/ns, 11.967 timesteps/s 28.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.136 | 83.136 | 83.136 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14304 | 0.14304 | 0.14304 | 0.0 | 0.17 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24036 | 0.24036 | 0.24036 | 0.0 | 0.29 Other | | 0.04561 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20572e+06 ave 1.20572e+06 max 1.20572e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205716 Ave neighs/atom = 602.858 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.378395771022, Press = 3.12240280711207 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8192.464 -8192.464 -8273.6031 -8273.6031 314.01674 314.01674 23721.233 23721.233 -1714.7722 -1714.7722 16000 -8187.3675 -8187.3675 -8269.8324 -8269.8324 319.14775 319.14775 23728.471 23728.471 -1597.4009 -1597.4009 Loop time of 81.0648 on 1 procs for 1000 steps with 2000 atoms Performance: 1.066 ns/day, 22.518 hours/ns, 12.336 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.616 | 80.616 | 80.616 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18275 | 0.18275 | 0.18275 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25002 | 0.25002 | 0.25002 | 0.0 | 0.31 Other | | 0.0157 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20643e+06 ave 1.20643e+06 max 1.20643e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206434 Ave neighs/atom = 603.217 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.55792020209, Press = 7.80285851169556 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8187.3675 -8187.3675 -8269.8324 -8269.8324 319.14775 319.14775 23728.471 23728.471 -1597.4009 -1597.4009 17000 -8191.6069 -8191.6069 -8274.4405 -8274.4405 320.5745 320.5745 23697.391 23697.391 36.894338 36.894338 Loop time of 79.7323 on 1 procs for 1000 steps with 2000 atoms Performance: 1.084 ns/day, 22.148 hours/ns, 12.542 timesteps/s 29.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.173 | 79.173 | 79.173 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14325 | 0.14325 | 0.14325 | 0.0 | 0.18 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.34001 | 0.34001 | 0.34001 | 0.0 | 0.43 Other | | 0.07586 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20574e+06 ave 1.20574e+06 max 1.20574e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205744 Ave neighs/atom = 602.872 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.503540544397, Press = 11.106857957767 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8191.6069 -8191.6069 -8274.4405 -8274.4405 320.5745 320.5745 23697.391 23697.391 36.894338 36.894338 18000 -8187.8504 -8187.8504 -8273.3771 -8273.3771 330.99708 330.99708 23680.512 23680.512 1470.983 1470.983 Loop time of 77.5173 on 1 procs for 1000 steps with 2000 atoms Performance: 1.115 ns/day, 21.533 hours/ns, 12.900 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.949 | 76.949 | 76.949 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26339 | 0.26339 | 0.26339 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25938 | 0.25938 | 0.25938 | 0.0 | 0.33 Other | | 0.04593 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.2066e+06 ave 1.2066e+06 max 1.2066e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206598 Ave neighs/atom = 603.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.455550887601, Press = 6.97256071137889 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8187.8504 -8187.8504 -8273.3771 -8273.3771 330.99708 330.99708 23680.512 23680.512 1470.983 1470.983 19000 -8192.4858 -8192.4858 -8272.8813 -8272.8813 311.13885 311.13885 23671.784 23671.784 1966.035 1966.035 Loop time of 70.4811 on 1 procs for 1000 steps with 2000 atoms Performance: 1.226 ns/day, 19.578 hours/ns, 14.188 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 | 69.992 | 69.992 | 69.992 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19312 | 0.19312 | 0.19312 | 0.0 | 0.27 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23966 | 0.23966 | 0.30041 | 0.0 | 0.43 Other | | 0.03533 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.21025e+06 ave 1.21025e+06 max 1.21025e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1210248 Ave neighs/atom = 605.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.798002248912, Press = 2.36359779338416 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8212.4858 -8212.4858 -8283.8232 -8283.8232 276.08293 276.08293 23690.469 23690.469 -1355.705 -1355.705 20000 -8213.504 -8213.504 -8284.4055 -8284.4055 274.39593 274.39593 23681.918 23681.918 -844.60578 -844.60578 Loop time of 67.9937 on 1 procs for 1000 steps with 2000 atoms Performance: 1.271 ns/day, 18.887 hours/ns, 14.707 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.494 | 67.494 | 67.494 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20364 | 0.20364 | 0.20364 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.28019 | 0.28019 | 0.28019 | 0.0 | 0.41 Other | | 0.01547 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20726e+06 ave 1.20726e+06 max 1.20726e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207262 Ave neighs/atom = 603.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.725339949438, Press = -3.87058891792945 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8213.504 -8213.504 -8284.4055 -8284.4055 274.39593 274.39593 23681.918 23681.918 -844.60578 -844.60578 21000 -8213.8718 -8213.8718 -8284.395 -8284.395 272.93191 272.93191 23642.761 23642.761 1966.4082 1966.4082 Loop time of 66.1424 on 1 procs for 1000 steps with 2000 atoms Performance: 1.306 ns/day, 18.373 hours/ns, 15.119 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.583 | 65.583 | 65.583 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15884 | 0.15884 | 0.15884 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.3053 | 0.3053 | 0.3053 | 0.0 | 0.46 Other | | 0.09549 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20878e+06 ave 1.20878e+06 max 1.20878e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208780 Ave neighs/atom = 604.39 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.544365209689, Press = -0.185737479412555 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocatiion (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8191.8249 -8191.8249 -8271.7979 -8271.7979 309.50356 309.50356 23690.782 23690.782 698.35441 698.35441 22000 -8188.4545 -8188.4545 -8271.8723 -8271.8723 322.8354 322.8354 23724.039 23724.039 -1528.4055 -1528.4055 Loop time of 67.6696 on 1 procs for 1000 steps with 2000 atoms Performance: 1.277 ns/day, 18.797 hours/ns, 14.778 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.176 | 67.176 | 67.176 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20766 | 0.20766 | 0.20766 | 0.0 | 0.31 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.27037 | 0.27037 | 0.27037 | 0.0 | 0.40 Other | | 0.0158 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20625e+06 ave 1.20625e+06 max 1.20625e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206246 Ave neighs/atom = 603.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.823483614523, Press = -2.94045361658087 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8188.4545 -8188.4545 -8271.8723 -8271.8723 322.8354 322.8354 23724.039 23724.039 -1528.4055 -1528.4055 23000 -8194.7464 -8194.7464 -8273.3701 -8273.3701 304.28189 304.28189 23746.313 23746.313 -3543.1685 -3543.1685 Loop time of 63.5195 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.644 hours/ns, 15.743 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.99 | 62.99 | 62.99 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20294 | 0.20294 | 0.20294 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29065 | 0.29065 | 0.29065 | 0.0 | 0.46 Other | | 0.03559 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.2051e+06 ave 1.2051e+06 max 1.2051e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205096 Ave neighs/atom = 602.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.785046328636, Press = -2.13431089866283 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8194.7464 -8194.7464 -8273.3701 -8273.3701 304.28189 304.28189 23746.313 23746.313 -3543.1685 -3543.1685 24000 -8192.0562 -8192.0562 -8270.3565 -8270.3565 303.03028 303.03028 23733.085 23733.085 -2195.5581 -2195.5581 Loop time of 62.1628 on 1 procs for 1000 steps with 2000 atoms Performance: 1.390 ns/day, 17.267 hours/ns, 16.087 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.711 | 59.711 | 59.711 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17336 | 0.17336 | 0.17336 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.25066 | 0.25066 | 0.25066 | 0.0 | 0.42 Other | | 0.03545 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20741e+06 ave 1.20741e+06 max 1.20741e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207408 Ave neighs/atom = 603.704 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.730213024909, Press = 0.165819644798288 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8213.9206 -8213.9206 -8284.4976 -8284.4976 273.1402 273.1402 23631.279 23631.279 2749.2231 2749.2231 25000 -8210.2251 -8210.2251 -8281.4492 -8281.4492 275.64492 275.64492 23688.041 23688.041 -876.12156 -876.12156 Loop time of 61.8456 on 1 procs for 1000 steps with 2000 atoms Performance: 1.397 ns/day, 17.179 hours/ns, 16.169 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.327 | 61.327 | 61.327 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18274 | 0.18274 | 0.18274 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30065 | 0.30065 | 0.30065 | 0.0 | 0.49 Other | | 0.03531 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20996e+06 ave 1.20996e+06 max 1.20996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209962 Ave neighs/atom = 604.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.796922735446, Press = 0.814746339426175 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8210.2251 -8210.2251 -8281.4492 -8281.4492 275.64492 275.64492 23688.041 23688.041 -876.12156 -876.12156 26000 -8212.4772 -8212.4772 -8283.8612 -8283.8612 276.26329 276.26329 23676.661 23676.661 -364.54751 -364.54751 Loop time of 59.9539 on 1 procs for 1000 steps with 2000 atoms Performance: 1.441 ns/day, 16.654 hours/ns, 16.679 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.506 | 59.506 | 59.506 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26289 | 0.26289 | 0.26289 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16988 | 0.16988 | 0.16988 | 0.0 | 0.28 Other | | 0.01509 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20791e+06 ave 1.20791e+06 max 1.20791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207910 Ave neighs/atom = 603.955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.678367006743, Press = -1.02306993903901 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8212.4772 -8212.4772 -8283.8612 -8283.8612 276.26329 276.26329 23676.661 23676.661 -364.54751 -364.54751 27000 -8213.7958 -8213.7958 -8285.3227 -8285.3227 276.81623 276.81623 23662.107 23662.107 454.84463 454.84463 Loop time of 59.9616 on 1 procs for 1000 steps with 2000 atoms Performance: 1.441 ns/day, 16.656 hours/ns, 16.677 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.552 | 59.552 | 59.552 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20368 | 0.20368 | 0.20368 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17046 | 0.17046 | 0.17046 | 0.0 | 0.28 Other | | 0.03544 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20825e+06 ave 1.20825e+06 max 1.20825e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208250 Ave neighs/atom = 604.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.589755687051, Press = -1.09548638226173 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8213.7958 -8213.7958 -8285.3227 -8285.3227 276.81623 276.81623 23662.107 23662.107 454.84463 454.84463 28000 -8210.5793 -8210.5793 -8283.9351 -8283.9351 283.89468 283.89468 23671.843 23671.843 73.831312 73.831312 Loop time of 58.9694 on 1 procs for 1000 steps with 2000 atoms Performance: 1.465 ns/day, 16.380 hours/ns, 16.958 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.51 | 58.51 | 58.51 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18294 | 0.18294 | 0.18294 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2207 | 0.2207 | 0.2207 | 0.0 | 0.37 Other | | 0.05528 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20936e+06 ave 1.20936e+06 max 1.20936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209360 Ave neighs/atom = 604.68 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.551371926775, Press = 1.48974773027681 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8210.5793 -8210.5793 -8283.9351 -8283.9351 283.89468 283.89468 23671.843 23671.843 73.831312 73.831312 29000 -8212.9818 -8212.9818 -8283.6093 -8283.6093 273.33578 273.33578 23707.168 23707.168 -2528.7362 -2528.7362 Loop time of 60.4439 on 1 procs for 1000 steps with 2000 atoms Performance: 1.429 ns/day, 16.790 hours/ns, 16.544 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.793 | 59.793 | 59.793 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30359 | 0.30359 | 0.30359 | 0.0 | 0.50 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.33255 | 0.33255 | 0.33255 | 0.0 | 0.55 Other | | 0.01519 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20937e+06 ave 1.20937e+06 max 1.20937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209374 Ave neighs/atom = 604.687 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.581590880226, Press = -2.14772287012581 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8212.9818 -8212.9818 -8283.6093 -8283.6093 273.33578 273.33578 23707.168 23707.168 -2528.7362 -2528.7362 30000 -8214.4792 -8214.4792 -8282.9854 -8282.9854 265.12609 265.12609 23635.858 23635.858 2539.1247 2539.1247 Loop time of 59.1909 on 1 procs for 1000 steps with 2000 atoms Performance: 1.460 ns/day, 16.442 hours/ns, 16.894 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.884 | 58.884 | 58.884 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082504 | 0.082504 | 0.082504 | 0.0 | 0.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16907 | 0.16907 | 0.16907 | 0.0 | 0.29 Other | | 0.05517 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20745e+06 ave 1.20745e+06 max 1.20745e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207450 Ave neighs/atom = 603.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.663588372756, Press = -1.85228650787373 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8214.4792 -8214.4792 -8282.9854 -8282.9854 265.12609 265.12609 23635.858 23635.858 2539.1247 2539.1247 31000 -8212.3316 -8212.3316 -8283.387 -8283.387 274.9917 274.9917 23670.319 23670.319 174.22417 174.22417 Loop time of 59.7789 on 1 procs for 1000 steps with 2000 atoms Performance: 1.445 ns/day, 16.605 hours/ns, 16.728 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.142 | 59.142 | 59.142 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26261 | 0.26261 | 0.26261 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | | 0.0 | 0.03 Modify | 0.27126 | 0.27126 | 0.27126 | 0.0 | 0.46 Other | | 0.03571 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20805e+06 ave 1.20805e+06 max 1.20805e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208046 Ave neighs/atom = 604.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.527045131332, Press = -0.0146536402849461 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8189.5919 -8189.5919 -8272.7232 -8272.7232 321.72685 321.72685 23686.351 23686.351 990.34602 990.34602 32000 -8193.3983 -8193.3983 -8272.0465 -8272.0465 304.37663 304.37663 23702.992 23702.992 -334.55393 -334.55393 Loop time of 60.1132 on 1 procs for 1000 steps with 2000 atoms Performance: 1.437 ns/day, 16.698 hours/ns, 16.635 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.765 | 59.765 | 59.765 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14303 | 0.14303 | 0.14303 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1694 | 0.1694 | 0.1694 | 0.0 | 0.28 Other | | 0.03559 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20749e+06 ave 1.20749e+06 max 1.20749e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207494 Ave neighs/atom = 603.747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.574449382373, Press = -0.504549545362179 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8193.3983 -8193.3983 -8272.0465 -8272.0465 304.37663 304.37663 23702.992 23702.992 -334.55393 -334.55393 33000 -8189.0726 -8189.0726 -8271.8944 -8271.8944 320.52896 320.52896 23714.8 23714.8 -876.32792 -876.32792 Loop time of 59.3885 on 1 procs for 1000 steps with 2000 atoms Performance: 1.455 ns/day, 16.497 hours/ns, 16.838 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.041 | 59.041 | 59.041 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18243 | 0.18243 | 0.18243 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1292 | 0.1292 | 0.1292 | 0.0 | 0.22 Other | | 0.03552 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.2065e+06 ave 1.2065e+06 max 1.2065e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206500 Ave neighs/atom = 603.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.626799621042, Press = 0.640680157604766 Setting up Verlet run ... Unit style : metal Current step : 33000 : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8211.2486 -8211.2486 -8281.622 -8281.622 272.35233 272.35233 23669.197 23669.197 445.67972 445.67972 34000 -8213.547 -8213.547 -8285.1315 -8285.1315 277.03963 277.03963 23673.509 23673.509 -314.09563 -314.09563 Loop time of 55.1774 on 1 procs for 1000 steps with 2000 atoms Performance: 1.566 ns/day, 15.327 hours/ns, 18.123 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.869 | 54.869 | 54.869 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10244 | 0.10244 | 0.10244 | 0.0 | 0.19 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.17027 | 0.17027 | 0.17027 | 0.0 | 0.31 Other | | 0.03525 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20861e+06 ave 1.20861e+06 max 1.20861e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208610 Ave neighs/atom = 604.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.70199563408, Press = -0.301461874672161 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8213.547 -8213.547 -8285.1315 -8285.1315 277.03963 277.03963 23673.509 23673.509 -314.09563 -314.09563 35000 -8210.5592 -8210.5592 -8282.8498 -8282.8498 279.77198 279.77198 23671.193 23671.193 195.91997 195.91997 Loop time of 50.443 on 1 procs for 1000 steps with 2000 atoms Performance: 1.713 ns/day, 14.012 hours/ns, 19.824 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 | 50.055 | 50.055 | 50.055 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14231 | 0.14231 | 0.14231 | 0.0 | 0.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21011 | 0.21011 | 0.21011 | 0.0 | 0.42 Other | | 0.03517 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20902e+06 ave 1.20902e+06 max 1.20902e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209020 Ave neighs/atom = 604.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.693430175788, Press = -1.12663588256684 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8210.5592 -8210.5592 -8282.8498 -8282.8498 279.77198 279.77198 23671.193 23671.193 195.91997 195.91997 36000 -8214.0043 -8214.0043 -8283.69 -8283.69 269.69081 269.69081 23649.231 23649.231 1492.3447 1492.3447 Loop time of 51.0012 on 1 procs for 1000 steps with 2000 atoms Performance: 1.694 ns/day, 14.167 hours/ns, 19.607 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.593 | 50.593 | 50.593 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14234 | 0.14234 | 0.14234 | 0.0 | 0.28 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.21042 | 0.21042 | 0.21042 | 0.0 | 0.41 Other | | 0.05526 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20897e+06 ave 1.20897e+06 max 1.20897e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208968 Ave neighs/atom = 604.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.67977871835, Press = 0.317293204624345 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8214.0043 -8214.0043 -8283.69 -8283.69 269.69081 269.69081 23649.231 23649.231 1492.3447 1492.3447 37000 -8211.2693 -8211.2693 -8281.7659 -8281.7659 272.82918 272.82918 23702.672 23702.672 -1972.4423 -1972.4423 Loop time of 49.0363 on 1 procs for 1000 steps with 2000 atoms Performance: 1.762 ns/day, 13.621 hours/ns, 20.393 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.65 | 48.65 | 48.65 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12042 | 0.12042 | 0.12042 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23043 | 0.23043 | 0.23043 | 0.0 | 0.47 Other | | 0.03511 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20905e+06 ave 1.20905e+06 max 1.20905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209054 Ave neighs/atom = 604.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.659644916604, Press = 0.402168074439931 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8211.2693 -8211.2693 -8281.7659 -8281.7659 272.82918 272.82918 23702.672 23702.672 -1972.4423 -1972.4423 38000 -8211.3864 -8211.3864 -8281.6673 -8281.6673 271.99433 271.99433 23683.406 23683.406 -616.18732 -616.18732 Loop time of 48.7709 on 1 procs for 1000 steps with 2000 atoms Performance: 1.772 ns/day, 13.547 hours/ns, 20.504 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 | 48.442 | 48.442 | 48.442 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10227 | 0.10227 | 0.10227 | 0.0 | 0.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19112 | 0.19112 | 0.19112 | 0.0 | 0.39 Other | | 0.03534 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.2078e+06 ave 1.2078e+06 max 1.2078e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207802 Ave neighs/atom = 603.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.600969311181, Press = -3.27582265519928 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8211.3864 -8211.3864 -8281.6673 -8281.6673 271.99433 271.99433 23683.406 23683.406 -616.18732 -616.18732 39000 -8214.5028 -8214.5028 -8283.8901 -8283.8901 268.53605 268.53605 23638.922 23638.922 2238.6789 2238.6789 Loop time of 46.3132 on 1 procs for 1000 steps with 2000 atoms Performance: 1.866 ns/day, 12.865 hours/ns, 21.592 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 | 45.965 | 45.965 | 45.965 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14212 | 0.14212 | 0.14212 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15054 | 0.15054 | 0.15054 | 0.0 | 0.33 Other | | 0.05525 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20887e+06 ave 1.20887e+06 max 1.20887e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208868 Ave neighs/atom = 604.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.536124676601, Press = -0.102746658870624 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8214.5028 -8214.5028 -8283.8901 -8283.8901 268.53605 268.53605 23638.922 23638.922 2238.6789 2238.6789 40000 -8210.8442 -8210.8442 -8280.2002 -8280.2002 268.41479 268.41479 23684.079 23684.079 -543.08919 -543.08919 Loop time of 46.2387 on 1 procs for 1000 steps with 2000 atoms Performance: 1.869 ns/day, 12.844 hours/ns, 21.627 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 | 45.952 | 45.952 | 45.952 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13051 | 0.13051 | 0.13051 | 0.0 | 0.28 Other | | 0.03503 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20979e+06 ave 1.20979e+06 max 1.20979e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209788 Ave neighs/atom = 604.894 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.528151402889, Press = 0.130944729826257 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8210.8442 -8210.8442 -8280.2002 -8280.2002 268.41479 268.41479 23684.079 23684.079 -543.08919 -543.08919 41000 -8213.4004 -8213.4004 -8285.1042 -8285.1042 277.50091 277.50091 23676.131 23676.131 -505.93621 -505.93621 Loop time of 46.4333 on 1 procs for 1000 steps with 2000 atoms Performance: 1.861 ns/day, 12.898 hours/ns, 21.536 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 | 46.124 | 46.124 | 46.124 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10224 | 0.10224 | 0.10224 | 0.0 | 0.22 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1916 | 0.1916 | 0.1916 | 0.0 | 0.41 Other | | 0.01519 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20799e+06 ave 1.20799e+06 max 1.20799e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207994 Ave neighs/atom = 603.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.558407661834, Press = -0.819131118704437 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8213.4004 -8213.4004 -8285.1042 -8285.1042 277.50091 277.50091 23676.131 23676.131 -505.93621 -505.93621 42000 -8212.4519 -8212.4519 -8283.4253 -8283.4253 274.6744 274.6744 23659.406 23659.406 907.39254 907.39254 Loop time of 44.8969 on 1 procs for 1000 steps with 2000 atoms Performance: 1.924 ns/day, 12.471 hours/ns, 22.273 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.486 | 44.486 | 44.486 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2041 | 0.2041 | 0.2041 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15137 | 0.15137 | 0.15137 | 0.0 | 0.34 Other | | 0.05537 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20852e+06 ave 1.20852e+06 max 1.20852e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208516 Ave neighs/atom = 604.258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.617071533061, Press = -0.717791837764114 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8212.4519 -8212.4519 -8283.4253 -8283.4253 274.6744 274.6744 23659.406 23659.406 907.39254 907.39254 43000 -8210.0017 -8210.0017 -8281.9039 -8281.9039 278.2691 278.2691 23675.236 23675.236 -4.3169205 -4.3169205 Loop time of 44.705 on 1 procs for 1000 steps with 2000 atoms Performance: 1.933 ns/day, 12.418 hours/ns, 22.369 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.417 | 44.417 | 44.417 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081761 | 0.081761 | 0.081761 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15103 | 0.15103 | 0.15103 | 0.0 | 0.34 Other | | 0.05524 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20846e+06 ave 1.20846e+06 max 1.20846e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208456 Ave neighs/atom = 604.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.636316978155, Press = 0.289204535886279 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8210.0017 -8210.0017 -8281.9039 -8281.9039 278.2691 278.2691 23675.236 23675.236 -4.3169205 -4.3169205 44000 -8213.309 -8213.309 -8283.6755 -8283.6755 272.32563 272.32563 23697.914 23697.914 -1902.0063 -1902.0063 Loop time of 44.1275 on 1 procs for 1000 steps with 2000 atoms Performance: 1.958 ns/day, 12.258 hours/ns, 22.662 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.765 | 43.765 | 43.765 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12225 | 0.12225 | 0.12225 | 0.0 | 0.28 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18458 | 0.18458 | 0.18458 | 0.0 | 0.42 Other | | 0.0553 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20768e+06 ave 1.20768e+06 max 1.20768e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207684 Ave neighs/atom = 603.842 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.673485377779, Press = -1.04265314849883 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8213.309 -8213.309 -8283.6755 -8283.6755 272.32563 272.32563 23697.914 23697.914 -1902.0063 -1902.0063 45000 -8211.8825 -8211.8825 -8282.9644 -8282.9644 275.09416 275.09416 23649.971 23649.971 1639.4949 1639.4949 Loop time of 38.0496 on 1 procs for 1000 steps with 2000 atoms Performance: 2.271 ns/day, 10.569 hours/ns, 26.281 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.798 | 37.798 | 37.798 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063474 | 0.063474 | 0.063474 | 0.0 | 0.17 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.1524 | 0.1524 | 0.1524 | 0.0 | 0.40 Other | | 0.0353 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.2079e+06 ave 1.2079e+06 max 1.2079e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207904 Ave neighs/atom = 603.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.62455702295, Press = -1.85148945410247 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8211.8825 -8211.8825 -8282.9644 -8282.9644 275.09416 275.09416 23649.971 23649.971 1639.4949 1639.4949 46000 -8216.0161 -8216.0161 -8285.6482 -8285.6482 269.48327 269.48327 23645.684 23645.684 1523.0242 1523.0242 Loop time of 44.0063 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.224 hours/ns, 22.724 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.677 | 43.677 | 43.677 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14232 | 0.14232 | 0.14232 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13171 | 0.13171 | 0.13171 | 0.0 | 0.30 Other | | 0.05516 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20907e+06 ave 1.20907e+06 max 1.20907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209066 Ave neighs/atom = 604.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.550410046151, Press = 1.19226540615613 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8216.0161 -8216.0161 -8285.6482 -8285.6482 269.48327 269.48327 23645.684 23645.684 1523.0242 1523.0242 47000 -8212.4416 -8212.4416 -8284.0133 -8284.0133 276.98995 276.98995 23738.747 23738.747 -4778.6748 -4778.6748 Loop time of 41.8026 on 1 procs for 1000 steps with 2000 atoms Performance: 2.067 ns/day, 11.612 hours/ns, 23.922 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.435 | 41.435 | 41.435 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14208 | 0.14208 | 0.14208 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20993 | 0.20993 | 0.20993 | 0.0 | 0.50 Other | | 0.01521 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20953e+06 ave 1.20953e+06 max 1.20953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209534 Ave neighs/atom = 604.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.543037931495, Press = -0.626811483637485 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8212.4416 -8212.4416 -8284.0133 -8284.0133 276.98995 276.98995 23738.747 23738.747 -4778.6748 -4778.6748 48000 -8216.6572 -8216.6572 -8286.0428 -8286.0428 268.52936 268.52936 23651.719 23651.719 981.08983 981.08983 Loop time of 46.4692 on 1 procs for 1000 steps with 2000 atoms Performance: 1.859 ns/day, 12.908 hours/ns, 21.520 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 | 46.128 | 46.128 | 46.128 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10143 | 0.10143 | 0.10143 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22502 | 0.22502 | 0.22502 | 0.0 | 0.48 Other | | 0.01491 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20671e+06 ave 1.20671e+06 max 1.20671e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206712 Ave neighs/atom = 603.356 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.514757349696, Press = -2.20506180064371 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8216.6572 -8216.6572 -8286.0428 -8286.0428 268.52936 268.52936 23651.719 23651.719 981.08983 981.08983 49000 -8211.0945 -8211.0945 -8283.1188 -8283.1188 278.7413 278.7413 23654.203 23654.203 1356.6234 1356.6234 Loop time of 46.4754 on 1 procs for 1000 steps with 2000 atoms Performance: 1.859 ns/day, 12.910 hours/ns, 21.517 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 | 46.207 | 46.207 | 46.207 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12431 | 0.12431 | 0.12431 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10931 | 0.10931 | 0.10931 | 0.0 | 0.24 Other | | 0.03494 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20966e+06 ave 1.20966e+06 max 1.20966e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209662 Ave neighs/atom = 604.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.458141375118, Press = 0.580154932217883 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8211.0945 -8211.0945 -8283.1188 -8283.1188 278.7413 278.7413 23654.203 23654.203 1356.6234 1356.6234 50000 -8212.5008 -8212.5008 -8283.0261 -8283.0261 272.94012 272.94012 23690.349 23690.349 -1243.2167 -1243.2167 Loop time of 46.7726 on 1 procs for 1000 steps with 2000 atoms Performance: 1.847 ns/day, 12.992 hours/ns, 21.380 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 | 46.467 | 46.467 | 46.467 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10212 | 0.10212 | 0.10212 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16892 | 0.16892 | 0.16892 | 0.0 | 0.36 Other | | 0.03493 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.21047e+06 ave 1.21047e+06 max 1.21047e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1210474 Ave neighs/atom = 605.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.459159083771, Press = -0.0990027615315782 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8212.5008 -8212.5008 -8283.0261 -8283.0261 272.94012 272.94012 23690.349 23690.349 -1243.2167 -1243.2167 51000 -8213.4475 -8213.4475 -8283.1757 -8283.1757 269.85555 269.85555 23666.544 23666.544 339.28255 339.28255 Loop time of 46.4784 on 1 procs for 1000 steps with 2000 atoms Performance: 1.859 ns/day, 12.911 hours/ns, 21.515 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 | 46.023 | 46.023 | 46.023 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12128 | 0.12128 | 0.12128 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29893 | 0.29893 | 0.29893 | 0.0 | 0.64 Other | | 0.03499 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20889e+06 ave 1.20889e+06 max 1.20889e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208886 Ave neighs/atom = 604.443 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.510296991449, Press = -0.993118218511479 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8213.4475 -8213.4475 -8283.1757 -8283.1757 269.85555 269.85555 23666.544 23666.544 339.28255 339.28255 52000 -8212.9355 -8212.9355 -8283.6816 -8283.6816 273.79454 273.79454 23643.096 23643.096 1996.3989 1996.3989 Loop time of 46.7301 on 1 procs for 1000 steps with 2000 atoms Performance: 1.849 ns/day, 12.981 hours/ns, 21.399 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 | 46.419 | 46.419 | 46.419 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1019 | 0.1019 | 0.1019 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17348 | 0.17348 | 0.17348 | 0.0 | 0.37 Other | | 0.03521 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20971e+06 ave 1.20971e+06 max 1.20971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209714 Ave neighs/atom = 604.857 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.49161047875, Press = 0.196663191789698 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8212.9355 -8212.9355 -8283.6816 -8283.6816 273.79454 273.79454 23643.096 23643.096 1996.3989 1996.3989 53000 -8216.8554 -8216.8554 -8286.687 -8286.687 270.25549 270.25549 23704.01 23704.01 -2770.8535 -2770.8535 Loop time of 46.6501 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.958 hours/ns, 21.436 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 | 46.247 | 46.247 | 46.247 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17902 | 0.17902 | 0.17902 | 0.0 | 0.38 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.14902 | 0.14902 | 0.14902 | 0.0 | 0.32 Other | | 0.07501 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.2104e+06 ave 1.2104e+06 max 1.2104e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1210400 Ave neighs/atom = 605.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.483176116346, Press = 0.856657750025461 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8216.8554 -8216.8554 -8286.687 -8286.687 270.25549 270.25549 23704.01 23704.01 -2770.8535 -2770.8535 54000 -8211.5955 -8211.5955 -8282.0077 -8282.0077 272.50271 272.50271 23686.227 23686.227 -830.52403 -830.52403 Loop time of 46.5315 on 1 procs for 1000 steps with 2000 atoms Performance: 1.857 ns/day, 12.925 hours/ns, 21.491 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 | 46.265 | 46.265 | 46.265 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081566 | 0.081566 | 0.081566 | 0.0 | 0.18 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16967 | 0.16967 | 0.16967 | 0.0 | 0.36 Other | | 0.01496 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20767e+06 ave 1.20767e+06 max 1.20767e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207670 Ave neighs/atom = 603.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.444575391575, Press = -1.72834964587867 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8211.5955 -8211.5955 -8282.0077 -8282.0077 272.50271 272.50271 23686.227 23686.227 -830.52403 -830.52403 55000 -8213.1102 -8213.1102 -8282.7857 -8282.7857 269.65114 269.65114 23641.003 23641.003 2238.2316 2238.2316 Loop time of 44.411 on 1 procs for 1000 steps with 2000 atoms Performance: 1.945 ns/day, 12.336 hours/ns, 22.517 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.047 | 44.047 | 44.047 | 0.0 | 99.18 Neigh | 0 | 0 | 0 mm | 0.16123 | 0.16123 | 0.16123 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24965 | 0.24965 | 0.24965 | 0.0 | 0.57 Other | | 0.01513 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.2057e+06 ave 1.2057e+06 max 1.2057e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205696 Ave neighs/atom = 602.848 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.555550299447, Press = -0.418973843305039 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8193.1214 -8193.1214 -8274.042 -8274.042 313.17128 313.17128 23727.113 23727.113 -2094.0525 -2094.0525 56000 -8193.025 -8193.025 -8272.2181 -8272.2181 306.48569 306.48569 23734.307 23734.307 -2478.0004 -2478.0004 Loop time of 42.6541 on 1 procs for 1000 steps with 2000 atoms Performance: 2.026 ns/day, 11.848 hours/ns, 23.444 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.29 | 42.29 | 42.29 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10117 | 0.10117 | 0.10117 | 0.0 | 0.24 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24769 | 0.24769 | 0.24769 | 0.0 | 0.58 Other | | 0.01522 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20574e+06 ave 1.20574e+06 max 1.20574e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205744 Ave neighs/atom = 602.872 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.509617616807, Press = 0.613875011115475 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8193.025 -8193.025 -8272.2181 -8272.2181 306.48569 306.48569 23734.307 23734.307 -2478.0004 -2478.0004 57000 -8187.298 -8187.298 -8270.9214 -8270.9214 323.63091 323.63091 23737.471 23737.471 -2342.4674 -2342.4674 Loop time of 43.1747 on 1 procs for 1000 steps with 2000 atoms Performance: 2.001 ns/day, 11.993 hours/ns, 23.162 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.923 | 42.923 | 42.923 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12784 | 0.12784 | 0.12784 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10848 | 0.10848 | 0.10848 | 0.0 | 0.25 Other | | 0.01511 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20505e+06 ave 1.20505e+06 max 1.20505e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205054 Ave neighs/atom = 602.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.532634026978, Press = 1.74179807725856 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8187.298 -8187.298 -8270.9214 -8270.9214 323.63091 323.63091 23737.471 23737.471 -2342.4674 -2342.4674 58000 -8192.3756 -8192.3756 -8274.2594 -8274.2594 316.8987 316.8987 23702.901 23702.901 -434.51542 -434.51542 Loop time of 39.0573 on 1 procs for 1000 steps with 2000 atoms Performance: 2.212 ns/day, 10.849 hours/ns, 25.603 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.691 | 38.691 | 38.691 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16149 | 0.16149 | 0.16149 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14915 | 0.14915 | 0.14915 | 0.0 | 0.38 Other | | 0.05538 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20509e+06 ave 1.20509e+06 max 1.20509e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205088 Ave neighs/atom = 602.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.569401729071, Press = 1.48290515291855 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8192.3756 -8192.3756 -8274.2594 -8274.2594 316.8987 316.8987 23702.901 23702.901 -434.51542 -434.51542 59000 -8190.1805 -8190.1805 -8271.4265 -8271.4265 314.43059 314.43059 23692.736 23692.736 662.1417 662.1417 Loop time of 43.674 on 1 procs for 1000 steps with 2000 atoms Performance: 1.978 ns/day, 12.132 hours/ns, 22.897 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.428 | 43.428 | 43.428 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08104 | 0.08104 | 0.08104 | 0.0 | 0.19 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1096 | 0.1096 | 0.1096 | 0.0 | 0.25 Other | | 0.05534 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20612e+06 ave 1.20612e+06 max 1.20612e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206118 Ave neighs/atom = 603.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.59278941451, Press = 0.795536668708181 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8190.1805 -8190.1805 -8271.4265 -8271.4265 314.43059 314.43059 23692.736 23692.736 662.1417 662.1417 60000 -8191.3334 -8191.3334 -8272.6122 -8272.6122 314.55716 314.55716 23681.572 23681.572 1314.3166 1314.3166 Loop time of 44.2757 on 1 procs for 1000 steps with 2000 atoms Performance: 1.951 ns/day, 12.299 hnce: 2.036 ns/day, 11.788 hours/ns, 23.565 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.128 | 42.128 | 42.128 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14307 | 0.14307 | 0.14307 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12962 | 0.12962 | 0.12962 | 0.0 | 0.31 Other | | 0.03498 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20811e+06 ave 1.20811e+06 max 1.20811e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208106 Ave neighs/atom = 604.053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.439337832086, Press = -1.03600156384443 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8213.0242 -8213.0242 -8282.6441 -8282.6441 269.43605 269.43605 23696.918 23696.918 -1750.5042 -1750.5042 61000 -8214.9625 -8214.9625 -8283.8588 -8283.8588 266.63571 266.63571 23638.846 23638.846 2187.8227 2187.8227 Loop time of 43.1974 on 1 procs for 1000 steps with 2000 atoms Performance: 2.000 ns/day, 11.999 hours/ns, 23.150 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 | 42.872 | 42.872 | 42.872 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14123 | 0.14123 | 0.14123 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14941 | 0.14941 | 0.14941 | 0.0 | 0.35 Other | | 0.03491 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20677e+06 ave 1.20677e+06 max 1.20677e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206770 Ave neighs/atom = 603.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.436467387256, Press = -0.443699593778148 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8214.9625 -8214.9625 -8283.8588 -8283.8588 266.63571 266.63571 23638.846 23638.846 2187.8227 2187.8227 62000 -8212.2585 -8212.2585 -8283.2443 -8283.2443 274.72234 274.72234 23673.524 23673.524 -112.2144 -112.2144 Loop time of 45.3468 on 1 procs for 1000 steps with 2000 atoms Performance: 1.905 ns/day, 12.596 hours/ns, 22.052 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.942 | 44.942 | 44.942 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14148 | 0.14148 | 0.14148 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22866 | 0.22866 | 0.22866 | 0.0 | 0.50 Other | | 0.03485 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20973e+06 ave 1.20973e+06 max 1.20973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209732 Ave neighs/atom = 604.866 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.428752477835, Press = 0.707392285710539 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8212.2585 -8212.2585 -8283.2443 -8283.2443 274.72234 274.72234 23673.524 23673.524 -112.2144 -112.2144 63000 -8210.7227 -8210.7227 -8283.3374 -8283.3374 281.02643 281.02643 23699.728 23699.728 -1901.7629 -1901.7629 Loop time of 39.6108 on 1 procs for 1000 steps with 2000 atoms Performance: 2.181 ns/day, 11.003 hours/ns, 25.246 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 | 39.346 | 39.346 | 39.346 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12094 | 0.12094 | 0.12094 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12926 | 0.12926 | 0.12926 | 0.0 | 0.33 Other | | 0.01481 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20756e+06 ave 1.20756e+06 max 1.20756e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207564 Ave neighs/atom = 603.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.467557912094, Press = -0.542256628864422 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8210.7227 -8210.7227 -8283.3374 -8283.3374 281.02643 281.02643 23699.728 23699.728 -1901.7629 -1901.7629 64000 -8212.0751 -8212.0751 -8285.6085 -8285.6085 284.5822 284.5822 23665.368 23665.368 265.58054 265.58054 Loop time of 41.5904 on 1 procs for 1000 steps with 2000 atoms Performance: 2.077 ns/day, 11.553 hours/ns, 24.044 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.391 | 41.391 | 41.391 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060753 | 0.060753 | 0.060753 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12364 | 0.12364 | 0.12364 | 0.0 | 0.30 Other | | 0.01473 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20671e+06 ave 1.20671e+06 max 1.20671e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206710 Ave neighs/atom = 603.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.467407722068, Press = -0.720838215294507 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8212.0751 -8212.0751 -8285.6085 -8285.6085 284.5822 284.5822 23665.368 23665.368 265.58054 265.58054 65000 -8211.4689 -8211.4689 -8283.7984 -8283.7984 279.9224 279.9224 23664.16 23664.16 542.24135 542.24135 Loop time of 41.9323 on 1 procs for 1000 steps with 2000 atoms Performance: 2.060 ns/day, 11.648 hours/ns, 23.848 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.647 | 41.647 | 41.647 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081109 | 0.081109 | 0.081109 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16933 | 0.16933 | 0.16933 | 0.0 | 0.40 Other | | 0.03498 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20842e+06 ave 1.20842e+06 max 1.20842e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208422 Ave neighs/atom = 604.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.447007182252, Press = 0.216744407396167 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8211.4689 -8211.4689 -8283.7984 -8283.7984 279.9224 279.9224 23664.16 23664.16 542.24135 542.24135 66000 -8215.7368 -8215.7368 -8285.5782 -8285.5782 270.29313 270.29313 23689.685 23689.685 -1600.3265 -1600.3265 Loop time of 46.0636 on 1 procs for 1000 steps with 2000 atoms Performance: 1.876 ns/day, 12.795 hours/ns, 21.709 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.757 | 45.757 | 45.757 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081617 | 0.081617 | 0.081617 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18991 | 0.18991 | 0.18991 | 0.0 | 0.41 Other | | 0.03509 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20781e+06 ave 1.20781e+06 max 1.20781e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207810 Ave neighs/atom = 603.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.409761179187, Press = -0.446267972694219 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8215.7368 -8215.7368 -8285.5782 -8285.5782 270.29313 270.29313 23689.685 23689.685 -1600.3265 -1600.3265 67000 -8211.7201 -8211.7201 -8283.6109 -8283.6109 278.22485 278.22485 23656.998 23656.998 1104.9022 1104.9022 Loop time of 41.6701 on 1 procs for 1000 steps with 2000 atoms Performance: 2.073 ns/day, 11.575 hours/ns, 23.998 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.406 | 41.406 | 41. | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061142 | 0.061142 | 0.061142 | 0.0 | 0.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1095 | 0.1095 | 0.1095 | 0.0 | 0.26 Other | | 0.01544 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20578e+06 ave 1.20578e+06 max 1.20578e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205784 Ave neighs/atom = 602.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.589011690574, Press = 0.8498219292608 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8194.6575 -8194.6575 -8274.8147 -8274.8147 310.21672 310.21672 23705.743 23705.743 -785.68931 -785.68931 68000 -8191.1211 -8191.1211 -8273.2612 -8273.2612 317.89071 317.89071 23692.933 23692.933 423.9559 423.9559 Loop time of 43.5951 on 1 procs for 1000 steps with 2000 atoms Performance: 1.982 ns/day, 12.110 hours/ns, 22.938 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.351 | 43.351 | 43.351 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060583 | 0.060583 | 0.060583 | 0.0 | 0.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16876 | 0.16876 | 0.16876 | 0.0 | 0.39 Other | | 0.01511 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20607e+06 ave 1.20607e+06 max 1.20607e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206072 Ave neighs/atom = 603.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.535622529679, Press = 0.969578497439651 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8191.1211 -8191.1211 -8273.2612 -8273.2612 317.89071 317.89071 23692.933 23692.933 423.9559 423.9559 69000 -8193.5745 -8193.5745 -8272.5398 -8272.5398 305.60357 305.60357 23662.457 23662.457 2558.2074 2558.2074 Loop time of 41.1058 on 1 procs for 1000 steps with 2000 atoms Performance: 2.102 ns/day, 11.418 hours/ns, 24.327 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.821 | 40.821 | 40.821 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10081 | 0.10081 | 0.10081 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16856 | 0.16856 | 0.16856 | 0.0 | 0.41 Other | | 0.01514 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20687e+06 ave 1.20687e+06 max 1.20687e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206874 Ave neighs/atom = 603.437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.529076700702, Press = 1.34566773551743 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8193.5745 -8193.5745 -8272.5398 -8272.5398 305.60357 305.60357 23662.457 23662.457 2558.2074 2558.2074 70000 -8189.8153 -8189.8153 -8273.2413 -8273.2413 322.86722 322.86722 23645.131 23645.131 3874.4458 3874.4458 Loop time of 41.8955 on 1 procs for 1000 steps with 2000 atoms Performance: 2.062 ns/day, 11.638 hours/ns, 23.869 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 | 41.625 | 41.625 | 41.625 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12104 | 0.12104 | 0.12104 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13385 | 0.13385 | 0.13385 | 0.0 | 0.32 Other | | 0.0153 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20806e+06 ave 1.20806e+06 max 1.20806e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208056 Ave neighs/atom = 604.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.560994614471, Press = 0.417872644625546 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8189.8153 -8189.8153 -8273.2413 -8273.2413 322.86722 322.86722 23645.131 23645.131 3874.4458 3874.4458 71000 -8191.4091 -8191.4091 -8272.4446 -8272.4446 313.61576 313.61576 23677.541 23677.541 1534.5419 1534.5419 Loop time of 39.586 on 1 procs for 1000 steps with 2000 atoms Performance: 2.183 ns/day, 10.996 hours/ns, 25.261 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 | 39.32 | 39.32 | 39.32 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16167 | 0.16167 | 0.16167 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.089444 | 0.089444 | 0.089444 | 0.0 | 0.23 Other | | 0.01517 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20822e+06 ave 1.20822e+06 max 1.20822e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208218 Ave neighs/atom = 604.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.573251078453, Press = -0.189699666122064 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8191.4091 -8191.4091 -8272.4446 -8272.4446 313.61576 313.61576 23677.541 23677.541 1534.5419 1534.5419 72000 -8194.1916 -8194.1916 -8275.2434 -8275.2434 313.67892 313.67892 23690.513 23690.513 276.83586 276.83586 Loop time of 35.287 on 1 procs for 1000 steps with 2000 atoms Performance: 2.448 ns/day, 9.802 hours/ns, 28.339 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.022 | 35.022 | 35.022 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12084 | 0.12084 | 0.12084 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12916 | 0.12916 | 0.12916 | 0.0 | 0.37 Other | | 0.0153 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20723e+06 ave 1.20723e+06 max 1.20723e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207230 Ave neighs/atom = 603.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.577817139905, Press = -0.614485986016697 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8194.1916 -8194.1916 -8275.2434 -8275.2434 313.67892 313.67892 23690.513 23690.513 276.83586 276.83586 73000 -8187.4464 -8187.4464 -8268.7821 -8268.7821 314.7775 314.7775 23724.098 23724.098 -1165.9001 -1165.9001 Loop time of 32.226 on 1 procs for 1000 steps with 2000 atoms Performance: 2.681 ns/day, 8.952 hours/ns, 31.031 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.021 | 32.021 | 32.021 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10043 | 0.10043 | 0.10043 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.089026 | 0.089026 | 0.089026 | 0.0 | 0.28 Other | | 0.01598 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20797e+06 ave 1.20797e+06 max 1.20797e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207974 Ave neighs/atom = 603.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.58833834139, Press = -0.54448481297137 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8187.4464 -8187.4464 -8268.7821 -8268.7821 314.7775 314.7775 23724.098 23724.098 -1165.9001 -1165.9001 74000 -8193.3165 -8193.3165 -8274.3086 -8274.3086 313.44779 313.44779 23735.007 23735.007 -2775.47 -2775.47 Loop time of 34.7675 on 1 procs for 1000 steps with 2000 atoms Performance: 2.485 ns/day, 9.658 hours/ns, 28.762 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.543 | 34.543 | 34.543 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080456 | 0.080456 | 0.080456 | 0.0 | 0.23 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12924 | 0.12924 | 0.12924 | 0.0 | 0.37 Other | | 0.01506 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20491e+06 ave 1.20491e+06 max 1.20491e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1204914 Ave neighs/atom = 602.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.614088033407, Press = -0.211104632164686 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8193.3165 -8193.3165 -8274.3086 -8274.3086 313.44779 313.44779 23735.007 23735.007 -2775.47 -2775.47 75000 -8189.3316 -8189.3316 -8270.4341 -8270.4341 313.87488 313.87488 23764.666 23764.666 -4296.0439 -4296.0439 Loop time of 35.4947 on 1 procs for 1000 steps with 2000 atoms Performance: 2.434 ns/day, 9.860 hours/ns, 28.173 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.158 | 35.158 | 35.158 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10171 | 0.10171 | 0.10171 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19962 | 0.19962 | 0.19962 | 0.0 | 0.56 Other | | 0.03537 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20613e+06 ave 1.20613e+06 max 1.20613e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206134 Ave neighs/atom = 603.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.628730807567, Press = 0.721106076799918 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8189.3316 -8189.3316 -8270.4341 -8270.4341 313.87488 313.87488 23764.666 23764.666 -4296.0439 -4296.0439 76000 -8190.6079 -8190.6079 -8271.6421 -8271.6421 313.61052 313.61052 23727.885 23727.885 -1873.9797 -1873.9797 Loop time of 35.4757 on 1 procs for 1000 steps with 2000 atoms Performance: 2.435 ns/day, 9.854 hours/ns, 28.188 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.12 | 35.12 | 35.12 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14053 | 0.14053 | 0.14053 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18031 | 0.18031 | 0.18031 | 0.0 | 0.51 Other | | 0.0352 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20419e+06 ave 1.20419e+06 max 1.20419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1204194 Ave neighs/atom = 602.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.620947616751, Press = 1.63771292218062 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8190.6079 -8190.6079 -8271.6421 -8271.6421 313.61052 313.61052 23727.885 23727.885 -1873.9797 -1873.9797 77000 -8191.3021 -8191.3021 -8272.0325 -8272.0325 312.43503 312.43503 23699.662 23699.662 57.757054 57.757054 Loop time of 47.965 on 1 procs for 1000 steps with 2000 atoms Performance: 1.801 ns/day, 13.324 hours/ns, 20.849 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.579 | 47.579 | 47.579 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10081 | 0.10081 | 0.10081 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22992 | 0.22992 | 0.22992 | 0.0 | 0.48 Other | | 0.05528 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20549e+06 ave 1.20549e+06 max 1.20549e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205488 Ave neighs/atom = 602.744 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.661507928104, Press = 0.911652015495607 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8191.3021 -8191.3021 -8272.0325 -8272.0325 312.43503 312.43503 23699.662 23699.662 57.757054 57.757054 78000 -8190.001 -8190.001 -8273.2343 -8273.2343 322.12141 322.12141 23694.066 23694.066 428.72395 428.72395 Loop time of 54.043 on 1 procs for 1000 steps with 2000 atoms Performance: 1.599 ns/day, 15.012 hours/ns, 18.504 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.644 | 53.644 | 53.644 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12354 | 0.12354 | 0.12354 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22019 | 0.22019 | 0.22019 | 0.0 | 0.41 Other | | 0.0553 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20692e+06 ave 1.20692e+06 max 1.20692e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206918 Ave neighs/atom = 603.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.655854168172, Press = 0.644951249664343 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8190.001 -8190.001 -8273.2343 -8273.2343 322.12141 322.12141 23694.066 23694.066 428.72395 428.72395 79000 -8193.4991 -8193.4991 -8272.6376 -8272.6376 306.27422 306.27422 23682.631 23682.631 1107.7804 1107.7804 Loop time of 52.8313 on 1 procs for 1000 steps with 2000 atoms Performance: 1.635 ns/day, 14.675 hours/ns, 18.928 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 | 52.415 | 52.415 | 52.415 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21079 | 0.21079 | 0.21079 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18982 | 0.18982 | 0.18982 | 0.0 | 0.36 Other | | 0.01529 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20629e+06 ave 1.20629e+06 max 1.20629e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206286 Ave neighs/atom = 603.143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.638928606393, Press = 0.354786910844437 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8193.4991 -8193.4991 -8272.6376 -8272.6376 306.27422 306.27422 23682.631 23682.631 1107.7804 1107.7804 80000 -8190.7994 -8190.7994 -8273.0261 -8273.0261 318.22584 318.22584 23656.077 23656.077 3091.0686 3091.0686 Loop time of 53.0075 on 1 procs for 1000 steps with 2000 atoms Performance: 1.630 ns/day, 14.724 hours/ns, 18.865 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.651 | 52.651 | 52.651 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12122 | 0.12122 | 0.12122 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19976 | 0.19976 | 0.19976 | 0.0 | 0.38 Other | | 0.03518 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20681e+06 ave 1.20681e+06 max 1.20681e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206808 Ave neighs/atom = 603.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.636262599605, Press = -0.09878349129038 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8190.7994 -8190.7994 -8273.0261 -8273.0261 318.22584 318.22584 23656.077 23656.077 3091.0686 3091.0686 81000 -8195.0647 -8195.0647 -8274.8044 -8274.8044 308.60059 308.60059 23667.24 23667.24 1917.9809 1917.9809 Loop time of 53.3155 on 1 procs for 1000 steps with 2000 atoms Performance: 1.621 ns/day, 14.810 hours/ns, 18.756 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.902 | 52.902 | 52.902 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14894 | 0.14894 | 0.14894 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20945 | 0.20945 | 0.20945 | 0.0 | 0.39 Other | | 0.05529 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20766e+06 ave 1.20766e+06 max 1.20766e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207664 Ave neighs/atom = 603.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.590808811677, Press = -0.861214190850151 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8195.0647 -8195.0647 -8274.8044 -8274.8044 308.60059 308.60059 23667.24 23667.24 1917.9809 1917.9809 82000 -8190.7079 -8190.7079 -8271.8759 -8271.8759 314.12859 314.12859 23705.467 23705.467 -309.85193 -309.85193 Loop time of 53.6236 on 1 procs for 1000 steps with 2000 atoms Performance: 1.611 ns/day, 14.895 hours/ns, 18.649 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.278 | 53.278 | 53.278 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16029 | 0.16029 | 0.16029 | 0.0 | 0.30 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17034 | 0.17034 | 0.17034 | 0.0 | 0.32 Other | | 0.0153 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20769e+06 ave 1.20769e+06 max 1.20769e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207688 Ave neighs/atom = 603.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.557299466071, Press = -0.643692917193115 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8190.7079 -8190.7079 -8271.8759 -8271.8759 314.12859 314.12859 23705.467 23705.467 -309.85193 -309.85193 83000 -8195.2415 -8195.2415 -8275.6444 -8275.6444 311.16775 311.16775 23711.299 23711.299 -1306.9446 -1306.9446 Loop time of 53.0653 on 1 procs for 1000 steps with 2000 atoms Performance: 1.628 ns/day, 14.740 hours/ns, 18.845 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.61 | 52.61 | 52.61 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18046 | 0.18046 | 0.18046 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21961 | 0.21961 | 0.21961 | 0.0 | 0.41 Other | | 0.0551 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20632e+06 ave 1.20632e+06 max 1.20632e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206320 Ave neighs/atom = 603.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.526670109146, Press = -0.289573490293136 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8195.2415 -8195.2415 -8275.6444 -8275.6444 311.16775 311.16775 23711.299 23711.299 -1306.9446 -1306.9446 84000 -8190.7139 -8190.7139 -8270.9487 -8270.9487 310.51713 310.51713 23728.065 23728.065 -1743.4065 -1743.4065 Loop time of 49.1126 on 1 procs for 1000 steps with 2000 atoms Performance: 1.759 ns/day, 13.642 hours/ns, 20.361 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.808 | 48.808 | 48.808 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14087 | 0.14087 | 0.14087 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12893 | 0.12893 | 0.12893 | 0.0 | 0.26 Other | | 0.03512 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.207e+06 ave 1.207e+06 max 1.207e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207002 Ave neighs/atom = 603.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.504069511756, Press = 0.0513619110964808 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8190.7139 -8190.7139 -8270.9487 -8270.9487 310.51713 310.51713 23728.065 23728.065 -1743.4065 -1743.4065 85000 -8192.5921 -8192.5921 -8273.2455 -8273.2455 312.13675 312.13675 23757.718 23757.718 -4231.2544 -4231.2544 Loop time of 47.669 on 1 procs for 1000 steps with 2000 atoms Performance: 1.812 ns/day, 13.241 hours/ns, 20.978 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.364 | 47.364 | 47.364 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12004 | 0.12004 | 0.12004 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16985 | 0.16985 | 0.16985 | 0.0 | 0.36 Other | | 0.0151 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20587e+06 ave 1.20587e+06 max 1.20587e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205868 Ave neighs/atom = 602.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.501639833896, Press = 0.702403811778005 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8192.5921 -8192.5921 -8273.2455 -8273.2455 312.13675 312.13675 23757.718 23757.718 -4231.2544 -4231.2544 86000 -8189.9345 -8189.9345 -8271.5151 -8271.5151 315.72554 315.72554 23731.425 23731.425 -2062.5359 -2062.5359 Loop time of 45.4831 on 1 procs for 1000 steps with 2000 atoms Performance: 1.900 ns/day, 12.634 hours/ns, 21.986 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.158 | 45.158 | 45.158 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099852 | 0.099852 | 0.099852 | 0.0 | 0.22 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19055 | 0.19055 | 0.19055 | 0.0 | 0.42 Other | | 0.035 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20398e+06 ave 1.20398e+06 max 1.20398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1203984 Ave neighs/atom = 601.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.488456502868, Press = 1.43321304293897 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8189.9345 -8189.9345 -8271.5151 -8271.5151 315.72554 315.72554 23731.425 23731.425 -2062.5359 -2062.5359 87000 -8189.0864 -8189.0864 -8269.4546 -8269.4546 311.03347 311.03347 23696.34 23696.34 615.61412 615.61412 Loop time of 44.6637 on 1 procs for 1000 steps with 2000 atoms Performance: 1.934 ns/day, 12.407 hours/ns, 22.390 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.261 | 44.261 | 44.261 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12019 | 0.12019 | 0.12019 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26741 | 0.26741 | 0.26741 | 0.0 | 0.60 Other | | 0.01543 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20532e+06 ave 1.20532e+06 max 1.20532e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205318 Ave neighs/atom = 602.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.47766270351, Press = 1.0606253280383 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8189.0864 -8189.0864 -8269.4546 -8269.4546 311.03347 311.03347 23696.34 23696.34 615.61412 615.61412 88000 -8193.1291 -8193.1291 -8275.1848 -8275.1848 317.56407 317.56407 23675.647 23675.647 1387.2032 1387.2032 Loop time of 44.2468 on 1 procs for 1000 steps with 2000 atoms Performance: 1.953 ns/day, 12.291 hours/ns, 22.600 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 | 43.901 | 43.901 | 43.901 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12026 | 0.12026 | 0.12026 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17019 | 0.17019 | 0.17019 | 0.0 | 0.38 Other | | 0.05513 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20639e+06 ave 1.20639e+06 max 1.20639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206388 Ave neighs/atom = 603.194 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.479377793909, Press = 0.769780686549222 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8193.1291 -8193.1291 -8275.1848 -8275.1848 317.56407 317.56407 23675.647 23675.647 1387.2032 1387.2032 89000 -8191.4701 -8191.4701 -8274.0385 -8274.0385 319.54817 319.54817 23676.48 23676.48 1569.8535 1569.8535 Loop time of 45.2704 on 1 procs for 1000 steps with 2000 atoms Performance: 1.909 ns/day, 12.575 hours/ns, 22.089 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 | 44.977 | 44.977 | 44.977 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10041 | 0.10041 | 0.10041 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17763 | 0.17763 | 0.17763 | 0.0 | 0.39 Other | | 0.01501 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20739e+06 ave 1.20739e+06 max 1.20739e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207390 Ave neighs/atom = 603.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.449135476961, Press = 0.404997936400767 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8191.4701 -8191.4701 -8274.0385 -8274.0385 319.54817 319.54817 23676.48 23676.48 1569.8535 1569.8535 90000 -8191.0469 -8191.0469 -8272.2663 -8272.2663 314.32731 314.32731 23674.931 23674.931 1806.6528 1806.6528 Loop time of 48.1629 on 1 procs for 1000 steps with 2000 atoms Performance: 1.794 ns/day, 13.379 hours/ns, 20.763 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 | 47.86 | 47.86 | 47.86 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14031 | 0.14031 | 0.14031 | 0.0 | 0.29 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.148 | 0.148 | 0.148 | 0.0 | 0.31 Other | | 0.01498 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20716e+06 ave 1.20716e+06 max 1.20716e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207156 Ave neighs/atom = 603.578 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.437300023446, Press = -0.0670748102882295 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8191.0469 -8191.0469 -8272.2663 -8272.2663 314.32731 314.32731 23674.931 23674.931 1806.6528 1806.6528 91000 -8191.5439 -8191.5439 -8271.3477 -8271.3477 308.84883 308.84883 23675.648 23675.648 1785.6431 1785.6431 Loop time of 52.8513 on 1 procs for 1000 steps with 2000 atoms Performance: 1.635 ns/day, 14.681 hours/ns, 18.921 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.357 | 52.357 | 52.357 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20127 | 0.20127 | 0.20127 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2777 | 0.2777 | 0.2777 | 0.0 | 0.53 Other | | 0.01521 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20638e+06 ave 1.20638e+06 max 1.20638e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206382 Ave neighs/atom = 603.191 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.432804875839, Press = -0.918506618707911 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8191.5439 -8191.5439 -8271.3477 -8271.3477 308.84883 308.84883 23675.648 23675.648 1785.6431 1785.6431 92000 -8191.1072 -8191.1072 -8272.7722 -8272.7722 316.05184 316.05184 23704.15 23704.15 -335.2752 -335.2752 Loop time of 58.5938 on 1 procs for 1000 steps with 2000 atoms Performance: 1.475 ns/day, 16.276 hours/ns, 17.067 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.037 | 58.037 | 58.037 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19278 | 0.19278 | 0.19278 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30882 | 0.30882 | 0.30882 | 0.0 | 0.53 Other | | 0.0552 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20754e+06 ave 1.20754e+06 max 1.20754e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207538 Ave neighs/atom = 603.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.45528417915, Press = -0.693234891285659 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8191.1072 -8191.1072 -8272.7722 -8272.7722 316.05184 316.05184 23704.15 23704.15 -335.2752 -335.2752 93000 -8192.4952 -8192.4952 -8274.4188 -8274.4188 317.05253 317.05253 23719.475 23719.475 -1608.0356 -1608.0356 Loop time of 53.8761 on 1 procs for 1000 steps with 2000 atoms Performance: 1.604 ns/day, 14.966 hours/ns, 18.561 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.415 | 53.415 | 53.415 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22043 | 0.22043 | 0.22043 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2255 | 0.2255 | 0.2255 | 0.0 | 0.42 Other | | 0.01511 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20646e+06 ave 1.20646e+06 max 1.20646e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206456 Ave neighs/atom = 603.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.471550546861, Press = -0.248402678837795 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8192.4952 -8192.4952 -8274.4188 -8274.4188 317.05253 317.05253 23719.475 23719.475 -1608.0356 -1608.0356 94000 -8190.2049 -8190.2049 -8272.2118 -8272.2118 317.37545 317.37545 23723.471 23723.471 -1613.4811 -1613.4811 Loop time of 45.8938 on 1 procs for 1000 steps with 2000 atoms Performance: 1.883 ns/day, 12.748 hours/ns, 21.789 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.52 | 45.52 | 45.52 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099472 | 0.099472 | 0.099472 | 0.0 | 0.22 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23648 | 0.23648 | 0.23648 | 0.0 | 0.52 Other | | 0.03755 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20584e+06 ave 1.20584e+06 max 1.20584e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205838 Ave neighs/atom = 602.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.485781441746, Press = 0.13952962735071 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8190.2049 -8190.2049 -8272.2118 -8272.2118 317.37545 317.37545 23723.471 23723.471 -1613.4811 -1613.4811 95000 -8195.3191 -8195.3191 -8275.1479 -8275.1479 308.94567 308.94567 23717.174 23717.174 -1594.0774 -1594.0774 Loop time of 48.7759 on 1 procs for 1000 steps with 2000 atoms Performance: 1.771 ns/day, 13.549 hours/ns, 20.502 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.402 | 48.402 | 48.402 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12081 | 0.12081 | 0.12081 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21766 | 0.21766 | 0.21766 | 0.0 | 0.45 Other | | 0.0352 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20568e+06 ave 1.20568e+06 max 1.20568e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205680 Ave neighs/atom = 602.84 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.469797609279, Press = 0.482123499181956 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8195.3191 -8195.3191 -8275.1479 -8275.1479 308.94567 308.94567 23717.174 23717.174 -1594.0774 -1594.0774 96000 -8193.2618 -8193.2618 -8273.4996 -8273.4996 310.5286 310.5286 23698.957 23698.957 -98.993712 -98.993712 Loop time of 48.8214 on 1 procs for 1000 steps with 2000 atoms Performance: 1.770 ns/day, 13.561 hours/ns, 20.483 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.618 | 48.618 | 48.618 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080036 | 0.080036 | 0.080036 | 0.0 | 0.16 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.088455 | 0.088455 | 0.088455 | 0.0 | 0.18 Other | | 0.0351 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20554e+06 ave 1.20554e+06 max 1.20554e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205544 Ave neighs/atom = 602.772 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.461423291166, Press = 0.967493584049657 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8193.2618 -8193.2618 -8273.4996 -8273.4996 310.5286 310.5286 23698.957 23698.957 -98.993712 -98.993712 97000 -8191.6905 -8191.6905 -8272.9726 -8272.9726 314.57021 314.57021 23686.413 23686.413 1006.2209 1006.2209 Loop time of 45.9075 on 1 procs for 1000 steps with 2000 atoms Performance: 1.882 ns/day, 12.752 hours/ns, 21.783 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.467 | 45.467 | 45.467 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16047 | 0.16047 | 0.16047 | 0.0 | 0.35 Output | 0.016758 | 0.016758 | 0.016758 | 0.0 | 0.04 Modify | 0.24796 | 0.24796 | 0.24796 | 0.0 | 0.54 Other | | 0.01506 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20606e+06 ave 1.20606e+06 max 1.20606e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206062 Ave neighs/atom = 603.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.46544185488, Press = 0.913167490144879 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8191.6905 -8191.6905 -8272.9726 -8272.9726 314.57021 314.57021 23686.413 23686.413 1006.2209 1006.2209 98000 -8192.9196 -8192.9196 -8275.9636 -8275.9636 321.3887 321.3887 23666.199 23666.199 2050.1291 2050.1291 Loop time of 46.4645 on 1 procs for 1000 steps with 2000 atoms Performance: 1.859 ns/day, 12.907 hours/ns, 21.522 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.202 | 46.202 | 46.202 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07985 | 0.07985 | 0.07985 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1674 | 0.1674 | 0.1674 | 0.0 | 0.36 Other | | 0.01504 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20633e+06 ave 1.20633e+06 max 1.20633e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206334 Ave neighs/atom = 603.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.459736726478, Press = 0.638387042044392 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8192.9196 -8192.9196 -8275.9636 -8275.9636 321.3887 321.3887 23666.199 23666.199 2050.1291 2050.1291 99000 -8190.8975 -8190.8975 -8270.6491 -8270.6491 308.64714 308.64714 23667.605 23667.605 2548.9651 2548.9651 Loop time of 46.4783 on 1 procs for 1000 steps with 2000 atoms Performance: 1.859 ns/day, 12.911 hours/ns, 21.515 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 | 46.253 | 46.253 | 46.253 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080005 | 0.080005 | 0.080005 | 0.0 | 0.17 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12996 | 0.12996 | 0.12996 | 0.0 | 0.28 Other | | 0.01518 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20779e+06 ave 1.20779e+06 max 1.20779e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207790 Ave neighs/atom = 603.895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.422245990261, Press = 0.267098655030995 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8190.8975 -8190.8975 -8270.6491 -8270.6491 308.64714 308.64714 23667.605 23667.605 2548.9651 2548.9651 100000 -8194.5622 -8194.5622 -8274.2641 -8274.2641 308.45481 308.45481 23685.015 23685.015 796.93411 796.93411 Loop time of 46.2292 on 1 procs for 1000 steps with 2000 atoms Performance: 1.869 ns/day, 12.841 hours/ns, 21.631 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 | 45.776 | 45.776 | 45.776 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18048 | 0.18048 | 0.18048 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23784 | 0.23784 | 0.23784 | 0.0 | 0.51 Other | | 0.03519 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20714e+06 ave 1.20714e+06 max 1.20714e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207140 Ave neighs/atom = 603.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.421142809828, Press = 0.165457002399022 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8194.5622 -8194.5622 -8274.2641 -8274.2641 308.45481 308.45481 23685.015 23685.015 796.93411 796.93411 101000 -8189.4874 -8189.4874 -8270.4401 -8270.4401 313.29513 313.29513 23703.628 23703.628 18.094838 18.094838 Loop time of 46.3942 on 1 procs for 1000 steps with 2000 atoms Performance: 1.862 ns/day, 12.887 hours/ns, 21.554 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 | 45.971 | 45.971 | 45.971 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18017 | 0.18017 | 0.18017 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18726 | 0.18726 | 0.18726 | 0.0 | 0.40 Other | | 0.05523 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.2065e+06 ave 1.2065e+06 max 1.2065e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206496 Ave neighs/atom = 603.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.409708051922, Press = 0.130272437987109 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8189.4874 -8189.4874 -8270.4401 -8270.4401 313.29513 313.29513 23703.628 23703.628 18.094838 18.094838 102000 -8192.6121 -8192.6121 -8273.0773 -8273.0773 311.40885 311.40885 23700.56 23700.56 -175.53453 -175.53453 Loop time of 42.0176 on 1 procs for 1000 steps with 2000 atoms Performance: 2.056 ns/day, 11.672 hours/ns, 23.800 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.772 | 41.772 | 41.772 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10133 | 0.10133 | 0.10133 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12875 | 0.12875 | 0.12875 | 0.0 | 0.31 Other | | 0.01513 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.2053e+06 ave 1.2053e+06 max 1.2053e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205302 Ave neighs/atom = 602.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.428420199213, Press = 0.147320504749361 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8192.6121 -8192.6121 -8273.0773 -8273.0773 311.40885 311.40885 23700.56 23700.56 -175.53453 -175.53453 103000 -8188.1747 -8188.1747 -8270.2954 -8270.2954 317.81589 317.81589 23716.932 23716.932 -899.46194 -899.46194 Loop time of 40.5616 on 1 procs for 1000 steps with 2000 atoms Performance: 2.130 ns/day, 11.267 hours/ns, 24.654 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.379 | 40.379 | 40.379 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060038 | 0.060038 | 0.060038 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10805 | 0.10805 | 0.10805 | 0.0 | 0.27 Other | | 0.01495 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20596e+06 ave 1.20596e+06 max 1.20596e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205964 Ave neighs/atom = 602.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.440433282225, Press = 0.347991137772577 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8188.1747 -8188.1747 -8270.2954 -8270.2954 317.81589 317.81589 23716.932 23716.932 -899.46194 -899.46194 104000 -8192.8063 -8192.8063 -8276.2466 -8276.2466 322.92255 322.92255 23709.234 23709.234 -1037.3687 -1037.3687 Loop time of 39.6471 on 1 procs for 1000 steps with 2000 atoms Performance: 2.179 ns/day, 11.013 hours/ns, 25.223 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.304 | 39.304 | 39.304 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11905 | 0.11905 | 0.11905 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18933 | 0.18933 | 0.18933 | 0.0 | 0.48 Other | | 0.03505 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20539e+06 ave 1.20539e+06 max 1.20539e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205388 Ave neighs/atom = 602.694 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.443821168564, Press = 0.760633792021983 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8192.8063 -8192.8063 -8276.2466 -8276.2466 322.92255 322.92255 23709.234 23709.234 -1037.3687 -1037.3687 105000 -8191.7827 -8191.7827 -8273.105 -8273.105 314.72592 314.72592 23680.476 23680.476 1272.4055 1272.4055 Loop time of 38.9912 on 1 procs for 1000 steps with 2000 atoms Performance: 2.216 ns/day, 10.831 hours/ns, 25.647 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.688 | 38.688 | 38.688 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099356 | 0.099356 | 0.099356 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16916 | 0.16916 | 0.16916 | 0.0 | 0.43 Other | | 0.03506 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20617e+06 ave 1.20617e+06 max 1.20617e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206174 Ave neighs/atom = 603.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.450266899893, Press = 0.801392151714271 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8191.7827 -8191.7827 -8273.105 -8273.105 314.72592 314.72592 23680.476 23680.476 1272.4055 1272.4055 106000 -8193.8926 -8193.8926 -8273.8122 -8273.8122 309.29699 309.29699 23656.594 23656.594 2826.2173 2826.2173 Loop time of 34.0389 on 1 procs for 1000 steps with 2000 atoms Performance: 2.538 ns/day, 9.455 hours/ns, 29.378 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.834 | 33.834 | 33.834 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059755 | 0.059755 | 0.059755 | 0.0 | 0.18 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12966 | 0.12966 | 0.12966 | 0.0 | 0.38 Other | | 0.01522 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20658e+06 ave 1.20658e+06 max 1.20658e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206578 Ave neighs/atom = 603.289 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.443590171371, Press = 0.600671819401973 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8193.8926 -8193.8926 -8273.8122 -8273.8122 309.29699 309.29699 23656.594 23656.594 2826.2173 2826.2173 107000 -8189.141 -8189.141 -8270.9544 -8270.9544 316.62626 316.62626 23665.727 23665.727 2685.4406 2685.4406 Loop time of 35.5284 on 1 procs for 1000 steps with 2000 atoms Performance: 2.432 ns/day, 9.869 hours/ns, 28.147 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.305 | 35.305 | 35.305 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11743 | 0.11743 | 0.11743 | 0.0 | 0.33 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.090435 | 0.090435 | 0.090435 | 0.0 | 0.25 Other | | 0.01507 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20774e+06 ave 1.20774e+06 max 1.20774e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207740 Ave neighs/atom = 603.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.454716360702, Press = 0.000599810461755154 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8189.141 -8189.141 -8270.9544 -8270.9544 316.62626 316.62626 23665.727 23665.727 2685.4406 2685.4406 108000 -8193.4652 -8193.4652 -8273.7148 -8273.7148 310.57411 310.57411 23686.309 23686.309 736.44818 736.44818 Loop time of 31.6168 on 1 procs for 1000 steps with 2000 atoms Performance: 2.733 ns/day, 8.782 hours/ns, 31.629 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.373 | 31.373 | 31.373 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11961 | 0.11961 | 0.11961 | 0.0 | 0.38 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.10895 | 0.10895 | 0.10895 | 0.0 | 0.34 Other | | 0.01493 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20709e+06 ave 1.20709e+06 max 1.20709e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207092 Ave neighs/atom = 603.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.466078972106, Press = -0.121871811164582 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8193.4652 -8193.4652 -8273.7148 -8273.7148 310.57411 310.57411 23686.309 23686.309 736.44818 736.44818 109000 -8193.6816 -8193.6816 -8274.5284 -8274.5284 312.88542 312.88542 23704.014 23704.014 -548.37974 -548.37974 Loop time of 33.7379 on 1 procs for 1000 steps with 2000 atoms Performance: 2.561 ns/day, 9.372 hours/ns, 29.640 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.466 | 33.466 | 33.466 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12793 | 0.12793 | 0.12793 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10889 | 0.10889 | 0.10889 | 0.0 | 0.32 Other | | 0.03495 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20763e+06 ave 1.20763e+06 max 1.20763e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207634 Ave neighs/atom = 603.817 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.47264028078, Press = -0.145728063861653 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8193.6816 -8193.6816 -8274.5284 -8274.5284 312.88542 312.88542 23704.014 23704.014 -548.37974 -548.37974 110000 -8191.2111 -8191.2111 -8271.547 -8271.547 310.90811 310.90811 23713.746 23713.746 -895.05441 -895.05441 Loop time of 35.2016 on 1 procs for 1000 steps with 2000 atoms Performance: 2.454 ns/day, 9.778 hours/ns, 28.408 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.937 | 34.937 | 34.937 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099735 | 0.099735 | 0.099735 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12923 | 0.12923 | 0.12923 | 0.0 | 0.37 Other | | 0.03597 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.2067e+06 ave 1.2067e+06 max 1.2067e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206700 Ave neighs/atom = 603.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.464906822042, Press = -0.0216659516241139 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8191.2111 -8191.2111 -8271.547 -8271.547 310.90811 310.90811 23713.746 23713.746 -895.05441 -895.05441 111000 -8190.8918 -8190.8918 -8272.7173 -8272.7173 316.67326 316.67326 23727.542 23727.542 -1988.1664 -1988.1664 Loop time of 30.3485 on 1 procs for 1000 steps with 2000 atoms Performance: 2.847 ns/day, 8.430 hours/ns, 32.951 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.042 | 30.042 | 30.042 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10028 | 0.10028 | 0.10028 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17102 | 0.17102 | 0.17102 | 0.0 | 0.56 Other | | 0.03516 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20629e+06 ave 1.20629e+06 max 1.20629e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206294 Ave neighs/atom = 603.147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.44818320749, Press = 0.200152025416704 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8190.8918 -8190.8918 -8272.7173 -8272.7173 316.67326 316.67326 23727.542 23727.542 -1988.1664 -1988.1664 112000 -8193.6985 -8193.6985 -8274.3889 -8274.3889 312.28018 312.28018 23734.109 23734.109 -2742.3921 -2742.3921 Loop time of 36.4741 on 1 procs for 1000 steps with 2000 atoms Performance: 2.369 ns/day, 10.132 hours/ns, 27.417 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.23 | 36.23 | 36.23 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099803 | 0.099803 | 0.099803 | 0.0 | 0.27 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12862 | 0.12862 | 0.12862 | 0.0 | 0.35 Other | | 0.01564 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20684e+06 ave 1.20684e+06 max 1.20684e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206836 Ave neighs/atom = 603.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.446302253434, Press = 0.73533385478195 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8193.6985 -8193.6985 -8274.3889 -8274.3889 312.28018 312.28018 23734.109 23734.109 -2742.3921 -2742.3921 113000 -8192.1916 -8192.1916 -8272.7087 -8272.7087 311.60935 311.60935 23705.104 23705.104 -425.67127 -425.67127 Loop time of 34.8273 on 1 procs for 1000 steps with 2000 atoms Performance: 2.481 ns/day, 9.674 hours/ns, 28.713 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.583 | 34.583 | 34.583 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059283 | 0.059283 | 0.059283 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14882 | 0.14882 | 0.14882 | 0.0 | 0.43 Other | | 0.03586 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.2059e+06 ave 1.2059e+06 max 1.2059e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205896 Ave neighs/atom = 602.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.418302917442, Press = 0.96419236364264 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8192.1916 -8192.1916 -8272.7087 -8272.7087 311.60935 311.60935 23705.104 23705.104 -425.67127 -425.67127 114000 -8192.6866 -8192.6866 -8273.2601 -8273.2601 311.82798 311.82798 23686.203 23686.203 802.96287 802.96287 Loop time of 32.2145 on 1 procs for 1000 steps with 2000 atoms Performance: 2.682 ns/day, 8.948 hours/ns, 31.042 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.952 | 31.952 | 31.952 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099899 | 0.099899 | 0.099899 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.12704 | 0.12704 | 0.12704 | 0.0 | 0.39 Other | | 0.03511 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20685e+06 ave 1.20685e+06 max 1.20685e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206850 Ave neighs/atom = 603.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.413666780001, Press = 0.560882472672259 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8192.6866 -8192.6866 -8273.2601 -8273.2601 311.82798 311.82798 23686.203 23686.203 802.96287 802.96287 115000 -8189.9781 -8189.9781 -8273.7157 -8273.7157 324.0732 324.0732 23686.731 23686.731 872.83907 872.83907 Loop time of 36.4411 on 1 procs for 1000 steps with 2000 atoms Performance: 2.371 ns/day, 10.123 hours/ns, 27.442 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.217 | 36.217 | 36.217 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059702 | 0.059702 | 0.059702 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14968 | 0.14968 | 0.14968 | 0.0 | 0.41 Other | | 0.01507 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20752e+06 ave 1.20752e+06 max 1.20752e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207520 Ave neighs/atom = 603.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.401852404975, Press = 0.314480610060776 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8189.9781 -8189.9781 -8273.7157 -8273.7157 324.0732 324.0732 23686.731 23686.731 872.83907 872.83907 116000 -8193.1832 -8193.1832 -8273.4216 -8273.4216 310.53106 310.53106 23689.346 23689.346 583.88286 583.88286 Loop time of 33.5822 on 1 procs for 1000 steps with 2000 atoms Performance: 2.573 ns/day, 9.328 hours/ns, 29.778 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.398 | 33.398 | 33.398 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079889 | 0.079889 | 0.079889 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.089479 | 0.089479 | 0.089479 | 0.0 | 0.27 Other | | 0.01503 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20764e+06 ave 1.20764e+06 max 1.20764e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207638 Ave neighs/atom = 603.819 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.392388029577, Press = 0.127603495264328 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8193.1832 -8193.1832 -8273.4216 -8273.4216 310.53106 310.53106 23689.346 23689.346 583.88286 583.88286 117000 -8189.9992 -8189.9992 -8270.6171 -8270.6171 311.9996 311.9996 23692.594 23692.594 763.49723 763.49723 Loop time of 32.4728 on 1 procs for 1000 steps with 2000 atoms Performance: 2.661 ns/day, 9.020 hours/ns, 30.795 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.227 | 32.227 | 32.227 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12126 | 0.12126 | 0.12126 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10926 | 0.10926 | 0.10926 | 0.0 | 0.34 Other | | 0.01524 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20759e+06 ave 1.20759e+06 max 1.20759e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207586 Ave neighs/atom = 603.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.371285677398, Press = -0.033969430647462 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8189.9992 -8189.9992 -8270.6171 -8270.6171 311.9996 311.9996 23692.594 23692.594 763.49723 763.49723 118000 -8192.4512 -8192.4512 -8274.1446 -8274.1446 316.16192 316.16192 23695.952 23695.952 89.849956 89.849956 Loop time of 32.9361 on 1 procs for 1000 steps with 2000 atoms Performance: 2.623 ns/day, 9.149 hours/ns, 30.362 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.712 | 32.712 | 32.712 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079535 | 0.079535 | 0.079535 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10969 | 0.10969 | 0.10969 | 0.0 | 0.33 Other | | 0.03511 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20697e+06 ave 1.20697e+06 max 1.20697e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206972 Ave neighs/atom = 603.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.349077692917, Press = -0.392936645608208 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8192.4512 -8192.4512 -8274.1446 -8274.1446 316.16192 316.16192 23695.952 23695.952 89.849956 89.849956 119000 -8189.1975 -8189.1975 -8271.825 -8271.825 319.77688 319.77688 23725.259 23725.259 -1581.1527 -1581.1527 Loop time of 28.9449 on 1 procs for 1000 steps with 2000 atoms Performance: 2.985 ns/day, 8.040 hours/ns, 34.548 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.702 | 28.702 | 28.702 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079656 | 0.079656 | 0.079656 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10822 | 0.10822 | 0.10822 | 0.0 | 0.37 Other | | 0.05522 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20601e+06 ave 1.20601e+06 max 1.20601e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206010 Ave neighs/atom = 603.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.334984016899, Press = -0.575555889095914 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8189.1975 -8189.1975 -8271.825 -8271.825 319.77688 319.77688 23725.259 23725.259 -1581.1527 -1581.1527 120000 -8194.6219 -8194.6219 -8271.8621 -8271.8621 298.92764 298.92764 23738.307 23738.307 -2758.458 -2758.458 Loop time of 30.6288 on 1 procs for 1000 steps with 2000 atoms Performance: 2.821 ns/day, 8.508 hours/ns, 32.649 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.385 | 30.385 | 30.385 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099502 | 0.099502 | 0.099502 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12902 | 0.12902 | 0.12902 | 0.0 | 0.42 Other | | 0.01502 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20446e+06 ave 1.20446e+06 max 1.20446e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1204460 Ave neighs/atom = 602.23 Neighbor list builds = 0 Dangerous builds = 0 23699.6424161108 LAMMPS calculation completed