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 = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (40.5 40.5 40.5) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000466108 secs Initial system volume: 66430.3564136181 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13309.144 -13309.144 -13440 -13440 253.15 253.15 66430.356 66430.356 2103.9797 2103.9797 1000 -13172.725 -13172.725 -13312.645 -13312.645 270.68515 270.68515 67128.135 67128.135 -1001.1397 -1001.1397 Loop time of 35.9916 on 1 procs for 1000 steps with 4000 atoms Performance: 2.401 ns/day, 9.998 hours/ns, 27.784 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.119 | 35.119 | 35.119 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24334 | 0.24334 | 0.24334 | 0.0 | 0.68 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.5569 | 0.5569 | 0.5569 | 0.0 | 1.55 Other | | 0.07226 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13172.725 -13172.725 -13312.645 -13312.645 270.68515 270.68515 67128.135 67128.135 -1001.1397 -1001.1397 2000 -13179.912 -13179.912 -13310.771 -13310.771 253.15568 253.15568 66992.531 66992.531 380.10272 380.10272 Loop time of 38.1577 on 1 procs for 1000 steps with 4000 atoms Performance: 2.264 ns/day, 10.599 hours/ns, 26.207 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.605 | 37.605 | 37.605 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1232 | 0.1232 | 0.1232 | 0.0 | 0.32 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.35739 | 0.35739 | 0.35739 | 0.0 | 0.94 Other | | 0.07212 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8118 ave 8118 max 8118 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: 558098 ave 558098 max 558098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558098 Ave neighs/atom = 139.524 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13138.851 -13138.851 -13289.536 -13289.536 291.50907 291.50907 67101.347 67101.347 451.46451 451.46451 3000 -13138.537 -13138.537 -13288.055 -13288.055 289.25412 289.25412 67143.596 67143.596 123.66875 123.66875 Loop time of 38.9228 on 1 procs for 1000 steps with 4000 atoms Performance: 2.220 ns/day, 10.812 hours/ns, 25.692 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.279 | 38.279 | 38.279 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12396 | 0.12396 | 0.12396 | 0.0 | 0.32 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.47759 | 0.47759 | 0.47759 | 0.0 | 1.23 Other | | 0.04177 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8094 ave 8094 max 8094 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: 557980 ave 557980 max 557980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557980 Ave neighs/atom = 139.495 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13138.537 -13138.537 -13288.055 -13288.055 289.25412 289.25412 67143.596 67143.596 123.66875 123.66875 4000 -13134.233 -13134.233 -13289.098 -13289.098 299.59645 299.59645 67158.747 67158.747 -3.1971493 -3.1971493 Loop time of 38.1522 on 1 procs for 1000 steps with 4000 atoms Performance: 2.265 ns/day, 10.598 hours/ns, 26.211 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.44 | 37.44 | 37.44 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13328 | 0.13328 | 0.13328 | 0.0 | 0.35 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.5372 | 0.5372 | 0.5372 | 0.0 | 1.41 Other | | 0.04199 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8065 ave 8065 max 8065 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: 557954 ave 557954 max 557954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557954 Ave neighs/atom = 139.488 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13134.233 -13134.233 -13289.098 -13289.098 299.59645 299.59645 67158.747 67158.747 -3.1971493 -3.1971493 5000 -13140.218 -13140.218 -13291.075 -13291.075 291.84305 291.84305 67145.161 67145.161 -31.845126 -31.845126 Loop time of 35.9822 on 1 procs for 1000 steps with 4000 atoms Performance: 2.401 ns/day, 9.995 hours/ns, 27.791 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Secection | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.662 | 35.662 | 35.662 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23312 | 0.23312 | 0.23312 | 0.0 | 0.64 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50773 | 0.50773 | 0.50773 | 0.0 | 1.39 Other | | 0.08187 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8113 ave 8113 max 8113 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: 557992 ave 557992 max 557992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557992 Ave neighs/atom = 139.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.021015079491, Press = 531.623597473317 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13161.079 -13161.079 -13300.608 -13300.608 269.9284 269.9284 67079.168 67079.168 70.239859 70.239859 6000 -13155.453 -13155.453 -13295.887 -13295.887 271.67929 271.67929 67211.639 67211.639 -1216.9042 -1216.9042 Loop time of 36.6135 on 1 procs for 1000 steps with 4000 atoms Performance: 2.360 ns/day, 10.170 hours/ns, 27.312 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.844 | 35.844 | 35.844 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14318 | 0.14318 | 0.14318 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.58486 | 0.58486 | 0.58486 | 0.0 | 1.60 Other | | 0.04182 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8108 ave 8108 max 8108 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: 558074 ave 558074 max 558074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558074 Ave neighs/atom = 139.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.862715297848, Press = 27.0704868166395 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13155.453 -13155.453 -13295.887 -13295.887 271.67929 271.67929 67211.639 67211.639 -1216.9042 -1216.9042 7000 -13161.297 -13161.297 -13300.475 -13300.475 269.24898 269.24898 67107.05 67107.05 -290.25456 -290.25456 Loop time of 36.5722 on 1 procs for 1000 steps with 4000 atoms Performance: 2.362 ns/day, 10.159 hours/ns, 27.343 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.862 | 35.862 | 35.862 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17277 | 0.17277 | 0.17277 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51598 | 0.51598 | 0.51598 | 0.0 | 1.41 Other | | 0.02184 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8056 ave 8056 max 8056 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: 557736 ave 557736 max 557736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557736 Ave neighs/atom = 139.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.999415990226, Press = -9.25245259003389 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13161.297 -13161.297 -13300.475 -13300.475 269.24898 269.24898 67107.05 67107.05 -290.25456 -290.25456 8000 -13157.605 -13157.605 -13299.483 -13299.483 274.47255 274.47255 67046.297 67046.297 578.23002 578.23002 Loop time of 32.5132 on 1 procs for 1000 steps with 4000 atoms Performance: 2.657 ns/day, 9.031 hours/ns, 30.757 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.909 | 31.909 | 31.909 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093171 | 0.093171 | 0.093171 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42926 | 0.42926 | 0.42926 | 0.0 | 1.32 Other | | 0.08179 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8125 ave 8125 max 8125 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: 558024 ave 558024 max 558024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558024 Ave neighs/atom = 139.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.947749214543, Press = 8.52927492784972 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13157.605 -13157.605 -13299.483 -13299.483 274.47255 274.47255 67046.297 67046.297 578.23002 578.23002 9000 -13159.638 -13159.638 -13301.848 -13301.848 275.11553 275.11553 67087.716 67087.716 -0.21646575 -0.21646575 Loop time of 31.078 on 1 procs for 1000 steps with 4000 atoms Performance: 2.780 ns/day, 8.633 hours/ns, 32.177 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 | 30.521 | 30.521 | 30.521 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092608 | 0.092608 | 0.092608 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38251 | 0.38251 | 0.38251 | 0.0 | 1.23 Other | | 0.08166 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8061 ave 8061 max 8061 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: 558156 ave 558156 max 558156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558156 Ave neighs/atom = 139.539 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.622143398963, Press = 9.83419944382697 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13159.638 -13159.638 -13301.848 -13301.848 275.11553 275.11553 67087.716 67087.716 -0.21646575 -0.21646575 10000 -13159.896 -13159.896 -13300.091 -13300.091 271.21677 271.21677 67121.381 67121.381 -418.58958 -418.58958 Loop time of 30.8508 on 1 procs for 1000 steps with 4000 atoms Performance: 2.801 ns/day, 8.570 hours/ns, 32.414 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 | 30.369 | 30.369 | 30.369 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1362 | 0.1362 | 0.1362 | 0.0 | 0.44 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.32391 | 0.32391 | 0.32391 | 0.0 | 1.05 Other | | 0.02178 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8108 ave 8108 max 8108 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: 557966 ave 557966 max 557966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557966 Ave neighs/atom = 139.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.941972778062, Press = 6.68779315271624 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13159.896 -13159.896 -13300.091 -13300.091 271.21677 271.21677 67121.381 67121.381 -418.58958 -418.58958 11000 -13157.676 -13157.676 -13297.717 -13297.717 270.91742 270.91742 67126.103 67126.103 -282.46909 -282.46909 Loop time of 30.2991 on 1 procs for 1000 steps with 4000 atoms Performance: 2.852 ns/day, 8.416 hours/ns, 33.004 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.61 | 29.61 | 29.61 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21316 | 0.21316 | 0.21316 | 0.0 | 0.70 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.41453 | 0.41453 | 0.41453 | 0.0 | 1.37 Other | | 0.06164 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8054 ave 8054 max 8054 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: 557966 ave 557966 max 557966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557966 Ave neighs/atom = 139.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.131364520644, Press = 0.924892653761855 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13157.676 -13157.676 -13297.717 -13297.717 270.91742 270.91742 67126.103 67126.103 -282.46909 -282.46909 12000 -13163.407 -13163.407 -13302.387 -13302.387 268.8655 268.8655 66981.609 66981.609 1149.5823 1149.5823 Loop time of 29.7016 on 1 procs for 1000 steps with 4000 atoms Performance: 2.909 ns/day, 8.250 hours/ns, 33.668 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.259 | 29.259 | 29.259 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092788 | 0.092788 | 0.092788 | 0.0 | 0.31 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28776 | 0.28776 | 0.28776 | 0.0 | 0.97 Other | | 0.0617 | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8061 ave 8061 max 8061 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: 557878 ave 557878 max 557878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557878 Ave neighs/atom = 139.47 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.327546515791, Press = 0.79109357930421 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13137.077 -13137.077 -13289.095 -13289.095 294.0882 294.0882 67080.137 67080.137 912.30706 912.30706 13000 -13133.849 -13133.849 -13287.802 -13287.802 297.83326 297.83326 67036.421 67036.421 1512.1109 1512.1109 Loop time of 27.237 on 1 procs for 1000 steps with 4000 atoms Performance: 3.172 ns/day, 7.566 hours/ns, 36.715 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.626 | 26.626 | 26.626 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15032 | 0.15032 | 0.15032 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4192 | 0.4192 | 0.4192 | 0.0 | 1.54 Other | | 0.04142 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8090 ave 8090 max 8090 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: 558046 ave 558046 max 558046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558046 Ave neighs/atom = 139.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.259163912202, Press = 1.21022434909373 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13133.849 -13133.849 -13287.802 -13287.802 297.83326 297.83326 67036.421 67036.421 1512.1109 1512.1109 14000 -13137.414 -13137.414 -13290.335 -13290.335 295.83602 295.83602 67068.142 67068.142 940.57253 940.57253 Loop time of 27.9649 on 1 procs for 1000 steps with 4000 atoms Performance: 3.090 ns/day, 7.768 hours/ns, 35.759 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.399 | 27.399 | 27.399 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11309 | 0.11309 | 0.11309 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39153 | 0.39153 | 0.39153 | 0.0 | 1.40 Other | | 0.0616 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8041 ave 8041 max 8041 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: 558252 ave 558252 max 558252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558252 Ave neighs/atom = 139.563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.244163046735, Press = 2.72547502421508 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metalP_metal 14000 -13159.887 -13159.887 -13298.368 -13298.368 267.90093 267.90093 67105.749 67105.749 -132.60602 -132.60602 15000 -13163.29 -13163.29 -13302.435 -13302.435 269.18406 269.18406 67071.024 67071.024 72.901676 72.901676 Loop time of 28.6216 on 1 procs for 1000 steps with 4000 atoms Performance: 3.019 ns/day, 7.950 hours/ns, 34.939 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.143 | 28.143 | 28.143 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052664 | 0.052664 | 0.052664 | 0.0 | 0.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.36378 | 0.36378 | 0.36378 | 0.0 | 1.27 Other | | 0.06166 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8093 ave 8093 max 8093 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: 557956 ave 557956 max 557956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557956 Ave neighs/atom = 139.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.908826283126, Press = 1.80703621272541 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13163.29 -13163.29 -13302.435 -13302.435 269.18406 269.18406 67071.024 67071.024 72.901676 72.901676 16000 -13156.686 -13156.686 -13299.24 -13299.24 275.78158 275.78158 67095.92 67095.92 -23.95422 -23.95422 Loop time of 26.5042 on 1 procs for 1000 steps with 4000 atoms Performance: 3.260 ns/day, 7.362 hours/ns, 37.730 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.04 | 26.04 | 26.04 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071955 | 0.071955 | 0.071955 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35133 | 0.35133 | 0.35133 | 0.0 | 1.33 Other | | 0.04137 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8074 ave 8074 max 8074 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: 558114 ave 558114 max 558114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558114 Ave neighs/atom = 139.529 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.774067755697, Press = 2.59914434821963 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13156.686 -13156.686 -13299.24 -13299.24 275.78158 275.78158 67095.92 67095.92 -23.95422 -23.95422 17000 -13164.138 -13164.138 -13302.114 -13302.114 266.92382 266.92382 67101.889 67101.889 -366.14391 -366.14391 Loop time of 25.9756 on 1 procs for 1000 steps with 4000 atoms Performance: 3.326 ns/day, 7.215 hours/ns, 38.498 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.47 | 25.47 | 25.47 | 0.0 | 98.05 Neigh | 0 | 0 | | 0.0 | 0.00 Comm | 0.063277 | 0.063277 | 0.063277 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3864 | 0.3864 | 0.3864 | 0.0 | 1.49 Other | | 0.02192 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8071 ave 8071 max 8071 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: 557736 ave 557736 max 557736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557736 Ave neighs/atom = 139.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.506840045434, Press = 4.63998663037051 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13134.31 -13134.31 -13285.736 -13285.736 292.94431 292.94431 67127.68 67127.68 408.7584 408.7584 18000 -13138.906 -13138.906 -13290.155 -13290.155 292.60113 292.60113 67160.94 67160.94 -104.94016 -104.94016 Loop time of 25.9935 on 1 procs for 1000 steps with 4000 atoms Performance: 3.324 ns/day, 7.220 hours/ns, 38.471 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.587 | 25.587 | 25.587 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11278 | 0.11278 | 0.11278 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25144 | 0.25144 | 0.25144 | 0.0 | 0.97 Other | | 0.04175 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8044 ave 8044 max 8044 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: 557794 ave 557794 max 557794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557794 Ave neighs/atom = 139.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.5266730966, Press = 4.73945709101264 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13138.906 -13138.906 -13290.155 -13290.155 292.60113 292.60113 67160.94 67160.94 -104.94016 -104.94016 19000 -13133.859 -13133.859 -13290.338 -13290.338 302.71864 302.71864 67239.969 67239.969 -1058.7384 -1058.7384 Loop time of 24.1219 on 1 procs for 1000 steps with 4000 atoms Performance: 3.582 ns/day, 6.701 hours/ns, 41.456 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 | 23.595 | 23.595 | 23.595 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15249 | 0.15249 | 0.15249 | 0.0 | 0.63 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33261 | 0.33261 | 0.33261 | 0.0 | 1.38 Other | | 0.04178 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8024 ave 8024 max 8024 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: 557866 ave 557866 max 557866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557866 Ave neighs/atom = 139.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.631477150406, Press = 4.74078741163258 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13133.859 -13133.859 -13290.338 -13290.338 302.71864 302.71864 67239.969 67239.969 -1058.7384 -1058.7384 20000 -13139.175 -13139.175 -13290.173 -13290.173 292.1158 292.1158 67200.636 67200.636 -635.06158 -635.06158 Loop time of 24.123 on 1 procs for 1000 steps with 4000 atoms Performance: 3.582 ns/day, 6.701 hours/ns, 41.454 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 | 23.698 | 23.698 | 23.698 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092663 | 0.092663 | 0.092663 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31082 | 0.31082 | 0.31082 | 0.0 | 1.29 Other | | 0.02176 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8077 ave 8077 max 8077 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: 557624 ave 557624 max 557624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557624 Ave neighs/atom = 139.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.689251341439, Press = 2.36848750608715 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13139.175 -13139.175 -13290.173 -13290.173 292.1158 292.1158 67200.636 67200.636 -635.06158 -635.06158 21000 -13134.919 -13134.919 -13288.342 -13288.342 296.80661 296.80661 67204.163 67204.163 -530.72356 -530.72356 Loop time of 26.8873 on 1 procs for 1000 steps with 4000 atoms Performance: 3.213 ns/day, 7.469 hours/ns, 37.192 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.46 | 26.46 | 26.46 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092621 | 0.092621 | 0.092621 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29312 | 0.29312 | 0.29312 | 0.0 | 1.09 Other | | 0.0417 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8029 ave 8029 max 8029 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: 557632 ave 557632 max 557632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557632 Ave neighs/atom = 139.408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.719058747317, Press = 1.49862620411713 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13134.919 -13134.919 -13288.342 -13288.342 296.80661 296.80661 67204.163 67204.163 -530.72356 -530.72356 22000 -13145.53 -13145.53 -13292.064 -13292.064 283.47845 283.47845 67170.024 67170.024 -485.72091 -485.72091 Loop time of 27.9048 on 1 procs for 1000 steps with 4000 atoms Performance: 3.096 ns/day, 7.751 hours/ns, 35.836 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.256 | 27.256 | 27.256 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11358 | 0.11358 | 0.11358 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4433 | 0.4433 | 0.4433 | 0.0 | 1.59 Other | | 0.0921 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 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: 557740 ave 557740 max 557740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557740 Ave neighs/atom = 139.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.621333469435, Press = 1.14040862890157 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13145.53 -13145.53 -13292.064 -13292.064 283.47845 283.47845 67170.024 67170.024 -485.72091 -485.72091 23000 -13136.191 -13136.191 -13289.078 -13289.078 295.77061 295.77061 67226.044 67226.044 -876.02779 -876.02779 Loop time of 26.4196 on 1 procs for 1000 steps with 4000 atoms Performance: 3.270 ns/day, 7.339 hours/ns, 37.851 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.93 | 25.93 | 25.93 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092729 | 0.092729 | 0.092729 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35528 | 0.35528 | 0.35528 | 0.0 | 1.34 Other | | 0.04173 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8060 ave 8060 max 8060 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: 557722 ave 557722 max 557722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557722 Ave neighs/atom = 139.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.526302272379, Press = 0.0436679572645989 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13136.191 -13136.191 -13289.078 -13289.078 295.77061 295.77061 67226.044 67226.044 -876.02779 -876.02779 24000 -13136.427 -13136.427 -13288.493 -13288.493 294.18148 294.18148 67246.46 67246.46 -1083.597 -1083.597 Loop time of 25.9874 on 1 procs for 1000 steps with 4000 atoms Performance: 3.325 ns/day, 7.219 hours/ns, 38.480 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.474 | 25.474 | 25.474 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11314 | 0.11314 | 0.11314 | 0.0 | 0.44 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.37862 | 0.37862 | 0.37862 | 0.0 | 1.46 Other | | 0.0218 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8003 ave 8003 max 8003 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: 557730 ave 557730 max 557730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557730 Ave neighs/atom = 139.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.472380402165, Press = -1.35280052381228 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13136.427 -13136.427 -13288.493 -13288.493 294.18148 294.18148 67246.46 67246.46 -1083.597 -1083.597 25000 -13138.631 -13138.631 -13290.564 -13290.564 293.92595 293.92595 67162.129 67162.129 -163.33103 -163.33103 Loop time of 26.0313 on 1 procs for 1000 steps with 4000 atoms Performance: 3.319 ns/day, 7.231 hours/ns, 38.415 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.476 | 25.476 | 25.476 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11275 | 0.11275 | 0.11275 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42095 | 0.42095 | 0.42095 | 0.0 | 1.62 Other | | 0.02195 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8059 ave 8059 max 8059 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: 557686 ave 557686 max 557686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557686 Ave neighs/atom = 139.422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.5342769746, Press = -0.614880838448305 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13138.631 -13138.631 -13290.564 -13290.564 293.92595 293.92595 67162.129 67162.129 -163.33103 -163.33103 26000 -13137.07 -13137.07 -13289.256 -13289.256 294.414 294.414 67155.621 67155.621 -85.42789 -85.42789 Loop time of 27.2034 on 1 procs for 1000 steps with 4000 atoms Performance: 3.176 ns/day, 7.557 hours/ns, 36.760 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.678 | 26.678 | 26.678 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11242 | 0.11242 | 0.11242 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39153 | 0.39153 | 0.39153 | 0.0 | 1.44 Other | | 0.02173 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8033 ave 8033 max 8033 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: 557834 ave 557834 max 557834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557834 Ave neighs/atom = 139.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.567418297639, Press = -0.0383494922023594 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13137.07 -13137.07 -13289.256 -13289.256 294.414 294.414 67155.621 67155.621 -85.42789 -85.42789 27000 -13141.914 -13141.914 -13290.936 -13290.936 288.29399 288.29399 67120.799 67120.799 116.06442 116.06442 Loop time of 27.7639 on 1 procs for 1000 steps with 4000 atoms Performance: 3.112 ns/day, 7.712 hours/ns, 36.018 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.177 | 27.177 | 27.177 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11299 | 0.11299 | 0.11299 | 0.0 | 0.41 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.41184 | 0.41184 | 0.41184 | 0.0 | 1.48 Other | | 0.06171 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8081 ave 8081 max 8081 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: 557870 ave 557870 max 557870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557870 Ave neighs/atom = 139.468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.579355610953, Press = -0.193295475370859 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13141.914 -13141.914 -13290.936 -13290.936 288.29399 288.29399 67120.799 67120.799 116.06442 116.06442 28000 -13135.674 -13135.674 -13289.525 -13289.525 297.63428 297.63428 67096.879 67096.879 574.18505 574.18505 Loop time of 25.6127 on 1 procs for 1000 steps with 4000 atoms Performance: 3.373 ns/day, 7.115 hours/ns, 39.043 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.133 | 25.133 | 25.133 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092514 | 0.092514 | 0.092514 | 0.0 | 0.36 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.31562 | 0.31562 | 0.31562 | 0.0 | 1.23 Other | | 0.07152 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8039 ave 8039 max 8039 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: 557924 ave 557924 max 557924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557924 Ave neighs/atom = 139.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.549961223364, Press = 0.243760243973167 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13135.674 -13135.674 -13289.525 -13289.525 297.63428 297.63428 67096.879 67096.879 574.18505 574.18505 29000 -13135.442 -13135.442 -13286.945 -13286.945 293.09392 293.09392 67067.216 67067.216 1173.8851 1173.8851 Loop time of 27.5448 on 1 procs for 1000 steps with 4000 atoms Performance: 3.137 ns/day, 7.651 hours/ns, 36.304 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.87 | 26.87 | 26.87 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17395 | 0.17395 | 0.17395 | 0.0 | 0.63 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45869 | 0.45869 | 0.45869 | 0.0 | 1.67 Other | | 0.04197 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8081 ave 8081 max 8081 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: 557936 ave 557936 max 557936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557936 Ave neighs/atom = 139.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.516019034485, Press = 1.1407058551219 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13135.442 -13135.442 -13286.945 -13286.945 293.09392 293.09392 67067.216 67067.216 1173.8851 1173.8851 30000 -13138.441 -13138.441 -13286.675 -13286.675 286.76953 286.76953 66997.088 66997.088 1965.2292 1965.2292 Loop time of 27.0277 on 1 procs for 1000 steps with 4000 atoms Performance: 3.197 ns/day, 7.508 hours/ns, 36.999 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.541 | 26.541 | 26.541 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13324 | 0.13324 | 0.13324 | 0.0 | 0.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29127 | 0.29127 | 0.29127 | 0.0 | 1.08 Other | | 0.06167 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8046 ave 8046 max 8046 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: 558078 ave 558078 max 558078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558078 Ave neighs/atom = 139.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.540566563556, Press = 2.05988490240741 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13138.441 -13138.441 -13286.675 -13286.675 286.76953 286.76953 66997.088 66997.088 1965.2292 1965.2292 31000 -13132.667 -13132.667 -13288.982 -13288.982 302.40188 302.40188 67105.443 67105.443 769.0254 769.0254 Loop time of 26.2751 on 1 procs for 1000 steps with 4000 atoms Performance: 3.288 ns/day, 7.299 hours/ns, 38.059 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.869 | 25.869 | 25.869 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073079 | 0.073079 | 0.073079 | 0.0 | 0.28 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.31127 | 0.31127 | 0.31127 | 0.0 | 1.18 Other | | 0.02169 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8013 ave 8013 max 8013 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: 558192 ave 558192 max 558192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558192 Ave neighs/atom = 139.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.589873162971, Press = 2.02102327117021 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13132.667 -13132.667 -13288.982 -13288.982 302.40188 302.40188 67105.443 67105.443 769.0254 769.0254 32000 -13138.589 -13138.589 -13289.172 -13289.172 291.31245 291.31245 67126.011 67126.011 244.20181 244.20181 Loop time of 27.0624 on 1 procs for 1000 steps with 4000 atoms Performance: 3.193 ns/day, 7.517 hours/ns, 36.952 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.594 | 26.594 | 26.594 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053012 | 0.053012 | 0.053012 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33371 | 0.33371 | 0.33371 | 0.0 | 1.23 Other | | 0.08189 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8092 ave 8092 max 8092 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: 558000 ave 558000 max 558000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558000 Ave neighs/atom = 139.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.601139676767, Press = 1.58396902737629 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13138.589 -13138.589 -13289.172 -13289.172 291.31245 291.31245 67126.011 67126.011 244.20181 244.20181 33000 -13142.017 -13142.017 -13291.426 -13291.426 289.04184 289.04184 67119.39 67119.39 248.07202 248.07202 Loop time of 26.7481 on 1 procs for 1000 steps with 4000 atoms Performance: 3.230 ns/day, 7.430 hours/ns, 37.386 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.14 | 26.14 | 26.14 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20274 | 0.20274 | 0.20274 | 0.0 | 0.76 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3835 | 0.3835 | 0.3835 | 0.0 | 1.43 Other | | 0.02183 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8027 ave 8027 max 8027 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: 557994 ave 557994 max 557994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557994 Ave neighs/atom = 139.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.587084874513, Press = 1.70673572501682 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13142.017 -13142.017 -13291.426 -13291.426 289.04184 289.04184 67119.39 67119.39 248.07202 248.07202 34000 -13136.153 -13136.153 -13289.357 -13289.357 296.38395 296.38395 67161.446 67161.446 -107.73949 -107.73949 Loop time of 31.1985 on 1 procs for 1000 steps with 4000 atoms Performance: 2.769 ns/day, 8.666 hours/ns, 32.053 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.583 | 30.583 | 30.583 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074154 | 0.074154 | 0.074154 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47908 | 0.47908 | 0.47908 | 0.0 | 1.54 Other | | 0.06209 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8078 ave 8078 max 8078 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: 557994 ave 557994 max 557994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557994 Ave neighs/atom = 139.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.517876408242, Press = 1.70800624292275 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13136.153 -13136.153 -13289.357 -13289.357 296.38395 296.38395 67161.446 67161.446 -107.73949 -107.73949 35000 -13138.406 -13138.406 -13290.809 -13290.809 294.83391 294.83391 67184.953 67184.953 -500.74033 -500.74033 Loop time of 29.384 on 1 procs for 1000 steps with 4000 atoms Performance: 2.940 ns/day, 8.162 hours/ns, 34.032 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.526 | 28.526 | 28.526 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15346 | 0.15346 | 0.15346 | 0.0 | 0.52 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.623 | 0.623 | 0.623 | 0.0 | 2.12 Other | | 0.08199 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8019 ave 8019 max 8019 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: 557916 ave 557916 max 557916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557916 Ave neighs/atom = 139.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.510053209159, Press = 2.30908764547108 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13138.406 -13138.406 -13290.809 -13290.809 294.83391 294.83391 67184.953 67184.953 -500.74033 -500.74033 36000 -13135.386 -13135.386 -13285.187 -13285.187 289.80116 289.80116 67260.467 67260.467 -1168.7989 -1168.7989 Loop time of 29.7063 on 1 procs for 1000 steps with 4000 atoms Performance: 2.908 ns/day, 8.252 hours/ns, 33.663 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.18 | 29.18 | 29.18 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05262 | 0.05262 | 0.05262 | 0.0 | 0.18 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.41195 | 0.41195 | 0.41195 | 0.0 | 1.39 Other | | 0.06186 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8040 ave 8040 max 8040 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: 557734 ave 557734 max 557734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557734 Ave neighs/atom = 139.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.539306140339, Press = 2.65354342947369 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13135.386 -13135.386 -13285.187 -13285.187 289.80116 289.80116 67260.467 67260.467 -1168.7989 -1168.7989 37000 -13139.235 -13139.235 -13289.814 -13289.814 291.30395 291.30395 67205.919 67205.919 -807.06345 -807.06345 Loop time of 28.2091 on 1 procs for 1000 steps with 4000 atoms Performance: 3.063 ns/day, 7.836 hours/ns, 35.450 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 | 27.66 | 27.66 | 27.66 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17334 | 0.17334 | 0.17334 | 0.0 | 0.61 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35359 | 0.35359 | 0.35359 | 0.0 | 1.25 Other | | 0.02209 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8047 ave 8047 max 8047 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: 557764 ave 557764 max 557764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557764 Ave neighs/atom = 139.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.572831623792, Press = 1.20812403339738 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13139.235 -13139.235 -13289.814 -13289.814 291.30395 291.30395 67205.919 67205.919 -807.06345 -807.06345 38000 -13132.46 -13132.46 -13286.97 -13286.97 298.90928 298.90928 67207.782 67207.782 -501.83928 -501.83928 Loop time of 28.4518 on 1 procs for 1000 steps with 4000 atoms Performance: 3.037 ns/day, 7.903 hours/ns, 35.147 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.961 | 27.961 | 27.961 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11275 | 0.11275 | 0.11275 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35584 | 0.35584 | 0.35584 | 0.0 | 1.25 Other | | 0.02171 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7985 ave 7985 max 7985 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: 557798 ave 557798 max 557798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557798 Ave neighs/atom = 139.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.595429463219, Press = 1.00737490431554 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13132.46 -13132.46 -13286.97 -13286.97 298.90928 298.90928 67207.782 67207.782 -501.83928 -501.83928 39000 -13138.391 -13138.391 -13290.165 -13290.165 293.61773 293.61773 67169.18 67169.18 -277.70516 -277.70516 Loop time of 30.3731 on 1 procs for 1000 steps with 4000 atoms Performance: 2.845 ns/day, 8.437 hours/ns, 32.924 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.685 | 29.685 | 29.685 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17141 | 0.17141 | 0.17141 | 0.0 | 0.56 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43404 | 0.43404 | 0.43404 | 0.0 | 1.43 Other | | 0.08229 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 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: 557724 ave 557724 max 557724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557724 Ave neighs/atom = 139.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.597590639314, Press = 0.745328456126959 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13138.391 -13138.391 -13290.165 -13290.165 293.61773 293.61773 67169.18 67169.18 -277.70516 -277.70516 40000 -13133.542 -13133.542 -13285.64 -13285.64 294.2444 294.2444 67233.827 67233.827 -907.44315 -907.44315 Loop time of 29.4462 on 1 procs for 1000 steps with 4000 atoms Performance: 2.934 ns/day, 8.180 hours/ns, 33.960 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.917 | 28.917 | 28.917 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17346 | 0.17346 | 0.17346 | 0.0 | 0.59 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29393 | 0.29393 | 0.29393 | 0.0 | 1.00 Other | | 0.06218 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8052 ave 8052 max 8052 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: 557916 ave 557916 max 557916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557916 Ave neighs/atom = 139.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.638627010509, Press = 0.535996258721007 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13133.542 -13133.542 -13285.64 -13285.64 294.2444 294.2444 67233.827 67233.827 -907.44315 -907.44315 41000 -13138.045 -13138.045 -13291.837 -13291.837 297.52052 297.52052 67251.431 67251.431 -1432.84 -1432.84 Loop time of 30.1712 on 1 procs for 1000 steps with 4000 atoms Performance: 2.864 ns/day, 8.381 hours/ns, 33.144 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.583 | 29.583 | 29.583 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13373 | 0.13373 | 0.13373 | 0.0 | 0.44 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4129 | 0.4129 | 0.4129 | 0.0 | 1.37 Other | | 0.04203 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 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: 557654 ave 557654 max 557654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557654 Ave neighs/atom = 139.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.676018438105, Press = 0.140470058287022 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13138.045 -13138.045 -13291.837 -13291.837 297.52052 297.52052 67251.431 67251.431 -1432.84 -1432.84 42000 -13128.273 -13128.273 -13283.813 -13283.813 300.90325 300.90325 67243.709 67243.709 -831.09733 -831.09733 Loop time of 29.7811 on 1 procs for 1000 steps with 4000 atoms Performance: 2.901 ns/day, 8.273 hours/ns, 33.578 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.013 | 29.013 | 29.013 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11384 | 0.11384 | 0.11384 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53177 | 0.53177 | 0.53177 | 0.0 | 1.79 Other | | 0.1222 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8055 ave 8055 max 8055 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: 557668 ave 557668 max 557668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557668 Ave neighs/atom = 139.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.695060602753, Press = 0.0301152399683542 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13128.273 -13128.273 -13283.813 -13283.813 300.90325 300.90325 67243.709 67243.709 -831.09733 -831.09733 43000 -13139.664 -13139.664 -13289.308 -13289.308 289.49505 289.49505 67158.937 67158.937 -121.87428 -121.87428 Loop time of 27.7114 on 1 procs for 1000 steps with 4000 atoms Performance: 3.118 ns/day, 7.698 hours/ns, 36.086 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 | 27.133 | 27.133 | 27.133 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11291 | 0.11291 | 0.11291 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43325 | 0.43325 | 0.43325 | 0.0 | 1.56 Other | | 0.03227 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 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: 557750 ave 557750 max 557750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557750 Ave neighs/atom = 139.438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.71394403954, Press = -0.085980185604379 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13139.664 -13139.664 -13289.308 -13289.308 289.49505 289.49505 67158.937 67158.937 -121.87428 -121.87428 44000 -13135.451 -13135.451 -13286.153 -13286.153 291.54339 291.54339 67135.983 67135.983 361.29957 361.29957 Loop time of 24.505 on 1 procs for 1000 steps with 4000 atoms Performance: 3.526 ns/day, 6.807 hours/ns, 40.808 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.998 | 23.998 | 23.998 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092925 | 0.092925 | 0.092925 | 0.0 | 0.38 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.39236 | 0.39236 | 0.39236 | 0.0 | 1.60 Other | | 0.02187 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8063 ave 8063 max 8063 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: 557784 ave 557784 max 557784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557784 Ave neighs/atom = 139.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.697479721837, Press = 0.315607823918103 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13135.451 -13135.451 -13286.153 -13286.153 291.54339 291.54339 67135.983 67135.983 361.29957 361.29957 45000 -13137.513 -13137.513 -13290.842 -13290.842 296.62505 296.62505 67127.219 67127.219 215.91024 215.91024 Loop time of 25.0063 on 1 procs for 1000 steps with 4000 atoms Performance: 3.455 ns/day, 6.946 hours/ns, 39.990 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 | 24.62 | 24.62 | 24.62 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092626 | 0.092626 | 0.092626 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27175 | 0.27175 | 0.27175 | 0.0 | 1.09 Other | | 0.02184 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8028 ave 8028 max 8028 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: 557934 ave 557934 max 557934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557934 Ave neighs/atom = 139.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.717869577719, Press = 0.722871580063322 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13137.513 -13137.513 -13290.842 -13290.842 296.62505 296.62505 67127.219 67127.219 215.91024 215.91024 46000 -13132.5 -13132.5 -13285.045 -13285.045 295.10932 295.10932 67137.292 67137.292 261.28346 261.28346 Loop time of 27.8164 on 1 procs for 1000 steps with 4000 atoms Performance: 3.106 ns/day, 7.727 hours/ns, 35.950 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 | 27.189 | 27.189 | 27.189 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15404 | 0.15404 | 0.15404 | 0.0 | 0.55 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33148 | 0.33148 | 0.33148 | 0.0 | 1.19 Other | | 0.1421 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8099 ave 8099 max 8099 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: 557970 ave 557970 max 557970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557970 Ave neighs/atom = 139.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.752177129078, Press = 0.640205089202224 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13132.5 -13132.5 -13285.045 -13285.045 295.10932 295.10932 67137.292 67137.292 261.28346 261.28346 47000 -13138.247 -13138.247 -13290.225 -13290.225 294.01101 294.01101 67122.588 67122.588 193.9123 193.9123 Loop time of 25.6769 on 1 procs for 1000 steps with 4000 atoms Performance: 3.365 ns/day, 7.132 hours/ns, 38.945 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 | 25.198 | 25.198 | 25.198 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12331 | 0.12331 | 0.12331 | 0.0 | 0.48 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31373 | 0.31373 | 0.31373 | 0.0 | 1.22 Other | | 0.04203 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8020 ave 8020 max 8020 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: 557926 ave 557926 max 557926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557926 Ave neighs/atom = 139.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.764431107431, Press = 0.809972323129968 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13138.247 -13138.247 -13290.225 -13290.225 294.01101 294.01101 67122.588 67122.588 193.9123 193.9123 48000 -13141.118 -13141.118 -13290.486 -13290.486 288.96361 288.96361 67088.711 67088.711 641.02798 641.02798 Loop time of 27.7593 on 1 procs for 1000 steps with 4000 atoms Performance: 3.112 ns/day, 7.711 hours/ns, 36.024 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.221 | 27.221 | 27.221 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1535 | 0.1535 | 0.1535 | 0.0 | 0.55 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.342 | 0.342 | 0.342 | 0.0 | 1.23 Other | | 0.04233 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8087 ave 8087 max 8087 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: 557922 ave 557922 max 557922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557922 Ave neighs/atom = 139.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.770941817452, Press = 1.10785474736851 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13141.118 -13141.118 -13290.486 -13290.486 288.96361 288.96361 67088.711 67088.711 641.02798 641.02798 49000 -13133.598 -13133.598 -13287.745 -13287.745 298.20837 298.20837 67113.092 67113.092 581.22228 581.22228 Loop time of 27.7105 on 1 procs for 1000 steps with 4000 atoms Performance: 3.118 ns/day, 7.697 hours/ns, 36.087 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.242 | 27.242 | 27.242 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15366 | 0.15366 | 0.15366 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27299 | 0.27299 | 0.27299 | 0.0 | 0.99 Other | | 0.04206 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8086 ave 8086 max 8086 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: 558048 ave 558048 max 558048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558048 Ave neighs/atom = 139.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.768904521798, Press = 1.29705145056507 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13133.598 -13133.598 -13287.745 -13287.745 298.20837 298.20837 67113.092 67113.092 581.22228 581.22228 50000 -13139.497 -13139.497 -13291.918 -13291.918 294.86706 294.86706 67121.813 67121.813 215.9154 215.9154 Loop time of 26.5208 on 1 procs for 1000 steps with 4000 atoms Performance: 3.258 ns/day, 7.367 hours/ns, 37.706 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 | 25.962 | 25.962 | 25.962 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13379 | 0.13379 | 0.13379 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36279 | 0.36279 | 0.36279 | 0.0 | 1.37 Other | | 0.06199 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8040 ave 8040 max 8040 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: 557934 ave 557934 max 557934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557934 Ave neighs/atom = 139.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.776969858824, Press = 1.17727124131995 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13139.497 -13139.497 -13291.918 -13291.918 294.86706 294.86706 67121.813 67121.813 215.9154 215.9154 51000 -13130.19 -13130.19 -13284.403 -13284.403 298.33442 298.33442 67181.85 67181.85 -70.19485 -70.19485 Loop time of 26.6943 on 1 procs for 1000 steps with 4000 atoms Performance: 3.237 ns/day, 7.415 hours/ns, 37.461 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.156 | 26.156 | 26.156 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11322 | 0.11322 | 0.11322 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37308 | 0.37308 | 0.37308 | 0.0 | 1.40 Other | | 0.05188 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8054 ave 8054 max 8054 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: 558044 ave 558044 max 558044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558044 Ave neighs/atom = 139.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.808972118431, Press = 1.00960921976182 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13130.19 -13130.19 -13284.403 -13284.403 298.33442 298.33442 67181.85 67181.85 -70.19485 -70.19485 52000 -13139.459 -13139.459 -13287.907 -13287.907 287.18169 287.18169 67195.642 67195.642 -603.28834 -603.28834 Loop time of 24.5536 on 1 procs for 1000 steps with 4000 atoms Performance: 3.519 ns/day, 6.820 hours/ns, 40.727 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 | 24.145 | 24.145 | 24.145 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093403 | 0.093403 | 0.093403 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27336 | 0.27336 | 0.27336 | 0.0 | 1.11 Other | | 0.04202 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8020 ave 8020 max 8020 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: 557920 ave 557920 max 557920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557920 Ave neighs/atom = 139.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.806887160651, Press = 1.22987623640976 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13139.459 -13139.459 -13287.907 -13287.907 287.18169 287.18169 67195.642 67195.642 -603.28834 -603.28834 53000 -13142.523 -13142.523 -13291.098 -13291.098 287.42873 287.42873 67222.402 67222.402 -1020.9583 -1020.9583 Loop time of 24.2988 on 1 procs for 1000 steps with 4000 atoms Performance: 3.556 ns/day, 6.750 hours/ns, 41.154 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.752 | 23.752 | 23.752 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11298 | 0.11298 | 0.11298 | 0.0 | 0.46 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.37172 | 0.37172 | 0.37172 | 0.0 | 1.53 Other | | 0.06176 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8065 ave 8065 max 8065 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: 557754 ave 557754 max 557754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557754 Ave neighs/atom = 139.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.787876444201, Press = 1.2404300162784 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13142.523 -13142.523 -13291.098 -13291.098 287.42873 287.42873 67222.402 67222.402 -1020.9583 -1020.9583 54000 -13136.265 -13136.265 -13289.382 -13289.382 296.21592 296.21592 67252.966 67252.966 -1256.877 -1256.877 Loop time of 24.1779 on 1 procs for 1000 steps with 4000 atoms Performance: 3.574 ns/day, 6.716 hours/ns, 41.360 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 | 23.61 | 23.61 | 23.61 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13321 | 0.13321 | 0.13321 | 0.0 | 0.55 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39251 | 0.39251 | 0.39251 | 0.0 | 1.62 Other | | 0.04194 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8073 ave 8073 max 8073 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: 557646 ave 557646 max 557646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557646 Ave neighs/atom = 139.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.741026959673, Press = 0.931297109166052 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13136.265 -13136.265 -13289.382 -13289.382 296.21592 296.21592 67252.966 67252.966 -1256.877 -1256.877 55000 -13143.084 -13143.084 -13291.299 -13291.299 286.73211 286.73211 67169.327 67169.327 -417.13195 -417.13195 Loop time of 26.4151 on 1 procs for 1000 steps with 4000 atoms Performance: 3.271 ns/day, 7.338 hours/ns, 37.857 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.902 | 25.902 | 25.902 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12473 | 0.12473 | 0.12473 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33115 | 0.33115 | 0.33115 | 0.0 | 1.25 Other | | 0.05669 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 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: 557622 ave 557622 max 557622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557622 Ave neighs/atom = 139.405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.709229567635, Press = 0.470114994300838 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13143.084 -13143.084 -13291.299 -13291.299 286.73211 286.73211 67169.327 67169.327 -417.13195 -417.13195 56000 -13137.072 -13137.072 -13289.887 -13289.887 295.62945 295.62945 67184.862 67184.862 -441.52466 -441.52466 Loop time of 29.0136 on 1 procs for 1000 steps with 4000 atoms Performance: 2.978 ns/day, 8.059 hours/ns, 34.467 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.274 | 28.274 | 28.274 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18365 | 0.18365 | 0.18365 | 0.0 | 0.63 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49399 | 0.49399 | 0.49399 | 0.0 | 1.70 Other | | 0.06205 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8077 ave 8077 max 8077 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: 557762 ave 557762 max 557762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557762 Ave neighs/atom = 139.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.68827071912, Press = 0.427746067105279 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13137.072 -13137.072 -13289.887 -13289.887 295.62945 295.62945 67184.862 67184.862 -441.52466 -441.52466 57000 -13137.006 -13137.006 -13291.712 -13291.712 299.28991 299.28991 67183.583 67183.583 -424.36511 -424.36511 Loop time of 30.1862 on 1 procs for 1000 steps with 4000 atoms Performance: 2.862 ns/day, 8.385 hours/ns, 33.128 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.637 | 29.637 | 29.637 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09359 | 0.09359 | 0.09359 | 0.0 | 0.31 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.39339 | 0.39339 | 0.39339 | 0.0 | 1.30 Other | | 0.06196 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 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: 557726 ave 557726 max 557726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557726 Ave neighs/atom = 139.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.686025307424, Press = 0.236986060955378 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13137.006 -13137.006 -13291.712 -13291.712 299.28991 299.28991 67183.583 67183.583 -424.36511 -424.36511 58000 -13138.389 -13138.389 -13290.679 -13290.679 294.61529 294.61529 67174.913 67174.913 -369.79469 -369.79469 Loop time of 26.6244 on 1 procs for 1000 steps with 4000 atoms Performance: 3.245 ns/day, 7.396 hours/ns, 37.560 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 | 26.135 | 26.135 | 26.135 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15382 | 0.15382 | 0.15382 | 0.0 | 0.58 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31356 | 0.31356 | 0.31356 | 0.0 | 1.18 Other | | 0.02243 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8076 ave 8076 max 8076 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: 557764 ave 557764 max 557764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557764 Ave neighs/atom = 139.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.67453179105, Press = 0.105028261612154 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13138.389 -13138.389 -13290.679 -13290.679 294.61529 294.61529 67174.913 67174.913 -369.79469 -369.79469 59000 -13135.268 -13135.268 -13285.448 -13285.448 290.53299 290.53299 67155.08 67155.08 69.596272 69.596272 Loop time of 27.5212 on 1 procs for 1000 steps with 4000 atoms Performance: 3.139 ns/day, 7.645 hours/ns, 36.336 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.112 | 27.112 | 27.112 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13338 | 0.13338 | 0.13338 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25323 | 0.25323 | 0.25323 | 0.0 | 0.92 Other | | 0.02209 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7998 ave 7998 max 7998 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: 557862 ave 557862 max 557862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557862 Ave neighs/atom = 139.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.656912225884, Press = -0.101580238359588 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13135.268 -13135.268 -13285.448 -13285.448 290.53299 290.53299 67155.08 67155.08 69.596272 69.596272 60000 -13143.03 -13143.03 -13291.341 -13291.341 286.91787 286.91787 67085.745 67085.745 687.12849 687.12849 Loop time of 25.9857 on 1 procs for 1000 steps with 4000 atoms Performance: 3.325 ns/day, 7.218 hours/ns, 38.483 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.465 | 25.465 | 25.465 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11359 | 0.11359 | 0.11359 | 0.0 | 0.44 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.34495 | 0.34495 | 0.34495 | 0.0 | 1.33 Other | | 0.06213 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8068 ave 8068 max 8068 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: 557954 ave 557954 max 557954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557954 Ave neighs/atom = 139.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.618260457243, Press = -0.0660737603226933 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13143.03 -13143.03 -13291.341 -13291.341 286.91787 286.91787 67085.745 67085.745 687.12849 687.12849 61000 -13135.138 -13135.138 -13288.957 -13288.957 297.57308 297.57308 67082.467 67082.467 855.61452 855.61452 Loop time of 27.1317 on 1 procs for 1000 steps with 4000 atoms Performance: 3.184 ns/day, 7.537 hours/ns, 36.857 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.553 | 26.553 | 26.553 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11358 | 0.11358 | 0.11358 | 0.0 | 0.42 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.42349 | 0.42349 | 0.42349 | 0.0 | 1.56 Other | | 0.04177 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8093 ave 8093 max 8093 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: 558026 ave 558026 max 558026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558026 Ave neighs/atom = 139.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.596142388265, Press = 0.183939434117849 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13135.138 -13135.138 -13288.957 -13288.957 297.57308 297.57308 67082.467 67082.467 855.61452 855.61452 62000 -13141.892 -13141.892 -13290.675 -13290.675 287.82954 287.82954 67067.652 67067.652 932.45725 932.45725 Loop time of 24.8735 on 1 procs for 1000 steps with 4000 atoms Performance: 3.474 ns/day, 6.909 hours/ns, 40.203 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.437 | 24.437 | 24.437 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094415 | 0.094415 | 0.094415 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32032 | 0.32032 | 0.32032 | 0.0 | 1.29 Other | | 0.02211 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8048 ave 8048 max 8048 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: 557992 ave 557992 max 557992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557992 Ave neighs/atom = 139.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.558796026771, Press = 0.449919174795441 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13141.892 -13141.892 -13290.675 -13290.675 287.82954 287.82954 67067.652 67067.652 932.45725 932.45725 63000 -13137.078 -13137.078 -13289.965 -13289.965 295.76971 295.76971 67118.154 67118.154 371.24923 371.24923 Loop time of 25.1635 on 1 procs for 1000 steps with 4000 atoms Performance: 3.434 ns/day, 6.990 hours/ns, 39.740 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.677 | 24.677 | 24.677 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15297 | 0.15297 | 0.15297 | 0.0 | 0.61 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31155 | 0.31155 | 0.31155 | 0.0 | 1.24 Other | | 0.02168 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8088 ave 8088 max 8088 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: 558080 ave 558080 max 558080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558080 Ave neighs/atom = 139.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.561452309349, Press = 0.764372511227099 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13137.078 -13137.078 -13289.965 -13289.965 295.76971 295.76971 67118.154 67118.154 371.24923 371.24923 64000 -13133.55 -13133.55 -13288.281 -13288.281 299.33782 299.33782 67163.289 67163.289 -70.412167 -70.412167 Loop time of 24.6264 on 1 procs for 1000 steps with 4000 atoms Performance: 3.508 ns/day, 6.841 hours/ns, 40.607 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 | 24.135 | 24.135 | 24.135 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11615 | 0.11615 | 0.11615 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29275 | 0.29275 | 0.29275 | 0.0 | 1.19 Other | | 0.08232 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8035 ave 8035 max 8035 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: 558000 ave 558000 max 558000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558000 Ave neighs/atom = 139.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.564074628783, Press = 1.00815296828263 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13133.55 -13133.55 -13288.281 -13288.281 299.33782 299.33782 67163.289 67163.289 -70.412167 -70.412167 65000 -13140.148 -13140.148 -13289.466 -13289.466 288.86705 288.86705 67176.221 67176.221 -323.74 -323.74 Loop time of 23.8451 on 1 procs for 1000 steps with 4000 atoms Performance: 3.623 ns/day, 6.624 hours/ns, 41.937 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.358 | 23.358 | 23.358 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093154 | 0.093154 | 0.093154 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33176 | 0.33176 | 0.33176 | 0.0 | 1.39 Other | | 0.06186 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8040 ave 8040 max 8040 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: 557890 ave 557890 max 557890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557890 Ave neighs/atom = 139.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.586150698188, Press = 0.988906071122472 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13140.148 -13140.148 -13289.466 -13289.466 288.86705 288.86705 67176.221 67176.221 -323.74 -323.74 66000 -13134.089 -13134.089 -13284.737 -13284.737 291.43851 291.43851 67240.926 67240.926 -877.08837 -877.08837 Loop time of 22.5918 on 1 procs for 1000 steps with 4000 atoms Performance: 3.824 ns/day, 6.275 hours/ns, 44.264 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.084 | 22.084 | 22.084 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14333 | 0.14333 | 0.14333 | 0.0 | 0.63 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30289 | 0.30289 | 0.30289 | 0.0 | 1.34 Other | | 0.06167 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8072 ave 8072 max 8072 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: 557744 ave 557744 max 557744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557744 Ave neighs/atom = 139.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.589466772149, Press = 1.01744604412694 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13134.089 -13134.089 -13284.737 -13284.737 291.43851 291.43851 67240.926 67240.926 -877.08837 -877.08837 67000 -13136.759 -13136.759 -13287.009 -13287.009 290.66822 290.66822 67235.176 67235.176 -883.50857 -883.50857 Loop time of 23.7648 on 1 procs for 1000 steps with 4000 atoms Performance: 3.636 ns/day, 6.601 hours/ns, 42.079 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.199 | 23.199 | 23.199 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082913 | 0.082913 | 0.082913 | 0.0 | 0.35 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.42115 | 0.42115 | 0.42115 | 0.0 | 1.77 Other | | 0.06196 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8026 ave 8026 max 8026 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: 557650 ave 557650 max 557650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557650 Ave neighs/atom = 139.412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.582660107522, Press = 0.578312700316182 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13136.759 -13136.759 -13287.009 -13287.009 290.66822 290.66822 67235.176 67235.176 -883.50857 -883.50857 68000 -13138.259 -13138.259 -13288.509 -13288.509 290.66978 290.66978 67194.13 67194.13 -486.24593 -486.24593 Loop time of 23.3284 on 1 procs for 1000 steps with 4000 atoms Performance: 3.704 ns/day, 6.480 hours/ns, 42.866 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.742 | 22.742 | 22.742 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093125 | 0.093125 | 0.093125 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41169 | 0.41169 | 0.41169 | 0.0 | 1.76 Other | | 0.08174 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8076 ave 8076 max 8076 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: 557648 ave 557648 max 557648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557648 Ave neighs/atom = 139.412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.539677427482, Press = 0.469595012763859 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13138.259 -13138.259 -13288.509 -13288.509 290.66978 290.66978 67194.13 67194.13 -486.24593 -486.24593 69000 -13137.763 -13137.763 -13288.642 -13288.642 291.8851 291.8851 67201.925 67201.925 -614.06909 -614.06909 Loop time of 21.4783 on 1 procs for 1000 steps with 4000 atoms Performance: 4.023 ns/day, 5.966 hours/ns, 46.559 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.069 | 21.069 | 21.069 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073115 | 0.073115 | 0.073115 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31376 | 0.31376 | 0.31376 | 0.0 | 1.46 Other | | 0.02198 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8028 ave 8028 max 8028 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: 557786 ave 557786 max 557786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557786 Ave neighs/atom = 139.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.536523978388, Press = 0.372740802028518 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13137.763 -13137.763 -13288.642 -13288.642 291.8851 291.8851 67201.925 67201.925 -614.06909 -614.06909 70000 -13138.329 -13138.329 -13286.856 -13286.856 287.33529 287.33529 67198.158 67198.158 -465.61954 -465.61954 Loop time of 19.0295 on 1 procs for 1000 steps with 4000 atoms Performance: 4.540 ns/day, 5.286 hours/ns, 52.550 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.643 | 18.643 | 18.643 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072651 | 0.072651 | 0.072651 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25199 | 0.25199 | 0.25199 | 0.0 | 1.32 Other | | 0.06206 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8068 ave 8068 max 8068 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: 557774 ave 557774 max 557774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557774 Ave neighs/atom = 139.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.505298352077, Press = 0.232048385903894 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13138.329 -13138.329 -13286.856 -13286.856 287.33529 287.33529 67198.158 67198.158 -465.61954 -465.61954 71000 -13136.276 -13136.276 -13284.317 -13284.317 286.39419 286.39419 67246.384 67246.384 -952.1325 -952.1325 Loop time of 18.3526 on 1 procs for 1000 steps with 4000 atoms Performance: 4.708 ns/day, 5.098 hours/ns, 54.488 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.035 | 18.035 | 18.035 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052866 | 0.052866 | 0.052866 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24269 | 0.24269 | 0.24269 | 0.0 | 1.32 Other | | 0.02194 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8016 ave 8016 max 8016 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: 557636 ave 557636 max 557636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557636 Ave neighs/atom = 139.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.504176346545, Press = 0.0430894632271383 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13136.276 -13136.276 -13284.317 -13284.317 286.39419 286.39419 67246.384 67246.384 -952.1325 -952.1325 72000 -13135.206 -13135.206 -13287.719 -13287.719 295.04685 295.04685 67248.489 67248.489 -1110.5859 -1110.5859 Loop time of 18.8517 on 1 procs for 1000 steps with 4000 atoms Performance: 4.583 ns/day, 5.237 hours/ns, 53.046 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.41 | 18.41 | 18.41 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094557 | 0.094557 | 0.094557 | 0.0 | 0.50 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28567 | 0.28567 | 0.28567 | 0.0 | 1.52 Other | | 0.06189 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8030 ave 8030 max 8030 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: 557780 ave 557780 max 557780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557780 Ave neighs/atom = 139.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.492879578932, Press = -0.276284374272768 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13135.206 -13135.206 -13287.719 -13287.719 295.04685 295.04685 67248.489 67248.489 -1110.5859 -1110.5859 73000 -13137.795 -13137.795 -13290.871 -13290.871 296.13605 296.13605 67195.002 67195.002 -695.8779 -695.8779 Loop time of 18.0064 on 1 procs for 1000 steps with 4000 atoms Performance: 4.798 ns/day, 5.002 hours/ns, 55.536 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.658 | 17.658 | 17.658 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052957 | 0.052957 | 0.052957 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2525 | 0.2525 | 0.2525 | 0.0 | 1.40 Other | | 0.04327 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8047 ave 8047 max 8047 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: 557596 ave 557596 max 557596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557596 Ave neighs/atom = 139.399 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.497388400351, Press = -0.464734915372352 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13137.795 -13137.795 -13290.871 -13290.871 296.13605 296.13605 67195.002 67195.002 -695.8779 -695.8779 74000 -13137.477 -13137.477 -13288.813 -13288.813 292.7691 292.7691 67150.023 67150.023 -26.56301 -26.56301 Loop time of 19.3137 on 1 procs for 1000 steps with 4000 atoms Performance: 4.474 ns/day, 5.365 hours/ns, 51.777 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 | 18.977 | 18.977 | 18.977 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075574 | 0.075574 | 0.075574 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2172 | 0.2172 | 0.2172 | 0.0 | 1.12 Other | | 0.04369 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 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: 557702 ave 557702 max 557702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557702 Ave neighs/atom = 139.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.489194946233, Press = 0.0727405666371318 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13137.477 -13137.477 -13288.813 -13288.813 292.7691 292.7691 67150.023 67150.023 -26.56301 -26.56301 75000 -13131.737 -13131.737 -13286.327 -13286.327 299.06393 299.06393 67158.569 67158.569 18.759971 18.759971 Loop time of 18.8759 on 1 procs for 1000 steps with 4000 atoms Performance: 4.577 ns/day, 5.243 hours/ns, 52.978 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.463 | 18.463 | 18.463 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094376 | 0.094376 | 0.094376 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2953 | 0.2953 | 0.2953 | 0.0 | 1.56 Other | | 0.02271 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8060 ave 8060 max 8060 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: 558004 ave 558004 max 558004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558004 Ave neighs/atom = 139.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.50967007461, Press = 0.110027953169597 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13131.737 -13131.737 -13286.327 -13286.327 299.06393 299.06393 67158.569 67158.569 18.759971 18.759971 76000 -13135.697 -13135.697 -13287.572 -13287.572 293.81382 293.81382 67110.47 67110.47 538.41023 538.41023 Loop time of 15.874 on 1 procs for 1000 steps with 4000 atoms Performance: 5.443 ns/day, 4.409 hours/ns, 62.996 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.586 | 15.586 | 15.586 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072646 | 0.072646 | 0.072646 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19345 | 0.19345 | 0.19345 | 0.0 | 1.22 Other | | 0.02194 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8042 ave 8042 max 8042 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: 557890 ave 557890 max 557890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557890 Ave neighs/atom = 139.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.511133226315, Press = 0.247922241776557 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13135.697 -13135.697 -13287.572 -13287.572 293.81382 293.81382 67110.47 67110.47 538.41023 538.41023 77000 -13143.01 -13143.01 -13291.885 -13291.885 288.00836 288.00836 67065.706 67065.706 851.14004 851.14004 Loop time of 15.2891 on 1 procs for 1000 steps with 4000 atoms Performance: 5.651 ns/day, 4.247 hours/ns, 65.406 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.94 | 14.94 | 14.94 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05292 | 0.05292 | 0.05292 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27384 | 0.27384 | 0.27384 | 0.0 | 1.79 Other | | 0.02198 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8067 ave 8067 max 8067 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: 558082 ave 558082 max 558082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558082 Ave neighs/atom = 139.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.498926377022, Press = 0.197151661379732 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13143.01 -13143.01 -13291.885 -13291.885 288.00836 288.00836 67065.706 67065.706 851.14004 851.14004 78000 -13134.331 -13134.331 -13287.214 -13287.214 295.76292 295.76292 67018.17 67018.17 1709.8952 1709.8952 Loop time of 15.3252 on 1 procs for 1000 steps with 4000 atoms Performance: 5.638 ns/day, 4.257 hours/ns, 65.252 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.057 | 15.057 | 15.057 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073544 | 0.073544 | 0.073544 | 0.0 | 0.48 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.17236 | 0.17236 | 0.17236 | 0.0 | 1.12 Other | | 0.02186 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8083 ave 8083 max 8083 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: 558146 ave 558146 max 558146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558146 Ave neighs/atom = 139.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.475612620324, Press = 0.349579415757474 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13134.331 -13134.331 -13287.214 -13287.214 295.76292 295.76292 67018.17 67018.17 1709.8952 1709.8952 79000 -13137.859 -13137.859 -13288.378 -13288.378 291.1893 291.1893 67026.423 67026.423 1514.2379 1514.2379 Loop time of 13.7013 on 1 procs for 1000 steps with 4000 atoms Performance: 6.306 ns/day, 3.806 hours/ns, 72.986 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.434 | 13.434 | 13.434 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052853 | 0.052853 | 0.052853 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19306 | 0.19306 | 0.19306 | 0.0 | 1.41 Other | | 0.02179 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8054 ave 8054 max 8054 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: 558282 ave 558282 max 558282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558282 Ave neighs/atom = 139.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.453328712444, Press = 0.616770022667667 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13137.859 -13137.859 -13288.378 -13288.378 291.1893 291.1893 67026.423 67026.423 1514.2379 1514.2379 80000 -13132.737 -13132.737 -13289.675 -13289.675 303.60587 303.60587 67105.732 67105.732 590.77518 590.77518 Loop time of 13.2726 on 1 procs for 1000 steps with 4000 atoms Performance: 6.510 ns/day, 3.687 hours/ns, 75.343 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.01 | 13.01 | 13.01 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053761 | 0.053761 | 0.053761 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1869 | 0.1869 | 0.1869 | 0.0 | 1.41 Other | | 0.02166 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8110 ave 8110 max 8110 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: 558108 ave 558108 max 558108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558108 Ave neighs/atom = 139.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.447619795746, Press = 0.427051508582941 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13132.737 -13132.737 -13289.675 -13289.675 303.60587 303.60587 67105.732 67105.732 590.77518 590.77518 81000 -13138.787 -13138.787 -13288.263 -13288.263 289.17299 289.17299 67099.122 67099.122 645.60313 645.60313 Loop time of 15.4419 on 1 procs for 1000 steps with 4000 atoms Performance: 5.595 ns/day, 4.289 hours/ns, 64.759 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.073 | 15.073 | 15.073 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093592 | 0.093592 | 0.093592 | 0.0 | 0.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25344 | 0.25344 | 0.25344 | 0.0 | 1.64 Other | | 0.02208 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8084 ave 8084 max 8084 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: 558024 ave 558024 max 558024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558024 Ave neighs/atom = 139.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.45541123466, Press = 0.501357223176986 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13138.787 -13138.787 -13288.263 -13288.263 289.17299 289.17299 67099.122 67099.122 645.60313 645.60313 82000 -13135.683 -13135.683 -13289.975 -13289.975 298.48819 298.48819 67131.634 67131.634 234.0945 234.0945 Loop time of 16.9415 on 1 procs for 1000 steps with 4000 atoms Performance: 5.100 ns/day, 4.706 hours/ns, 59.027 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.533 | 16.533 | 16.533 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073716 | 0.073716 | 0.073716 | 0.0 | 0.44 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.2724 | 0.2724 | 0.2724 | 0.0 | 1.61 Other | | 0.06199 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 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: 557994 ave 557994 max 557994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557994 Ave neighs/atom = 139.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.476965390795, Press = 0.618273201724817 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13135.683 -13135.683 -13289.975 -13289.975 298.48819 298.48819 67131.634 67131.634 234.0945 234.0945 83000 -13135.081 -13135.081 -13287.126 -13287.126 294.14098 294.14098 67122.498 67122.498 404.66761 404.66761 Loop time of 18.6896 on 1 procs for 1000 steps with 4000 atoms Performance: 4.623 ns/day, 5.192 hours/ns, 53.506 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.36 | 18.36 | 18.36 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053541 | 0.053541 | 0.053541 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23374 | 0.23374 | 0.23374 | 0.0 | 1.25 Other | | 0.04199 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8060 ave 8060 max 8060 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: 557862 ave 557862 max 557862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557862 Ave neighs/atom = 139.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.479361982953, Press = 0.901692186582336 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13135.081 -13135.081 -13287.126 -13287.126 294.14098 294.14098 67122.498 67122.498 404.66761 404.66761 84000 -13141.625 -13141.625 -13289.548 -13289.548 286.16746 286.16746 67176.697 67176.697 -463.68898 -463.68898 Loop time of 19.1853 on 1 procs for 1000 steps with 4000 atoms Performance: 4.503 ns/day, 5.329 hours/ns, 52.123 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.776 | 18.776 | 18.776 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093001 | 0.093001 | 0.093001 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27396 | 0.27396 | 0.27396 | 0.0 | 1.43 Other | | 0.042 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8029 ave 8029 max 8029 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: 557848 ave 557848 max 557848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557848 Ave neighs/atom = 139.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.467001631318, Press = 0.980058434455299 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13141.625 -13141.625 -13289.548 -13289.548 286.16746 286.16746 67176.697 67176.697 -463.68898 -463.68898 85000 -13133.362 -13133.362 -13287.891 -13287.891 298.94811 298.94811 67199.337 67199.337 -450.13309 -450.13309 Loop time of 17.2498 on 1 procs for 1000 steps with 4000 atoms Performance: 5.009 ns/day, 4.792 hours/ns, 57.972 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.92 | 16.92 | 16.92 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11382 | 0.11382 | 0.11382 | 0.0 | 0.66 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.1943 | 0.1943 | 0.1943 | 0.0 | 1.13 Other | | 0.02214 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8088 ave 8088 max 8088 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: 557868 ave 557868 max 557868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557868 Ave neighs/atom = 139.467 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.46445033709, Press = 0.626851001674864 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13133.362 -13133.362 -13287.891 -13287.891 298.94811 298.94811 67199.337 67199.337 -450.13309 -450.13309 86000 -13136.363 -13136.363 -13287.361 -13287.361 292.11742 292.11742 67187.917 67187.917 -346.50663 -346.50663 Loop time of 17.0828 on 1 procs for 1000 steps with 4000 atoms Performance: 5.058 ns/day, 4.745 hours/ns, 58.538 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.726 | 16.726 | 16.726 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056312 | 0.056312 | 0.056312 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27811 | 0.27811 | 0.27811 | 0.0 | 1.63 Other | | 0.02191 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8002 ave 8002 max 8002 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: 557814 ave 557814 max 557814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557814 Ave neighs/atom = 139.453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.464901159853, Press = 0.400669457375541 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13136.363 -13136.363 -13287.361 -13287.361 292.11742 292.11742 67187.917 67187.917 -346.50663 -346.50663 87000 -13138.575 -13138.575 -13289.802 -13289.802 292.55743 292.55743 67186.264 67186.264 -519.46619 -519.46619 Loop time of 17.98 on 1 procs for 1000 steps with 4000 atoms Performance: 4.805 ns/day, 4.994 hours/ns, 55.617 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.642 | 17.642 | 17.642 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053294 | 0.053294 | 0.053294 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24232 | 0.24232 | 0.24232 | 0.0 | 1.35 Other | | 0.04218 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8079 ave 8079 max 8079 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: 557816 ave 557816 max 557816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557816 Ave neighs/atom = 139.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.458625008313, Press = 0.316281496207556 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13138.575 -13138.575 -13289.802 -13289.802 292.55743 292.55743 67186.264 67186.264 -519.46619 -519.46619 88000 -13132.195 -13132.195 -13285.608 -13285.608 296.78832 296.78832 67203.256 67203.256 -469.13695 -469.13695 Loop time of 17.4086 on 1 procs for 1000 steps with 4000 atoms Performance: 4.963 ns/day, 4.836 hours/ns, 57.443 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.083 | 17.083 | 17.083 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073383 | 0.073383 | 0.073383 | 0.0 | 0.42 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.21049 | 0.21049 | 0.21049 | 0.0 | 1.21 Other | | 0.0419 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8003 ave 8003 max 8003 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: 557714 ave 557714 max 557714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557714 Ave neighs/atom = 139.429 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.478616133552, Press = -0.0107902445120973 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13132.195 -13132.195 -13285.608 -13285.608 296.78832 296.78832 67203.256 67203.256 -469.13695 -469.13695 89000 -13140.393 -13140.393 -13288.288 -13288.288 286.1125 286.1125 67139.709 67139.709 19.03407 19.03407 Loop time of 16.2147 on 1 procs for 1000 steps with 4000 atoms Performance: 5.329 ns/day, 4.504 hours/ns, 61.673 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.867 | 15.867 | 15.867 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093236 | 0.093236 | 0.093236 | 0.0 | 0.58 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23225 | 0.23225 | 0.23225 | 0.0 | 1.43 Other | | 0.0218 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8042 ave 8042 max 8042 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: 557734 ave 557734 max 557734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557734 Ave neighs/atom = 139.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.483172778853, Press = -0.197177069111071 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13140.393 -13140.393 -13288.288 -13288.288 286.1125 286.1125 67139.709 67139.709 19.03407 19.03407 90000 -13135.674 -13135.674 -13289.105 -13289.105 296.82267 296.82267 67089.424 67089.424 714.95578 714.95578 Loop time of 15.3459 on 1 procs for 1000 steps with 4000 atoms Performance: 5.630 ns/day, 4.263 hours/ns, 65.164 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.057 | 15.057 | 15.057 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053162 | 0.053162 | 0.053162 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21383 | 0.21383 | 0.21383 | 0.0 | 1.39 Other | | 0.02196 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8075 ave 8075 max 8075 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: 557874 ave 557874 max 557874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557874 Ave neighs/atom = 139.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.471223008328, Press = -0.0834280718830675 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13135.674 -13135.674 -13289.105 -13289.105 296.82267 296.82267 67089.424 67089.424 714.95578 714.95578 91000 -13139.988 -13139.988 -13290.03 -13290.03 290.26628 290.26628 67082.127 67082.127 739.12854 739.12854 Loop time of 17.0669 on 1 procs for 1000 steps with 4000 atoms Performance: 5.062 ns/day, 4.741 hours/ns, 58.593 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 | 16.74 | 16.74 | 16.74 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11339 | 0.11339 | 0.11339 | 0.0 | 0.66 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19169 | 0.19169 | 0.19169 | 0.0 | 1.12 Other | | 0.02182 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8048 ave 8048 max 8048 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: 557974 ave 557974 max 557974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557974 Ave neighs/atom = 139.494 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.466147740391, Press = 0.251732612537048 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13139.988 -13139.988 -13290.03 -13290.03 290.26628 290.26628 67082.127 67082.127 739.12854 739.12854 92000 -13132.093 -13132.093 -13287.549 -13287.549 300.73929 300.73929 67090.262 67090.262 930.7912 930.7912 Loop time of 15.8432 on 1 procs for 1000 steps with 4000 atoms Performance: 5.453 ns/day, 4.401 hours/ns, 63.118 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.514 | 15.514 | 15.514 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054059 | 0.054059 | 0.054059 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23316 | 0.23316 | 0.23316 | 0.0 | 1.47 Other | | 0.04229 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8087 ave 8087 max 8087 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: 558034 ave 558034 max 558034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558034 Ave neighs/atom = 139.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.468530763499, Press = 0.377210606352978 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13132.093 -13132.093 -13287.549 -13287.549 300.73929 300.73929 67090.262 67090.262 930.7912 930.7912 93000 -13136.97 -13136.97 -13289.232 -13289.232 294.56154 294.56154 67063.581 67063.581 1023.8141 1023.8141 Loop time of 15.4948 on 1 procs for 1000 steps with 4000 atoms Performance: 5.576 ns/day, 4.304 hours/ns, 64.538 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.227 | 15.227 | 15.227 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052689 | 0.052689 | 0.052689 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19369 | 0.19369 | 0.19369 | 0.0 | 1.25 Other | | 0.02182 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8086 ave 8086 max 8086 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: 558044 ave 558044 max 558044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558044 Ave neighs/atom = 139.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.47196648856, Press = 0.495074177098618 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13136.97 -13136.97 -13289.232 -13289.232 294.56154 294.56154 67063.581 67063.581 1023.8141 1023.8141 94000 -13137.343 -13137.343 -13288.843 -13288.843 293.08552 293.08552 67100.938 67100.938 661.47501 661.47501 Loop time of 16.1806 on 1 procs for 1000 steps with 4000 atoms Performance: 5.340 ns/day, 4.495 hours/ns, 61.802 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.93 | 15.93 | 15.93 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055526 | 0.055526 | 0.055526 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17295 | 0.17295 | 0.17295 | 0.0 | 1.07 Other | | 0.0216 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8067 ave 8067 max 8067 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: 558024 ave 558024 max 558024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558024 Ave neighs/atom = 139.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.466334906983, Press = 0.626997309082109 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13137.343 -13137.343 -13288.843 -13288.843 293.08552 293.08552 67100.938 67100.938 661.47501 661.47501 95000 -13134.986 -13134.986 -13290.028 -13290.028 299.93938 299.93938 67134.594 67134.594 302.90087 302.90087 Loop time of 16.3734 on 1 procs for 1000 steps with 4000 atoms Performance: 5.277 ns/day, 4.548 hours/ns, 61.075 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.023 | 16.023 | 16.023 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07296 | 0.07296 | 0.07296 | 0.0 | 0.45 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.23549 | 0.23549 | 0.23549 | 0.0 | 1.44 Other | | 0.04192 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 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: 557938 ave 557938 max 557938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557938 Ave neighs/atom = 139.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.465851773584, Press = 0.517126648388815 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13134.986 -13134.986 -13290.028 -13290.028 299.93938 299.93938 67134.594 67134.594 302.90087 302.90087 96000 -13138.374 -13138.374 -13288.365 -13288.365 290.1677 290.1677 67148.436 67148.436 47.696261 47.696261 Loop time of 19.4823 on 1 procs for 1000 steps with 4000 atoms Performance: 4.435 ns/day, 5.412 hours/ns, 51.329 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.053 | 19.053 | 19.053 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072633 | 0.072633 | 0.072633 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31516 | 0.31516 | 0.31516 | 0.0 | 1.62 Other | | 0.04191 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 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: 557984 ave 557984 max 557984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557984 Ave neighs/atom = 139.496 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.465103669632, Press = 0.483032349794311 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13138.374 -13138.374 -13288.365 -13288.365 290.1677 290.1677 67148.436 67148.436 47.696261 47.696261 97000 -13132.954 -13132.954 -13285.818 -13285.818 295.72732 295.72732 67191.349 67191.349 -333.689 -333.689 Loop time of 18.5221 on 1 procs for 1000 steps with 4000 atoms Performance: 4.665 ns/day, 5.145 hours/ns, 53.990 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 | 18.096 | 18.096 | 18.096 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09288 | 0.09288 | 0.09288 | 0.0 | 0.50 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29189 | 0.29189 | 0.29189 | 0.0 | 1.58 Other | | 0.04176 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8090 ave 8090 max 8090 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: 557892 ave 557892 max 557892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557892 Ave neighs/atom = 139.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.471418810565, Press = 0.445184831322592 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13132.954 -13132.954 -13285.818 -13285.818 295.72732 295.72732 67191.349 67191.349 -333.689 -333.689 98000 -13138.493 -13138.493 -13289.133 -13289.133 291.423 291.423 67248.554 67248.554 -1247.4149 -1247.4149 Loop time of 18.2306 on 1 procs for 1000 steps with 4000 atoms Performance: 4.739 ns/day, 5.064 hours/ns, 54.853 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.866 | 17.866 | 17.866 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093194 | 0.093194 | 0.093194 | 0.0 | 0.51 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24933 | 0.24933 | 0.24933 | 0.0 | 1.37 Other | | 0.02164 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8019 ave 8019 max 8019 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: 557804 ave 557804 max 557804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557804 Ave neighs/atom = 139.451 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.48213222642, Press = 0.460704895146345 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13138.493 -13138.493 -13289.133 -13289.133 291.423 291.423 67248.554 67248.554 -1247.4149 -1247.4149 99000 -13130.537 -13130.537 -13285.673 -13285.673 300.12145 300.12145 67318.153 67318.153 -1859.7589 -1859.7589 Loop time of 18.1571 on 1 procs for 1000 steps with 4000 atoms Performance: 4.758 ns/day, 5.044 hours/ns, 55.075 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.811 | 17.811 | 17.811 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11265 | 0.11265 | 0.11265 | 0.0 | 0.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21115 | 0.21115 | 0.21115 | 0.0 | 1.16 Other | | 0.0218 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8054 ave 8054 max 8054 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: 557644 ave 557644 max 557644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557644 Ave neighs/atom = 139.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.495576149742, Press = 0.253965334110272 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13130.537 -13130.537 -13285.673 -13285.673 300.12145 300.12145 67318.153 67318.153 -1859.7589 -1859.7589 100000 -13138.813 -13138.813 -13290.338 -13290.338 293.13675 293.13675 67221.412 67221.412 -893.36305 -893.36305 Loop time of 18.0616 on 1 procs for 1000 steps with 4000 atoms Performance: 4.784 ns/day, 5.017 hours/ns, 55.366 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.676 | 17.676 | 17.676 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052037 | 0.052037 | 0.052037 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2721 | 0.2721 | 0.2721 | 0.0 | 1.51 Other | | 0.06168 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8042 ave 8042 max 8042 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: 557514 ave 557514 max 557514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557514 Ave neighs/atom = 139.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.499698224537, Press = 0.149155641567619 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13138.813 -13138.813 -13290.338 -13290.338 293.13675 293.13675 67221.412 67221.412 -893.36305 -893.36305 101000 -13140.468 -13140.468 -13290.423 -13290.423 290.09808 290.09808 67168.998 67168.998 -370.76717 -370.76717 Loop time of 17.2678 on 1 procs for 1000 steps with 4000 atoms Performance: 5.004 ns/day, 4.797 hours/ns, 57.911 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.883 | 16.883 | 16.883 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072695 | 0.072695 | 0.072695 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25077 | 0.25077 | 0.25077 | 0.0 | 1.45 Other | | 0.06155 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8030 ave 8030 max 8030 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: 557718 ave 557718 max 557718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557718 Ave neighs/atom = 139.429 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.507750586657, Press = 0.00662525193427761 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13140.468 -13140.468 -13290.423 -13290.423 290.09808 290.09808 67168.998 67168.998 -370.76717 -370.76717 102000 -13136.1 -13136.1 -13288.214 -13288.214 294.2741 294.2741 67142.345 67142.345 227.941 227.941 Loop time of 19.3136 on 1 procs for 1000 steps with 4000 atoms Performance: 4.474 ns/day, 5.365 hours/ns, 51.777 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.978 | 18.978 | 18.978 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073295 | 0.073295 | 0.073295 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24062 | 0.24062 | 0.24062 | 0.0 | 1.25 Other | | 0.02166 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8080 ave 8080 max 8080 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: 557778 ave 557778 max 557778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557778 Ave neighs/atom = 139.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.492276641082, Press = 0.047102068491138 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13136.1 -13136.1 -13288.214 -13288.214 294.2741 294.2741 67142.345 67142.345 227.941 227.941 103000 -13142.68 -13142.68 -13290.13 -13290.13 285.25243 285.25243 67098.153 67098.153 512.8977 512.8977 Loop time of 19.3143 on 1 procs for 1000 steps with 4000 atoms Performance: 4.473 ns/day, 5.365 hours/ns, 51.775 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.848 | 18.848 | 18.848 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052991 | 0.052991 | 0.052991 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35145 | 0.35145 | 0.35145 | 0.0 | 1.82 Other | | 0.062 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8071 ave 8071 max 8071 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: 557916 ave 557916 max 557916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557916 Ave neighs/atom = 139.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.473743112237, Press = 0.0780461568347309 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13142.68 -13142.68 -13290.13 -13290.13 285.25243 285.25243 67098.153 67098.153 512.8977 512.8977 104000 -13136.84 -13136.84 -13288.513 -13288.513 293.42101 293.42101 67119.152 67119.152 358.57763 358.57763 Loop time of 25.8325 on 1 procs for 1000 steps with 4000 atoms Performance: 3.345 ns/day, 7.176 hours/ns, 38.711 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.314 | 25.314 | 25.314 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11303 | 0.11303 | 0.11303 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36381 | 0.36381 | 0.36381 | 0.0 | 1.41 Other | | 0.04171 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8086 ave 8086 max 8086 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: 558042 ave 558042 max 558042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558042 Ave neighs/atom = 139.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.462074411117, Press = 0.0429835383347377 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13136.84 -13136.84 -13288.513 -13288.513 293.42101 293.42101 67119.152 67119.152 358.57763 358.57763 105000 -13140.047 -13140.047 -13288.722 -13288.722 287.6213 287.6213 67018.357 67018.357 1580.0711 1580.0711 Loop time of 26.0279 on 1 procs for 1000 steps with 4000 atoms Performance: 3.320 ns/day, 7.230 hours/ns, 38.420 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 | 25.502 | 25.502 | 25.502 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13305 | 0.13305 | 0.13305 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3511 | 0.3511 | 0.3511 | 0.0 | 1.35 Other | | 0.04171 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8049 ave 8049 max 8049 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: 557924 ave 557924 max 557924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557924 Ave neighs/atom = 139.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.44369370154, Press = -0.0942307390946806 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13140.047 -13140.047 -13288.722 -13288.722 287.6213 287.6213 67018.357 67018.357 1580.0711 1580.0711 106000 -13131.797 -13131.797 -13287.109 -13287.109 300.46116 300.46116 67079.953 67079.953 1066.5894 1066.5894 Loop time of 24.2729 on 1 procs for 1000 steps with 4000 atoms Performance: 3.560 ns/day, 6.742 hours/ns, 41.198 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 | 23.757 | 23.757 | 23.757 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11337 | 0.11337 | 0.11337 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32123 | 0.32123 | 0.32123 | 0.0 | 1.32 Other | | 0.0816 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8074 ave 8074 max 8074 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: 558152 ave 558152 max 558152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558152 Ave neighs/atom = 139.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.450680533863, Press = 0.178593197996978 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13131.797 -13131.797 -13287.109 -13287.109 300.46116 300.46116 67079.953 67079.953 1066.5894 1066.5894 107000 -13139.19 -13139.19 -13289.373 -13289.373 290.53856 290.53856 67095.235 67095.235 717.84278 717.84278 Loop time of 25.2035 on 1 procs for 1000 steps with 4000 atoms Performance: 3.428 ns/day, 7.001 hours/ns, 39.677 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.678 | 24.678 | 24.678 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072355 | 0.072355 | 0.072355 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43147 | 0.43147 | 0.43147 | 0.0 | 1.71 Other | | 0.02162 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8056 ave 8056 max 8056 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: 557990 ave 557990 max 557990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557990 Ave neighs/atom = 139.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.461826927854, Press = 0.314780566236 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13139.19 -13139.19 -13289.373 -13289.373 290.53856 290.53856 67095.235 67095.235 717.84278 717.84278 108000 -13134.767 -13134.767 -13285.965 -13285.965 292.50266 292.50266 67087.557 67087.557 873.65223 873.65223 Loop time of 25.6329 on 1 procs for 1000 steps with 4000 atoms Performance: 3.371 ns/day, 7.120 hours/ns, 39.012 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.207 | 25.207 | 25.207 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093094 | 0.093094 | 0.093094 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31084 | 0.31084 | 0.31084 | 0.0 | 1.21 Other | | 0.02177 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8075 ave 8075 max 8075 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: 557938 ave 557938 max 557938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557938 Ave neighs/atom = 139.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.470304381496, Press = 0.338998017991512 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13134.767 -13134.767 -13285.965 -13285.965 292.50266 292.50266 67087.557 67087.557 873.65223 873.65223 109000 -13136.615 -13136.615 -13292.21 -13292.21 301.00876 301.00876 67093.08 67093.08 590.09398 590.09398 Loop time of 26.2601 on 1 procs for 1000 steps with 4000 atoms Performance: 3.290 ns/day, 7.294 hours/ns, 38.081 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.72 | 25.72 | 25.72 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1129 | 0.1129 | 0.1129 | 0.0 | 0.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38477 | 0.38477 | 0.38477 | 0.0 | 1.47 Other | | 0.04192 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8063 ave 8063 max 8063 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: 558062 ave 558062 max 558062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558062 Ave neighs/atom = 139.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.46498502634, Press = 0.593549710235939 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13136.615 -13136.615 -13292.21 -13292.21 301.00876 301.00876 67093.08 67093.08 590.09398 590.09398 110000 -13136.538 -13136.538 -13286.953 -13286.953 290.98767 290.98767 67113.83 67113.83 532.26866 532.26866 Loop time of 24.0556 on 1 procs for 1000 steps with 4000 atoms Performance: 3.592 ns/day, 6.682 hours/ns, 41.570 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 | 23.592 | 23.592 | 23.592 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072701 | 0.072701 | 0.072701 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32914 | 0.32914 | 0.32914 | 0.0 | 1.37 Other | | 0.06157 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8077 ave 8077 max 8077 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: 557992 ave 557992 max 557992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557992 Ave neighs/atom = 139.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.464445848332, Press = 0.648856967647361 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13136.538 -13136.538 -13286.953 -13286.953 290.98767 290.98767 67113.83 67113.83 532.26866 532.26866 111000 -13137.565 -13137.565 -13289.669 -13289.669 294.25511 294.25511 67146.767 67146.767 59.948242 59.948242 Loop time of 24.169 on 1 procs for 1000 steps with 4000 atoms Performance: 3.575 ns/day, 6.714 hours/ns, 41.375 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 | 23.624 | 23.624 | 23.624 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1926 | 0.1926 | 0.1926 | 0.0 | 0.80 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31027 | 0.31027 | 0.31027 | 0.0 | 1.28 Other | | 0.04166 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 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: 557860 ave 557860 max 557860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557860 Ave neighs/atom = 139.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.461361602787, Press = 0.462300146258226 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13137.565 -13137.565 -13289.669 -13289.669 294.25511 294.25511 67146.767 67146.767 59.948242 59.948242 112000 -13137.555 -13137.555 -13290.807 -13290.807 296.47642 296.47642 67158.079 67158.079 -146.41236 -146.41236 Loop time of 23.71 on 1 procs for 1000 steps with 4000 atoms Performance: 3.644 ns/day, 6.586 hours/ns, 42.176 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 | 23.135 | 23.135 | 23.135 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11278 | 0.11278 | 0.11278 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42026 | 0.42026 | 0.42026 | 0.0 | 1.77 Other | | 0.0415 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 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: 558046 ave 558046 max 558046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558046 Ave neighs/atom = 139.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.461223289433, Press = 0.40950734590179 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13137.555 -13137.555 -13290.807 -13290.807 296.47642 296.47642 67158.079 67158.079 -146.41236 -146.41236 113000 -13135.01 -13135.01 -13290.806 -13290.806 301.39898 301.39898 67191.048 67191.048 -526.72074 -526.72074 Loop time of 22.3617 on 1 procs for 1000 steps with 4000 atoms Performance: 3.864 ns/day, 6.212 hours/ns, 44.719 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.897 | 21.897 | 21.897 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072694 | 0.072694 | 0.072694 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35029 | 0.35029 | 0.35029 | 0.0 | 1.57 Other | | 0.0414 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8038 ave 8038 max 8038 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: 557746 ave 557746 max 557746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557746 Ave neighs/atom = 139.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.454181474755, Press = 0.424755759139315 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13135.01 -13135.01 -13290.806 -13290.806 301.39898 301.39898 67191.048 67191.048 -526.72074 -526.72074 114000 -13135.45 -13135.45 -13287.75 -13287.75 294.63371 294.63371 67202.878 67202.878 -615.60039 -615.60039 Loop time of 22.7645 on 1 procs for 1000 steps with 4000 atoms Performance: 3.795 ns/day, 6.323 hours/ns, 43.928 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.4 | 22.4 | 22.4 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092734 | 0.092734 | 0.092734 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25003 | 0.25003 | 0.25003 | 0.0 | 1.10 Other | | 0.0213 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8043 ave 8043 max 8043 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: 558002 ave 558002 max 558002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558002 Ave neighs/atom = 139.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.450621315931, Press = 0.312733013456719 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13135.45 -13135.45 -13287.75 -13287.75 294.63371 294.63371 67202.878 67202.878 -615.60039 -615.60039 115000 -13132.948 -13132.948 -13286.764 -13286.764 297.5679 297.5679 67294.389 67294.389 -1635.8689 -1635.8689 Loop time of 18.9157 on 1 procs for 1000 steps with 4000 atoms Performance: 4.568 ns/day, 5.254 hours/ns, 52.866 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.618 | 18.618 | 18.618 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052837 | 0.052837 | 0.052837 | 0.0 | 0.28 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.20306 | 0.20306 | 0.20306 | 0.0 | 1.07 Other | | 0.04192 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8075 ave 8075 max 8075 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: 557806 ave 557806 max 557806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557806 Ave neighs/atom = 139.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.449900594619, Press = 0.292170121867793 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13132.948 -13132.948 -13286.764 -13286.764 297.5679 297.5679 67294.389 67294.389 -1635.8689 -1635.8689 116000 -13139.146 -13139.146 -13290.647 -13290.647 293.08787 293.08787 67258.515 67258.515 -1454.1453 -1454.1453 Loop time of 19.9719 on 1 procs for 1000 steps with 4000 atoms Performance: 4.326 ns/day, 5.548 hours/ns, 50.070 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.526 | 19.526 | 19.526 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11203 | 0.11203 | 0.11203 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27178 | 0.27178 | 0.27178 | 0.0 | 1.36 Other | | 0.06165 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8049 ave 8049 max 8049 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: 557626 ave 557626 max 557626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557626 Ave neighs/atom = 139.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.45875742934, Press = 0.133629941508824 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13139.146 -13139.146 -13290.647 -13290.647 293.08787 293.08787 67258.515 67258.515 -1454.1453 -1454.1453 117000 -13138.313 -13138.313 -13290.733 -13290.733 294.86682 294.86682 67192.153 67192.153 -519.88763 -519.88763 Loop time of 21.8646 on 1 procs for 1000 steps with 4000 atoms Performance: 3.952 ns/day, 6.073 hours/ns, 45.736 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.441 | 21.441 | 21.441 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072605 | 0.072605 | 0.072605 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32979 | 0.32979 | 0.32979 | 0.0 | 1.51 Other | | 0.02147 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8038 ave 8038 max 8038 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: 557772 ave 557772 max 557772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557772 Ave neighs/atom = 139.443 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.467077160706, Press = 0.182054622542962 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -13138.313 -13138.313 -13290.733 -13290.733 294.86682 294.86682 67192.153 67192.153 -519.88763 -519.88763 118000 -13137.387 -13137.387 -13289.342 -13289.342 293.96612 293.96612 67182.236 67182.236 -443.45024 -443.45024 Loop time of 19.507 on 1 procs for 1000 steps with 4000 atoms Performance: 4.429 ns/day, 5.419 hours/ns, 51.264 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.062 | 19.062 | 19.062 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092856 | 0.092856 | 0.092856 | 0.0 | 0.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33039 | 0.33039 | 0.33039 | 0.0 | 1.69 Other | | 0.02188 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8071 ave 8071 max 8071 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: 557782 ave 557782 max 557782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557782 Ave neighs/atom = 139.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.479637751041, Press = 0.16711648419456 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -13137.387 -13137.387 -13289.342 -13289.342 293.96612 293.96612 67182.236 67182.236 -443.45024 -443.45024 119000 -13135.365 -13135.365 -13287.192 -13287.192 293.71926 293.71926 67189.632 67189.632 -352.48243 -352.48243 Loop time of 19.7617 on 1 procs for 1000 steps with 4000 atoms Performance: 4.372 ns/day, 5.489 hours/ns, 50.603 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.363 | 19.363 | 19.363 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072994 | 0.072994 | 0.072994 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30367 | 0.30367 | 0.30367 | 0.0 | 1.54 Other | | 0.0218 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8062 ave 8062 max 8062 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: 557844 ave 557844 max 557844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557844 Ave neighs/atom = 139.461 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.481471654501, Press = 0.137388305304594 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -13135.365 -13135.365 -13287.192 -13287.192 293.71926 293.71926 67189.632 67189.632 -352.48243 -352.48243 120000 -13135.28 -13135.28 -13287.293 -13287.293 294.08108 294.08108 67202.661 67202.661 -548.38044 -548.38044 Loop time of 15.0459 on 1 procs for 1000 steps with 4000 atoms Performance: 5.742 ns/day, 4.179 hours/ns, 66.463 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.771 | 14.771 | 14.771 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052556 | 0.052556 | 0.052556 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20049 | 0.20049 | 0.20049 | 0.0 | 1.33 Other | | 0.02151 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8048 ave 8048 max 8048 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: 557914 ave 557914 max 557914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557914 Ave neighs/atom = 139.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.484268850527, Press = -0.298414035096932 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -13135.28 -13135.28 -13287.293 -13287.293 294.08108 294.08108 67202.661 67202.661 -548.38044 -548.38044 121000 -13141.319 -13141.319 -13289.205 -13289.205 286.09568 286.09568 67130.137 67130.137 236.95297 236.95297 Loop time of 14.7395 on 1 procs for 1000 steps with 4000 atoms Performance: 5.862 ns/day, 4.094 hours/ns, 67.845 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.433 | 14.433 | 14.433 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053419 | 0.053419 | 0.053419 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23092 | 0.23092 | 0.23092 | 0.0 | 1.57 Other | | 0.02177 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8080 ave 8080 max 8080 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: 557812 ave 557812 max 557812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557812 Ave neighs/atom = 139.453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.472303249401, Press = -0.125363681395048 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -13141.319 -13141.319 -13289.205 -13289.205 286.09568 286.09568 67130.137 67130.137 236.95297 236.95297 122000 -13137.535 -13137.535 -13287.256 -13287.256 289.64564 289.64564 67131.491 67131.491 257.00105 257.00105 Loop time of 14.0744 on 1 procs for 1000 steps with 4000 atoms Performance: 6.139 ns/day, 3.910 hours/ns, 71.051 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.753 | 13.753 | 13.753 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071346 | 0.071346 | 0.071346 | 0.0 | 0.51 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22897 | 0.22897 | 0.22897 | 0.0 | 1.63 Other | | 0.02117 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8056 ave 8056 max 8056 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: 557974 ave 557974 max 557974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557974 Ave neighs/atom = 139.494 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.468057524323, Press = 0.181826811410857 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -13137.535 -13137.535 -13287.256 -13287.256 289.64564 289.64564 67131.491 67131.491 257.00105 257.00105 123000 -13136.301 -13136.301 -13289.973 -13289.973 297.28877 297.28877 67129.589 67129.589 202.26508 202.26508 Loop time of 13.2662 on 1 procs for 1000 steps with 4000 atoms Performance: 6.513 ns/day, 3.685 hours/ns, 75.379 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13 | 13 | 13 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053388 | 0.053388 | 0.053388 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19115 | 0.19115 | 0.19115 | 0.0 | 1.44 Other | | 0.02154 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8039 ave 8039 max 8039 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: 557982 ave 557982 max 557982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557982 Ave neighs/atom = 139.495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.452083748753, Press = 0.299073487839848 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -13136.301 -13136.301 -13289.973 -13289.973 297.28877 297.28877 67129.589 67129.589 202.26508 202.26508 124000 -13139.272 -13139.272 -13290.633 -13290.633 292.81854 292.81854 67089.872 67089.872 588.46066 588.46066 Loop time of 12.9564 on 1 procs for 1000 steps with 4000 atoms Performance: 6.669 ns/day, 3.599 hours/ns, 77.182 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.692 | 12.692 | 12.692 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052523 | 0.052523 | 0.052523 | 0.0 | 0.41 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.19037 | 0.19037 | 0.19037 | 0.0 | 1.47 Other | | 0.02163 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8046 ave 8046 max 8046 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: 557898 ave 557898 max 557898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557898 Ave neighs/atom = 139.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.461528935692, Press = 0.390289456723182 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -13139.272 -13139.272 -13290.633 -13290.633 292.81854 292.81854 67089.872 67089.872 588.46066 588.46066 125000 -13134.063 -13134.063 -13286.398 -13286.398 294.70168 294.70168 67116.74 67116.74 499.94843 499.94843 Loop time of 13.6329 on 1 procs for 1000 steps with 4000 atoms Performance: 6.338 ns/day, 3.787 hours/ns, 73.352 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.351 | 13.351 | 13.351 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052288 | 0.052288 | 0.052288 | 0.0 | 0.38 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.19074 | 0.19074 | 0.19074 | 0.0 | 1.40 Other | | 0.03907 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8065 ave 8065 max 8065 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: 558108 ave 558108 max 558108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558108 Ave neighs/atom = 139.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.470416827617, Press = 0.608225691059076 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -13134.063 -13134.063 -13286.398 -13286.398 294.70168 294.70168 67116.74 67116.74 499.94843 499.94843 126000 -13135.252 -13135.252 -13285.86 -13285.86 291.36113 291.36113 67157.334 67157.334 7.5697651 7.5697651 Loop time of 12.0366 on 1 procs for 1000 steps with 4000 atoms Performance: 7.178 ns/day, 3.344 hours/ns, 83.080 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.794 | 11.794 | 11.794 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051849 | 0.051849 | 0.051849 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16985 | 0.16985 | 0.16985 | 0.0 | 1.41 Other | | 0.02129 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8012 ave 8012 max 8012 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: 557896 ave 557896 max 557896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557896 Ave neighs/atom = 139.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.465231719545, Press = 0.671683745109962 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -13135.252 -13135.252 -13285.86 -13285.86 291.36113 291.36113 67157.334 67157.334 7.5697651 7.5697651 127000 -13139.611 -13139.611 -13291.282 -13291.282 293.41862 293.41862 67176.643 67176.643 -524.52284 -524.52284 Loop time of 12.0058 on 1 procs for 1000 steps with 4000 atoms Performance: 7.197 ns/day, 3.335 hours/ns, 83.293 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.762 | 11.762 | 11.762 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052269 | 0.052269 | 0.052269 | 0.0 | 0.44 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.17025 | 0.17025 | 0.17025 | 0.0 | 1.42 Other | | 0.02153 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8078 ave 8078 max 8078 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: 557812 ave 557812 max 557812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557812 Ave neighs/atom = 139.453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.472161566295, Press = 0.469893920254978 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -13139.611 -13139.611 -13291.282 -13291.282 293.41862 293.41862 67176.643 67176.643 -524.52284 -524.52284 128000 -13131.887 -13131.887 -13285.918 -13285.918 297.98229 297.98229 67201.74 67201.74 -477.27663 -477.27663 Loop time of 12.1017 on 1 procs for 1000 steps with 4000 atoms Performance: 7.139 ns/day, 3.362 hours/ns, 82.633 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.857 | 11.857 | 11.857 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051938 | 0.051938 | 0.051938 | 0.0 | 0.43 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.17065 | 0.17065 | 0.17065 | 0.0 | 1.41 Other | | 0.0216 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8050 ave 8050 max 8050 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: 557884 ave 557884 max 557884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557884 Ave neighs/atom = 139.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.476928193011, Press = 0.383691330385201 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -13131.887 -13131.887 -13285.918 -13285.918 297.98229 297.98229 67201.74 67201.74 -477.27663 -477.27663 129000 -13138.769 -13138.769 -13289.22 -13289.22 291.05839 291.05839 67183.759 67183.759 -488.08458 -488.08458 Loop time of 16.7599 on 1 procs for 1000 steps with 4000 atoms Performance: 5.155 ns/day, 4.656 hours/ns, 59.666 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.386 | 16.386 | 16.386 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07206 | 0.07206 | 0.07206 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27973 | 0.27973 | 0.27973 | 0.0 | 1.67 Other | | 0.02156 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8037 ave 8037 max 8037 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: 557744 ave 557744 max 557744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557744 Ave neighs/atom = 139.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.483359653081, Press = 0.262662183508136 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -13138.769 -13138.769 -13289.22 -13289.22 291.05839 291.05839 67183.759 67183.759 -488.08458 -488.08458 130000 -13141.2 -13141.2 -13289.526 -13289.526 286.94703 286.94703 67158.993 67158.993 -221.05241 -221.05241 Loop time of 15.6825 on 1 procs for 1000 steps with 4000 atoms Performance: 5.509 ns/day, 4.356 hours/ns, 63.765 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.392 | 15.392 | 15.392 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052218 | 0.052218 | 0.052218 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21667 | 0.21667 | 0.21667 | 0.0 | 1.38 Other | | 0.02168 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8051 ave 8051 max 8051 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: 557834 ave 557834 max 557834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557834 Ave neighs/atom = 139.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.481692694543, Press = 0.247539326404021 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -13141.2 -13141.2 -13289.526 -13289.526 286.94703 286.94703 67158.993 67158.993 -221.05241 -221.05241 131000 -13136.829 -13136.829 -13287.428 -13287.428 291.34261 291.34261 67183.011 67183.011 -376.42915 -376.42915 Loop time of 16.2472 on 1 procs for 1000 steps with 4000 atoms Performance: 5.318 ns/day, 4.513 hours/ns, 61.549 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.833 | 15.833 | 15.833 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082258 | 0.082258 | 0.082258 | 0.0 | 0.51 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.291 | 0.291 | 0.291 | 0.0 | 1.79 Other | | 0.04136 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8058 ave 8058 max 8058 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: 557854 ave 557854 max 557854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557854 Ave neighs/atom = 139.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.467404570075, Press = 0.192333157206159 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -13136.829 -13136.829 -13287.428 -13287.428 291.34261 291.34261 67183.011 67183.011 -376.42915 -376.42915 132000 -13136.007 -13136.007 -13290.115 -13290.115 298.13336 298.13336 67190.12 67190.12 -467.8748 -467.8748 Loop time of 15.5938 on 1 procs for 1000 steps with 4000 atoms Performance: 5.541 ns/day, 4.332 hours/ns, 64.128 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.291 | 15.291 | 15.291 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072302 | 0.072302 | 0.072302 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20948 | 0.20948 | 0.20948 | 0.0 | 1.34 Other | | 0.02144 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8038 ave 8038 max 8038 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: 557742 ave 557742 max 557742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557742 Ave neighs/atom = 139.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.459798346046, Press = 0.147104990783312 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -13136.007 -13136.007 -13290.115 -13290.115 298.13336 298.13336 67190.12 67190.12 -467.8748 -467.8748 133000 -13137.401 -13137.401 -13289.717 -13289.717 294.66434 294.66434 67145.726 67145.726 53.122384 53.122384 Loop time of 13.3963 on 1 procs for 1000 steps with 4000 atoms Performance: 6.450 ns/day, 3.721 hours/ns, 74.647 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.132 | 13.132 | 13.132 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072319 | 0.072319 | 0.072319 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17068 | 0.17068 | 0.17068 | 0.0 | 1.27 Other | | 0.02157 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8051 ave 8051 max 8051 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: 557772 ave 557772 max 557772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557772 Ave neighs/atom = 139.443 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.456534736588, Press = 0.0625823022695946 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -13137.401 -13137.401 -13289.717 -13289.717 294.66434 294.66434 67145.726 67145.726 53.122384 53.122384 134000 -13134.64 -13134.64 -13286.685 -13286.685 294.1412 294.1412 67114.449 67114.449 585.2999 585.2999 Loop time of 19.5578 on 1 procs for 1000 steps with 4000 atoms Performance: 4.418 ns/day, 5.433 hours/ns, 51.131 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.101 | 19.101 | 19.101 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11301 | 0.11301 | 0.11301 | 0.0 | 0.58 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28944 | 0.28944 | 0.28944 | 0.0 | 1.48 Other | | 0.05443 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8065 ave 8065 max 8065 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: 557940 ave 557940 max 557940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557940 Ave neighs/atom = 139.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.452807184522, Press = 0.0337569937719526 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -13134.64 -13134.64 -13286.685 -13286.685 294.1412 294.1412 67114.449 67114.449 585.2999 585.2999 135000 -13140.338 -13140.338 -13289.79 -13289.79 289.12542 289.12542 67059.426 67059.426 958.59366 958.59366 Loop time of 24.5505 on 1 procs for 1000 steps with 4000 atoms Performance: 3.519 ns/day, 6.820 hours/ns, 40.732 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 | 23.99 | 23.99 | 23.99 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053084 | 0.053084 | 0.053084 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40573 | 0.40573 | 0.40573 | 0.0 | 1.65 Other | | 0.102 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8037 ave 8037 max 8037 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: 557972 ave 557972 max 557972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557972 Ave neighs/atom = 139.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.449187364251, Press = 0.101959724712723 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -13140.338 -13140.338 -13289.79 -13289.79 289.12542 289.12542 67059.426 67059.426 958.59366 958.59366 136000 -13136.509 -13136.509 -13289.881 -13289.881 296.70887 296.70887 67083.933 67083.933 797.51048 797.51048 Loop time of 24.4569 on 1 procs for 1000 steps with 4000 atoms Performance: 3.533 ns/day, 6.794 hours/ns, 40.888 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 | 24.01 | 24.01 | 24.01 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11294 | 0.11294 | 0.11294 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31235 | 0.31235 | 0.31235 | 0.0 | 1.28 Other | | 0.02167 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8076 ave 8076 max 8076 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: 558162 ave 558162 max 558162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558162 Ave neighs/atom = 139.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.44858403571, Press = 0.206430882354377 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -13136.509 -13136.509 -13289.881 -13289.881 296.70887 296.70887 67083.933 67083.933 797.51048 797.51048 137000 -13142.113 -13142.113 -13292.185 -13292.185 290.32332 290.32332 67110.854 67110.854 365.81798 365.81798 Loop time of 24.1692 on 1 procs for 1000 steps with 4000 atoms Performance: 3.575 ns/day, 6.714 hours/ns, 41.375 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 | 23.604 | 23.604 | 23.604 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11266 | 0.11266 | 0.11266 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43139 | 0.43139 | 0.43139 | 0.0 | 1.78 Other | | 0.02152 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8051 ave 8051 max 8051 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: 558034 ave 558034 max 558034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558034 Ave neighs/atom = 139.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.432938276007, Press = 0.309718195860945 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -13142.113 -13142.113 -13292.185 -13292.185 290.32332 290.32332 67110.854 67110.854 365.81798 365.81798 138000 -13135.436 -13135.436 -13288.663 -13288.663 296.42798 296.42798 67158.964 67158.964 23.175671 23.175671 Loop time of 24.3089 on 1 procs for 1000 steps with 4000 atoms Performance: 3.554 ns/day, 6.752 hours/ns, 41.137 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 | 23.823 | 23.823 | 23.823 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052447 | 0.052447 | 0.052447 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.35168 | 0.35168 | 0.35168 | 0.0 | 1.45 Other | | 0.0819 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8016 ave 8016 max 8016 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: 558098 ave 558098 max 558098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558098 Ave neighs/atom = 139.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.427041375164, Press = 0.287858508464194 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -13135.436 -13135.436 -13288.663 -13288.663 296.42798 296.42798 67158.964 67158.964 23.175671 23.175671 139000 -13145.225 -13145.225 -13289.928 -13289.928 279.93829 279.93829 67117.447 67117.447 377.60835 377.60835 Loop time of 24.5043 on 1 procs for 1000 steps with 4000 atoms Performance: 3.526 ns/day, 6.807 hours/ns, 40.809 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 | 24.018 | 24.018 | 24.018 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072734 | 0.072734 | 0.072734 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3719 | 0.3719 | 0.3719 | 0.0 | 1.52 Other | | 0.04185 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8064 ave 8064 max 8064 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: 557814 ave 557814 max 557814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557814 Ave neighs/atom = 139.453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.413884523113, Press = 0.343466313371382 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -13145.225 -13145.225 -13289.928 -13289.928 279.93829 279.93829 67117.447 67117.447 377.60835 377.60835 140000 -13135.359 -13135.359 -13288.618 -13288.618 296.48822 296.48822 67141.711 67141.711 136.22948 136.22948 Loop time of 24.0815 on 1 procs for 1000 steps with 4000 atoms Performance: 3.588 ns/day, 6.689 hours/ns, 41.526 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 | 23.616 | 23.616 | 23.616 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11247 | 0.11247 | 0.11247 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33083 | 0.33083 | 0.33083 | 0.0 | 1.37 Other | | 0.02228 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8040 ave 8040 max 8040 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: 558050 ave 558050 max 558050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558050 Ave neighs/atom = 139.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.407532998481, Press = 0.452244300524099 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -13135.359 -13135.359 -13288.618 -13288.618 296.48822 296.48822 67141.711 67141.711 136.22948 136.22948 141000 -13138.404 -13138.404 -13288.335 -13288.335 290.05052 290.05052 67169.751 67169.751 -155.84555 -155.84555 Loop time of 24.2927 on 1 procs for 1000 steps with 4000 atoms Performance: 3.557 ns/day, 6.748 hours/ns, 41.165 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 | 23.788 | 23.788 | 23.788 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19292 | 0.19292 | 0.19292 | 0.0 | 0.79 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.27052 | 0.27052 | 0.27052 | 0.0 | 1.11 Other | | 0.0417 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8046 ave 8046 max 8046 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: 557796 ave 557796 max 557796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557796 Ave neighs/atom = 139.449 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.404797451597, Press = 0.546677252977951 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -13138.404 -13138.404 -13288.335 -13288.335 290.05052 290.05052 67169.751 67169.751 -155.84555 -155.84555 142000 -13132.408 -13132.408 -13287.018 -13287.018 299.10405 299.10405 67225.189 67225.189 -704.0477 -704.0477 Loop time of 24.2857 on 1 procs for 1000 steps with 4000 atoms Performance: 3.558 ns/day, 6.746 hours/ns, 41.177 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 | 23.818 | 23.818 | 23.818 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13292 | 0.13292 | 0.13292 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31343 | 0.31343 | 0.31343 | 0.0 | 1.29 Other | | 0.0216 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8068 ave 8068 max 8068 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: 557760 ave 557760 max 557760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557760 Ave neighs/atom = 139.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.412734992548, Press = 0.440507005864659 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -13132.408 -13132.408 -13287.018 -13287.018 299.10405 299.10405 67225.189 67225.189 -704.0477 -704.0477 143000 -13136.746 -13136.746 -13290.526 -13290.526 297.49739 297.49739 67209.884 67209.884 -734.32447 -734.32447 Loop time of 23.5952 on 1 procs for 1000 steps with 4000 atoms Performance: 3.662 ns/day, 6.554 hours/ns, 42.381 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 | 23.078 | 23.078 | 23.078 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092672 | 0.092672 | 0.092672 | 0.0 | 0.39 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.40258 | 0.40258 | 0.40258 | 0.0 | 1.71 Other | | 0.02174 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8064 ave 8064 max 8064 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: 557650 ave 557650 max 557650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557650 Ave neighs/atom = 139.412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.411046897446, Press = 0.29059230594926 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -13136.746 -13136.746 -13290.526 -13290.526 297.49739 297.49739 67209.884 67209.884 -734.32447 -734.32447 144000 -13141.181 -13141.181 -13290.955 -13290.955 289.74766 289.74766 67180.438 67180.438 -509.60094 -509.60094 Loop time of 23.7421 on 1 procs for 1000 steps with 4000 atoms Performance: 3.639 ns/day, 6.595 hours/ns, 42.119 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.236 | 23.236 | 23.236 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1533 | 0.1533 | 0.1533 | 0.0 | 0.65 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.33096 | 0.33096 | 0.33096 | 0.0 | 1.39 Other | | 0.02158 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8058 ave 8058 max 8058 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: 557708 ave 557708 max 557708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557708 Ave neighs/atom = 139.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.404093159755, Press = 0.244928398807564 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -13141.181 -13141.181 -13290.955 -13290.955 289.74766 289.74766 67180.438 67180.438 -509.60094 -509.60094 145000 -13136.724 -13136.724 -13289.066 -13289.066 294.71565 294.71565 67189.151 67189.151 -536.12623 -536.12623 Loop time of 23.3879 on 1 procs for 1000 steps with 4000 atoms Performance: 3.694 ns/day, 6.497 hours/ns, 42.757 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.854 | 22.854 | 22.854 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11244 | 0.11244 | 0.11244 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33969 | 0.33969 | 0.33969 | 0.0 | 1.45 Other | | 0.08158 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 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: 557660 ave 557660 max 557660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557660 Ave neighs/atom = 139.415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.387376077092, Press = 0.200903130715661 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -13136.724 -13136.724 -13289.066 -13289.066 294.71565 294.71565 67189.151 67189.151 -536.12623 -536.12623 146000 -13141.443 -13141.443 -13293.64 -13293.64 294.4348 294.4348 67206.652 67206.652 -935.06577 -935.06577 Loop time of 23.2072 on 1 procs for 1000 steps with 4000 atoms Performance: 3.723 ns/day, 6.446 hours/ns, 43.090 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 | 22.681 | 22.681 | 22.681 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11257 | 0.11257 | 0.11257 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37219 | 0.37219 | 0.37219 | 0.0 | 1.60 Other | | 0.04167 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8073 ave 8073 max 8073 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: 557836 ave 557836 max 557836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557836 Ave neighs/atom = 139.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.378172991767, Press = 0.0894287076774085 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -13141.443 -13141.443 -13293.64 -13293.64 294.4348 294.4348 67206.652 67206.652 -935.06577 -935.06577 147000 -13134.706 -13134.706 -13287.344 -13287.344 295.28879 295.28879 67251.176 67251.176 -1193.7851 -1193.7851 Loop time of 23.3891 on 1 procs for 1000 steps with 4000 atoms Performance: 3.694 ns/day, 6.497 hours/ns, 42.755 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.872 | 22.872 | 22.872 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082883 | 0.082883 | 0.082883 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33179 | 0.33179 | 0.33179 | 0.0 | 1.42 Other | | 0.1019 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8068 ave 8068 max 8068 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: 557796 ave 557796 max 557796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557796 Ave neighs/atom = 139.449 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.364186074195, Press = -0.00648921832666018 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -13134.706 -13134.706 -13287.344 -13287.344 295.28879 295.28879 67251.176 67251.176 -1193.7851 -1193.7851 148000 -13136.214 -13136.214 -13289.199 -13289.199 295.95955 295.95955 67178.975 67178.975 -352.45261 -352.45261 Loop time of 26.8844 on 1 procs for 1000 steps with 4000 atoms Performance: 3.214 ns/day, 7.468 hours/ns, 37.196 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.399 | 26.399 | 26.399 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11224 | 0.11224 | 0.11224 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31158 | 0.31158 | 0.31158 | 0.0 | 1.16 Other | | 0.06183 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8049 ave 8049 max 8049 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: 557596 ave 557596 max 557596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557596 Ave neighs/atom = 139.399 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.362322980633, Press = -0.0206509960065119 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -13136.214 -13136.214 -13289.199 -13289.199 295.95955 295.95955 67178.975 67178.975 -352.45261 -352.45261 149000 -13136.698 -13136.698 -13288.665 -13288.665 293.99066 293.99066 67136.772 67136.772 199.23382 199.23382 Loop time of 26.6932 on 1 procs for 1000 steps with 4000 atoms Performance: 3.237 ns/day, 7.415 hours/ns, 37.463 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 | 26.054 | 26.054 | 26.054 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14914 | 0.14914 | 0.14914 | 0.0 | 0.56 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42664 | 0.42664 | 0.42664 | 0.0 | 1.60 Other | | 0.06304 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8055 ave 8055 max 8055 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: 557834 ave 557834 max 557834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557834 Ave neighs/atom = 139.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.376045258644, Press = 0.0688646003920036 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -13136.698 -13136.698 -13288.665 -13288.665 293.99066 293.99066 67136.772 67136.772 199.23382 199.23382 150000 -13134.488 -13134.488 -13286.898 -13286.898 294.84828 294.84828 67151.909 67151.909 89.944245 89.944245 Loop time of 24.5218 on 1 procs for 1000 steps with 4000 atoms Performance: 3.523 ns/day, 6.812 hours/ns, 40.780 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.994 | 23.994 | 23.994 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092955 | 0.092955 | 0.092955 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39274 | 0.39274 | 0.39274 | 0.0 | 1.60 Other | | 0.04175 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8067 ave 8067 max 8067 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: 557968 ave 557968 max 557968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557968 Ave neighs/atom = 139.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.377238516002, Press = 0.153215550850705 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -13134.488 -13134.488 -13286.898 -13286.898 294.84828 294.84828 67151.909 67151.909 89.944245 89.944245 151000 -13137.401 -13137.401 -13290.499 -13290.499 296.17933 296.17933 67135.031 67135.031 215.73119 215.73119 Loop time of 24.9096 on 1 procs for 1000 steps with 4000 atoms Performance: 3.469 ns/day, 6.919 hours/ns, 40.145 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.393 | 24.393 | 24.393 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12327 | 0.12327 | 0.12327 | 0.0 | 0.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35166 | 0.35166 | 0.35166 | 0.0 | 1.41 Other | | 0.04173 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8050 ave 8050 max 8050 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: 557880 ave 557880 max 557880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557880 Ave neighs/atom = 139.47 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.390530357422, Press = 0.152936254939631 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -13137.401 -13137.401 -13290.499 -13290.499 296.17933 296.17933 67135.031 67135.031 215.73119 215.73119 152000 -13136.106 -13136.106 -13288.109 -13288.109 294.06037 294.06037 67092.55 67092.55 793.3537 793.3537 Loop time of 30.3006 on 1 procs for 1000 steps with 4000 atoms Performance: 2.851 ns/day, 8.417 hours/ns, 33.003 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 | 29.739 | 29.739 | 29.739 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1726 | 0.1726 | 0.1726 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32752 | 0.32752 | 0.32752 | 0.0 | 1.08 Other | | 0.06104 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8056 ave 8056 max 8056 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: 557946 ave 557946 max 557946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557946 Ave neighs/atom = 139.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.388056549126, Press = 0.0993541033883099 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -13136.106 -13136.106 -13288.109 -13288.109 294.06037 294.06037 67092.55 67092.55 793.3537 793.3537 153000 -13139.338 -13139.338 -13288.047 -13288.047 287.68706 287.68706 67023.021 67023.021 1596.8375 1596.8375 Loop time of 32.6918 on 1 procs for 1000 steps with 4000 atoms Performance: 2.643 ns/day, 9.081 hours/ns, 30.589 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.141 | 32.141 | 32.141 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1254 | 0.1254 | 0.1254 | 0.0 | 0.38 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.4034 | 0.4034 | 0.4034 | 0.0 | 1.23 Other | | 0.02203 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8045 ave 8045 max 8045 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: 557976 ave 557976 max 557976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557976 Ave neighs/atom = 139.494 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.388661670824, Press = 0.118883378662601 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -13139.338 -13139.338 -13288.047 -13288.047 287.68706 287.68706 67023.021 67023.021 1596.8375 1596.8375 154000 -13135.124 -13135.124 -13290.568 -13290.568 300.71664 300.71664 67061.267 67061.267 1142.4519 1142.4519 Loop time of 32.2892 on 1 procs for 1000 steps with 4000 atoms Performance: 2.676 ns/day, 8.969 hours/ns, 30.970 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.596 | 31.596 | 31.596 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15445 | 0.15445 | 0.15445 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49668 | 0.49668 | 0.49668 | 0.0 | 1.54 Other | | 0.04202 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8061 ave 8061 max 8061 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: 558272 ave 558272 max 558272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558272 Ave neighs/atom = 139.568 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.381409987602, Press = 0.283072967669943 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -13135.124 -13135.124 -13290.568 -13290.568 300.71664 300.71664 67061.267 67061.267 1142.4519 1142.4519 155000 -13140.176 -13140.176 -13292.87 -13292.87 295.39684 295.39684 67085.938 67085.938 619.47302 619.47302 Loop time of 32.3137 on 1 procs for 1000 steps with 4000 atoms Performance: 2.674 ns/day, 8.976 hours/ns, 30.947 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 | 31.664 | 31.664 | 31.664 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093283 | 0.093283 | 0.093283 | 0.0 | 0.29 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.51407 | 0.51407 | 0.51407 | 0.0 | 1.59 Other | | 0.04219 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8042 ave 8042 max 8042 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: 558048 ave 558048 max 558048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558048 Ave neighs/atom = 139.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.368289269404, Press = 0.252375122627407 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -13140.176 -13140.176 -13292.87 -13292.87 295.39684 295.39684 67085.938 67085.938 619.47302 619.47302 156000 -13138.425 -13138.425 -13290.344 -13290.344 293.8959 293.8959 67134.243 67134.243 55.873814 55.873814 Loop time of 30.5459 on 1 procs for 1000 steps with 4000 atoms Performance: 2.829 ns/day, 8.485 hours/ns, 32.738 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.987 | 29.987 | 29.987 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13376 | 0.13376 | 0.13376 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36313 | 0.36313 | 0.36313 | 0.0 | 1.19 Other | | 0.06221 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8079 ave 8079 max 8079 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: 557982 ave 557982 max 557982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557982 Ave neighs/atom = 139.495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.373392847815, Press = 0.215696179067334 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -13138.425 -13138.425 -13290.344 -13290.344 293.8959 293.8959 67134.243 67134.243 55.873814 55.873814 157000 -13137.657 -13137.657 -13289.907 -13289.907 294.53832 294.53832 67149.109 67149.109 -77.97193 -77.97193 Loop time of 33.2652 on 1 procs for 1000 steps with 4000 atoms Performance: 2.597 ns/day, 9.240 hours/ns, 30.061 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.505 | 32.505 | 32.505 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24368 | 0.24368 | 0.24368 | 0.0 | 0.73 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43438 | 0.43438 | 0.43438 | 0.0 | 1.31 Other | | 0.08205 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8072 ave 8072 max 8072 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: 557894 ave 557894 max 557894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557894 Ave neighs/atom = 139.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.374533823077, Press = 0.249651080799229 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -13137.657 -13137.657 -13289.907 -13289.907 294.53832 294.53832 67149.109 67149.109 -77.97193 -77.97193 158000 -13135.315 -13135.315 -13289.206 -13289.206 297.7132 297.7132 67180.491 67180.491 -248.17194 -248.17194 Loop time of 35.0664 on 1 procs for 1000 steps with 4000 atoms Performance: 2.464 ns/day, 9.741 hours/ns, 28.517 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.472 | 34.472 | 34.472 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13778 | 0.13778 | 0.13778 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41418 | 0.41418 | 0.41418 | 0.0 | 1.18 Other | | 0.04238 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 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: 557804 ave 557804 max 557804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557804 Ave neighs/atom = 139.451 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.385868156336, Press = 0.24039699713647 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -13135.315 -13135.315 -13289.206 -13289.206 297.7132 297.7132 67180.491 67180.491 -248.17194 -248.17194 159000 -13136.52 -13136.52 -13288.582 -13288.582 294.17327 294.17327 67190.98 67190.98 -432.1552 -432.1552 Loop time of 33.7319 on 1 procs for 1000 steps with 4000 atoms Performance: 2.561 ns/day, 9.370 hours/ns, 29.646 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.084 | 33.084 | 33.084 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15317 | 0.15317 | 0.15317 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47316 | 0.47316 | 0.47316 | 0.0 | 1.40 Other | | 0.022 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8040 ave 8040 max 8040 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: 557916 ave 557916 max 557916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557916 Ave neighs/atom = 139.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.388405674458, Press = 0.20574597821929 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -13136.52 -13136.52 -13288.582 -13288.582 294.17327 294.17327 67190.98 67190.98 -432.1552 -432.1552 160000 -13140.347 -13140.347 -13290.089 -13290.089 289.68626 289.68626 67198.927 67198.927 -594.79016 -594.79016 Loop time of 35.4735 on 1 procs for 1000 steps with 4000 atoms Performance: 2.436 ns/day, 9.854 hours/ns, 28.190 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.709 | 34.709 | 34.709 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14695 | 0.14695 | 0.14695 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.55528 | 0.55528 | 0.55528 | 0.0 | 1.57 Other | | 0.06234 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 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: 557754 ave 557754 max 557754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557754 Ave neighs/atom = 139.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.39763457709, Press = 0.20953522839637 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -13140.347 -13140.347 -13290.089 -13290.089 289.68626 289.68626 67198.927 67198.927 -594.79016 -594.79016 161000 -13135.163 -13135.163 -13287.131 -13287.131 293.99334 293.99334 67247.238 67247.238 -1016.8446 -1016.8446 Loop time of 34.9504 on 1 procs for 1000 steps with 4000 atoms Performance: 2.472 ns/day, 9.708 hours/ns, 28.612 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.279 | 34.279 | 34.279 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17386 | 0.17386 | 0.17386 | 0.0 | 0.50 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.45572 | 0.45572 | 0.45572 | 0.0 | 1.30 Other | | 0.04218 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 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: 557888 ave 557888 max 557888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557888 Ave neighs/atom = 139.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.39040562505, Press = 0.103268355046669 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -13135.163 -13135.163 -13287.131 -13287.131 293.99334 293.99334 67247.238 67247.238 -1016.8446 -1016.8446 162000 -13137.162 -13137.162 -13288.002 -13288.002 291.81026 291.81026 67238.752 67238.752 -971.00536 -971.00536 Loop time of 33.6835 on 1 procs for 1000 steps with 4000 atoms Performance: 2.565 ns/day, 9.357 hours/ns, 29.688 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.123 | 33.123 | 33.123 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11341 | 0.11341 | 0.11341 | 0.0 | 0.34 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.38435 | 0.38435 | 0.38435 | 0.0 | 1.14 Other | | 0.0623 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8033 ave 8033 max 8033 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: 557692 ave 557692 max 557692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557692 Ave neighs/atom = 139.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.387590803648, Press = 0.0234714975060088 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -13137.162 -13137.162 -13288.002 -13288.002 291.81026 291.81026 67238.752 67238.752 -971.00536 -971.00536 163000 -13137.362 -13137.362 -13287.058 -13287.058 289.59758 289.59758 67193.947 67193.947 -403.6649 -403.6649 Loop time of 32.6007 on 1 procs for 1000 steps with 4000 atoms Performance: 2.650 ns/day, 9.056 hours/ns, 30.674 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.028 | 32.028 | 32.028 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09444 | 0.09444 | 0.09444 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39555 | 0.39555 | 0.39555 | 0.0 | 1.21 Other | | 0.08222 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8041 ave 8041 max 8041 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: 557840 ave 557840 max 557840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557840 Ave neighs/atom = 139.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.383772268281, Press = 0.0395788410089897 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -13137.362 -13137.362 -13287.058 -13287.058 289.59758 289.59758 67193.947 67193.947 -403.6649 -403.6649 164000 -13134.368 -13134.368 -13287.619 -13287.619 296.47388 296.47388 67155.594 67155.594 124.02304 124.02304 Loop time of 32.591 on 1 procs for 1000 steps with 4000 atoms Performance: 2.651 ns/day, 9.053 hours/ns, 30.683 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.94 | 31.94 | 31.94 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11413 | 0.11413 | 0.11413 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.47469 | 0.47469 | 0.47469 | 0.0 | 1.46 Other | | 0.06244 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8035 ave 8035 max 8035 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: 557832 ave 557832 max 557832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557832 Ave neighs/atom = 139.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.384496610112, Press = 0.0894788430118956 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -13134.368 -13134.368 -13287.619 -13287.619 296.47388 296.47388 67155.594 67155.594 124.02304 124.02304 165000 -13141.709 -13141.709 -13292.617 -13292.617 291.94137 291.94137 67152.032 67152.032 -134.67845 -134.67845 Loop time of 30.936 on 1 procs for 1000 steps with 4000 atoms Performance: 2.793 ns/day, 8.593 hours/ns, 32.325 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 | 30.325 | 30.325 | 30.325 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13512 | 0.13512 | 0.13512 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43361 | 0.43361 | 0.43361 | 0.0 | 1.40 Other | | 0.04218 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8074 ave 8074 max 8074 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: 557896 ave 557896 max 557896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557896 Ave neighs/atom = 139.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.376664411081, Press = 0.17029235589985 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -13141.709 -13141.709 -13292.617 -13292.617 291.94137 291.94137 67152.032 67152.032 -134.67845 -134.67845 166000 -13136.812 -13136.812 -13288.547 -13288.547 293.54092 293.54092 67151.252 67151.252 -26.822497 -26.822497 Loop time of 31.3331 on 1 procs for 1000 steps with 4000 atoms Performance: 2.757 ns/day, 8.704 hours/ns, 31.915 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.803 | 30.803 | 30.803 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13401 | 0.13401 | 0.13401 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3538 | 0.3538 | 0.3538 | 0.0 | 1.13 Other | | 0.04226 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8071 ave 8071 max 8071 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: 557900 ave 557900 max 557900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557900 Ave neighs/atom = 139.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.369042962009, Press = 0.114424495665673 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -13136.812 -13136.812 -13288.547 -13288.547 293.54092 293.54092 67151.252 67151.252 -26.822497 -26.822497 167000 -13138.985 -13138.985 -13288.768 -13288.768 289.76687 289.76687 67129.582 67129.582 271.0957 271.0957 Loop time of 29.2481 on 1 procs for 1000 steps with 4000 atoms Performance: 2.954 ns/day, 8.124 hours/ns, 34.190 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.626 | 28.626 | 28.626 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18449 | 0.18449 | 0.18449 | 0.0 | 0.63 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41502 | 0.41502 | 0.41502 | 0.0 | 1.42 Other | | 0.02214 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8056 ave 8056 max 8056 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: 557862 ave 557862 max 557862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557862 Ave neighs/atom = 139.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.363954115899, Press = 0.120360929799817 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -13138.985 -13138.985 -13288.768 -13288.768 289.76687 289.76687 67129.582 67129.582 271.0957 271.0957 168000 -13137.616 -13137.616 -13287.17 -13287.17 289.32264 289.32264 67101.137 67101.137 683.75976 683.75976 Loop time of 30.2898 on 1 procs for 1000 steps with 4000 atoms Performance: 2.852 ns/day, 8.414 hours/ns, 33.014 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.66 | 29.66 | 29.66 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073722 | 0.073722 | 0.073722 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.51359 | 0.51359 | 0.51359 | 0.0 | 1.70 Other | | 0.0423 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 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: 558052 ave 558052 max 558052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558052 Ave neighs/atom = 139.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.363822267574, Press = 0.0440028866135288 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -13137.616 -13137.616 -13287.17 -13287.17 289.32264 289.32264 67101.137 67101.137 683.75976 683.75976 169000 -13130.759 -13130.759 -13287.577 -13287.577 303.37478 303.37478 67103.837 67103.837 744.61327 744.61327 Loop time of 29.3854 on 1 procs for 1000 steps with 4000 atoms Performance: 2.940 ns/day, 8.163 hours/ns, 34.031 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.843 | 28.843 | 28.843 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093586 | 0.093586 | 0.093586 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40611 | 0.40611 | 0.40611 | 0.0 | 1.38 Other | | 0.0424 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8042 ave 8042 max 8042 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: 557894 ave 557894 max 557894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557894 Ave neighs/atom = 139.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.371052621281, Press = 0.0429832327675306 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -13130.759 -13130.759 -13287.577 -13287.577 303.37478 303.37478 67103.837 67103.837 744.61327 744.61327 170000 -13139.807 -13139.807 -13289.052 -13289.052 288.72433 288.72433 67065.342 67065.342 943.16231 943.16231 Loop time of 29.5687 on 1 procs for 1000 steps with 4000 atoms Performance: 2.922 ns/day, 8.214 hours/ns, 33.820 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.009 | 29.009 | 29.009 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13391 | 0.13391 | 0.13391 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40405 | 0.40405 | 0.40405 | 0.0 | 1.37 Other | | 0.02211 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8069 ave 8069 max 8069 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: 558026 ave 558026 max 558026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558026 Ave neighs/atom = 139.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.374711860009, Press = 0.133293535123071 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -13139.807 -13139.807 -13289.052 -13289.052 288.72433 288.72433 67065.342 67065.342 943.16231 943.16231 171000 -13132.202 -13132.202 -13284.427 -13284.427 294.4896 294.4896 67072.442 67072.442 1307.7104 1307.7104 Loop time of 27.5235 on 1 procs for 1000 steps with 4000 atoms Performance: 3.139 ns/day, 7.645 hours/ns, 36.333 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.024 | 27.024 | 27.024 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093375 | 0.093375 | 0.093375 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38422 | 0.38422 | 0.38422 | 0.0 | 1.40 Other | | 0.02207 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8049 ave 8049 max 8049 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: 558052 ave 558052 max 558052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558052 Ave neighs/atom = 139.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.382984023413, Press = 0.230432459824655 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -13132.202 -13132.202 -13284.427 -13284.427 294.4896 294.4896 67072.442 67072.442 1307.7104 1307.7104 172000 -13139.996 -13139.996 -13292.291 -13292.291 294.62433 294.62433 67033.383 67033.383 1292.248 1292.248 Loop time of 27.9403 on 1 procs for 1000 steps with 4000 atoms Performance: 3.092 ns/day, 7.761 hours/ns, 35.791 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.355 | 27.355 | 27.355 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15375 | 0.15375 | 0.15375 | 0.0 | 0.55 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40948 | 0.40948 | 0.40948 | 0.0 | 1.47 Other | | 0.02221 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8037 ave 8037 max 8037 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: 558048 ave 558048 max 558048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558048 Ave neighs/atom = 139.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.390502233987, Press = 0.347044409205764 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -13139.996 -13139.996 -13292.291 -13292.291 294.62433 294.62433 67033.383 67033.383 1292.248 1292.248 173000 -13135.856 -13135.856 -13288.901 -13288.901 296.07652 296.07652 67086.406 67086.406 852.05015 852.05015 Loop time of 25.5902 on 1 procs for 1000 steps with 4000 atoms Performance: 3.376 ns/day, 7.108 hours/ns, 39.077 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.126 | 25.126 | 25.126 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093616 | 0.093616 | 0.093616 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34928 | 0.34928 | 0.34928 | 0.0 | 1.36 Other | | 0.02176 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8075 ave 8075 max 8075 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: 558124 ave 558124 max 558124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558124 Ave neighs/atom = 139.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.39105257296, Press = 0.41677018202786 Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -13135.856 -13135.856 -13288.901 -13288.901 296.07652 296.07652 67086.406 67086.406 852.05015 852.05015 174000 -13136.68 -13136.68 -13289.304 -13289.304 295.26145 295.26145 67136.581 67136.581 159.82753 159.82753 Loop time of 26.1905 on 1 procs for 1000 steps with 4000 atoms Performance: 3.299 ns/day, 7.275 hours/ns, 38.182 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.63 | 25.63 | 25.63 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093822 | 0.093822 | 0.093822 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36466 | 0.36466 | 0.36466 | 0.0 | 1.39 Other | | 0.1024 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8062 ave 8062 max 8062 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: 558132 ave 558132 max 558132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558132 Ave neighs/atom = 139.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.378962526791, Press = 0.275464801406681 Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -13136.68 -13136.68 -13289.304 -13289.304 295.26145 295.26145 67136.581 67136.581 159.82753 159.82753 175000 -13140.653 -13140.653 -13290.473 -13290.473 289.83782 289.83782 67107.895 67107.895 317.18381 317.18381 Loop time of 26.8462 on 1 procs for 1000 steps with 4000 atoms Performance: 3.218 ns/day, 7.457 hours/ns, 37.249 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 | 26.195 | 26.195 | 26.195 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073708 | 0.073708 | 0.073708 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.51502 | 0.51502 | 0.51502 | 0.0 | 1.92 Other | | 0.06229 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8064 ave 8064 max 8064 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: 557858 ave 557858 max 557858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557858 Ave neighs/atom = 139.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.370368614257, Press = 0.294924711682507 Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -13140.653 -13140.653 -13290.473 -13290.473 289.83782 289.83782 67107.895 67107.895 317.18381 317.18381 176000 -13137.162 -13137.162 -13287.944 -13287.944 291.69874 291.69874 67140.27 67140.27 126.85886 126.85886 Loop time of 25.7419 on 1 procs for 1000 steps with 4000 atoms Performance: 3.356 ns/day, 7.151 hours/ns, 38.847 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 | 25.171 | 25.171 | 25.171 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25376 | 0.25376 | 0.25376 | 0.0 | 0.99 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29499 | 0.29499 | 0.29499 | 0.0 | 1.15 Other | | 0.02237 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8059 ave 8059 max 8059 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: 558170 ave 558170 max 558170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558170 Ave neighs/atom = 139.542 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.37064178296, Press = 0.332852628861312 Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -13137.162 -13137.162 -13287.944 -13287.944 291.69874 291.69874 67140.27 67140.27 126.85886 126.85886 177000 -13141.112 -13141.112 -13291.974 -13291.974 291.85331 291.85331 67169.845 67169.845 -495.22743 -495.22743 Loop time of 23.2701 on 1 procs for 1000 steps with 4000 atoms Performance: 3.713 ns/day, 6.464 hours/ns, 42.974 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.74 | 22.74 | 22.74 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13377 | 0.13377 | 0.13377 | 0.0 | 0.57 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35407 | 0.35407 | 0.35407 | 0.0 | 1.52 Other | | 0.04211 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 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: 557946 ave 557946 max 557946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557946 Ave neighs/atom = 139.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.357826012856, Press = 0.452077389689993 Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -13141.112 -13141.112 -13291.974 -13291.974 291.85331 291.85331 67169.845 67169.845 -495.22743 -495.22743 178000 -13138.287 -13138.287 -13289.029 -13289.029 291.6202 291.6202 67244.286 67244.286 -1166.1447 -1166.1447 Loop time of 27.1416 on 1 procs for 1000 steps with 4000 atoms Performance: 3.183 ns/day, 7.539 hours/ns, 36.844 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.701 | 26.701 | 26.701 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073415 | 0.073415 | 0.073415 | 0.0 | 0.27 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.29534 | 0.29534 | 0.29534 | 0.0 | 1.09 Other | | 0.07205 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8039 ave 8039 max 8039 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: 557924 ave 557924 max 557924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557924 Ave neighs/atom = 139.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.355227069084, Press = 0.432370467654473 Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -13138.287 -13138.287 -13289.029 -13289.029 291.6202 291.6202 67244.286 67244.286 -1166.1447 -1166.1447 179000 -13133.183 -13133.183 -13287.403 -13287.403 298.35014 298.35014 67229.589 67229.589 -870.30878 -870.30878 Loop time of 28.3235 on 1 procs for 1000 steps with 4000 atoms Performance: 3.050 ns/day, 7.868 hours/ns, 35.306 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.603 | 27.603 | 27.603 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19262 | 0.19262 | 0.19262 | 0.0 | 0.68 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46597 | 0.46597 | 0.46597 | 0.0 | 1.65 Other | | 0.06172 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8047 ave 8047 max 8047 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: 557616 ave 557616 max 557616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557616 Ave neighs/atom = 139.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.354270383045, Press = 0.252734178362781 Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -13133.183 -13133.183 -13287.403 -13287.403 298.35014 298.35014 67229.589 67229.589 -870.30878 -870.30878 180000 -13138.218 -13138.218 -13288.312 -13288.312 290.36647 290.36647 67200.091 67200.091 -636.01657 -636.01657 Loop time of 32.4388 on 1 procs for 1000 steps with 4000 atoms Performance: 2.663 ns/day, 9.011 hours/ns, 30.827 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.759 | 31.759 | 31.759 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1435 | 0.1435 | 0.1435 | 0.0 | 0.44 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.47448 | 0.47448 | 0.47448 | 0.0 | 1.46 Other | | 0.06213 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8050 ave 8050 max 8050 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: 557720 ave 557720 max 557720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557720 Ave neighs/atom = 139.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.366177152413, Press = 0.118293117243597 Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -13138.218 -13138.218 -13288.312 -13288.312 290.36647 290.36647 67200.091 67200.091 -636.01657 -636.01657 181000 -13134.818 -13134.818 -13287.564 -13287.564 295.4984 295.4984 67202.932 67202.932 -545.90697 -545.90697 Loop time of 33.0047 on 1 procs for 1000 steps with 4000 atoms Performance: 2.618 ns/day, 9.168 hours/ns, 30.299 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.369 | 32.369 | 32.369 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12278 | 0.12278 | 0.12278 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43112 | 0.43112 | 0.43112 | 0.0 | 1.31 Other | | 0.08173 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8036 ave 8036 max 8036 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: 557644 ave 557644 max 557644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557644 Ave neighs/atom = 139.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.369757531481, Press = 0.0756608074191522 Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -13134.818 -13134.818 -13287.564 -13287.564 295.4984 295.4984 67202.932 67202.932 -545.90697 -545.90697 182000 -13138.59 -13138.59 -13287.534 -13287.534 288.1416 288.1416 67184.871 67184.871 -376.2361 -376.2361 Loop time of 33.1714 on 1 procs for 1000 steps with 4000 atoms Performance: 2.605 ns/day, 9.214 hours/ns, 30.146 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.504 | 32.504 | 32.504 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092938 | 0.092938 | 0.092938 | 0.0 | 0.28 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.5527 | 0.5527 | 0.5527 | 0.0 | 1.67 Other | | 0.02198 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8023 ave 8023 max 8023 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: 557740 ave 557740 max 557740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557740 Ave neighs/atom = 139.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.376618984159, Press = -0.0137723101510756 Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -13138.59 -13138.59 -13287.534 -13287.534 288.1416 288.1416 67184.871 67184.871 -376.2361 -376.2361 183000 -13136.997 -13136.997 -13286.413 -13286.413 289.05573 289.05573 67159.752 67159.752 21.640719 21.640719 Loop time of 32.0272 on 1 procs for 1000 steps with 4000 atoms Performance: 2.698 ns/day, 8.896 hours/ns, 31.223 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.405 | 31.405 | 31.405 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19382 | 0.19382 | 0.19382 | 0.0 | 0.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40602 | 0.40602 | 0.40602 | 0.0 | 1.27 Other | | 0.02208 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8072 ave 8072 max 8072 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: 557778 ave 557778 max 557778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557778 Ave neighs/atom = 139.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.372490645817, Press = -0.165675843110301 Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -13136.997 -13136.997 -13286.413 -13286.413 289.05573 289.05573 67159.752 67159.752 21.640719 21.640719 184000 -13133.95 -13133.95 -13285.317 -13285.317 292.82881 292.82881 67133.733 67133.733 383.8982 383.8982 Loop time of 32.3418 on 1 procs for 1000 steps with 4000 atoms Performance: 2.671 ns/day, 8.984 hours/ns, 30.920 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.626 | 31.626 | 31.626 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15331 | 0.15331 | 0.15331 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52036 | 0.52036 | 0.52036 | 0.0 | 1.61 Other | | 0.04184 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8024 ave 8024 max 8024 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: 557832 ave 557832 max 557832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557832 Ave neighs/atom = 139.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.373070103514, Press = -0.0400463031318275 Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -13133.95 -13133.95 -13285.317 -13285.317 292.82881 292.82881 67133.733 67133.733 383.8982 383.8982 185000 -13134.384 -13134.384 -13287.607 -13287.607 296.41918 296.41918 67097.673 67097.673 688.92024 688.92024 Loop time of 32.0915 on 1 procs for 1000 steps with 4000 atoms Performance: 2.692 ns/day, 8.914 hours/ns, 31.161 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 | 31.463 | 31.463 | 31.463 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11327 | 0.11327 | 0.11327 | 0.0 | 0.35 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.47313 | 0.47313 | 0.47313 | 0.0 | 1.47 Other | | 0.04185 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8038 ave 8038 max 8038 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: 558022 ave 558022 max 558022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558022 Ave neighs/atom = 139.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.370982745177, Press = 0.102253965787175 Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -13134.384 -13134.384 -13287.607 -13287.607 296.41918 296.41918 67097.673 67097.673 688.92024 688.92024 186000 -13137.261 -13137.261 -13289.897 -13289.897 295.28427 295.28427 67076.699 67076.699 943.00141 943.00141 Loop time of 31.2967 on 1 procs for 1000 steps with 4000 atoms Performance: 2.761 ns/day, 8.694 hours/ns, 31.952 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 | 30.657 | 30.657 | 30.657 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.164 | 0.164 | 0.164 | 0.0 | 0.52 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41347 | 0.41347 | 0.41347 | 0.0 | 1.32 Other | | 0.06201 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8097 ave 8097 max 8097 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: 557958 ave 557958 max 557958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557958 Ave neighs/atom = 139.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.379314511741, Press = 0.126576479737806 Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -13137.261 -13137.261 -13289.897 -13289.897 295.28427 295.28427 67076.699 67076.699 943.00141 943.00141 187000 -13139.706 -13139.706 -13291.457 -13291.457 293.57276 293.57276 67061.985 67061.985 816.15191 816.15191 Loop time of 30.1745 on 1 procs for 1000 steps with 4000 atoms Performance: 2.863 ns/day, 8.382 hours/ns, 33.141 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.533 | 29.533 | 29.533 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20036 | 0.20036 | 0.20036 | 0.0 | 0.66 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.35789 | 0.35789 | 0.35789 | 0.0 | 1.19 Other | | 0.08283 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8082 ave 8082 max 8082 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: 558066 ave 558066 max 558066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558066 Ave neighs/atom = 139.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.385672354306, Press = 0.16740214506818 Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -13139.706 -13139.706 -13291.457 -13291.457 293.57276 293.57276 67061.985 67061.985 816.15191 816.15191 188000 -13134.842 -13134.842 -13288.92 -13288.92 298.07473 298.07473 67096.335 67096.335 733.1402 733.1402 Loop time of 31.9163 on 1 procs for 1000 steps with 4000 atoms Performance: 2.707 ns/day, 8.866 hours/ns, 31.332 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.219 | 31.219 | 31.219 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11321 | 0.11321 | 0.11321 | 0.0 | 0.35 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.50212 | 0.50212 | 0.50212 | 0.0 | 1.57 Other | | 0.08198 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8069 ave 8069 max 8069 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: 558084 ave 558084 max 558084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558084 Ave neighs/atom = 139.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.394702422803, Press = 0.224208109088508 Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -13134.842 -13134.842 -13288.92 -13288.92 298.07473 298.07473 67096.335 67096.335 733.1402 733.1402 189000 -13135.272 -13135.272 -13290.782 -13290.782 300.84507 300.84507 67143.704 67143.704 113.93385 113.93385 Loop time of 31.6423 on 1 procs for 1000 steps with 4000 atoms Performance: 2.731 ns/day, 8.790 hours/ns, 31.603 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.994 | 30.994 | 30.994 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17371 | 0.17371 | 0.17371 | 0.0 | 0.55 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43236 | 0.43236 | 0.43236 | 0.0 | 1.37 Other | | 0.04177 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8051 ave 8051 max 8051 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: 558034 ave 558034 max 558034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558034 Ave neighs/atom = 139.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.398732679344, Press = 0.217807695346564 Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -13135.272 -13135.272 -13290.782 -13290.782 300.84507 300.84507 67143.704 67143.704 113.93385 113.93385 190000 -13142.462 -13142.462 -13291.169 -13291.169 287.68303 287.68303 67132.507 67132.507 -0.60808379 -0.60808379 Loop time of 32.2271 on 1 procs for 1000 steps with 4000 atoms Performance: 2.681 ns/day, 8.952 hours/ns, 31.030 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.719 | 31.719 | 31.719 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073164 | 0.073164 | 0.073164 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37273 | 0.37273 | 0.37273 | 0.0 | 1.16 Other | | 0.06226 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8103 ave 8103 max 8103 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: 557830 ave 557830 max 557830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557830 Ave neighs/atom = 139.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.392172807167, Press = 0.171391678210553 Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -13142.462 -13142.462 -13291.169 -13291.169 287.68303 287.68303 67132.507 67132.507 -0.60808379 -0.60808379 191000 -13138.904 -13138.904 -13289.856 -13289.856 292.02806 292.02806 67161.666 67161.666 -204.56978 -204.56978 Loop time of 32.0503 on 1 procs for 1000 steps with 4000 atoms Performance: 2.696 ns/day, 8.903 hours/ns, 31.201 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.423 | 31.423 | 31.423 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21283 | 0.21283 | 0.21283 | 0.0 | 0.66 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37278 | 0.37278 | 0.37278 | 0.0 | 1.16 Other | | 0.04189 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8084 ave 8084 max 8084 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: 557896 ave 557896 max 557896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557896 Ave neighs/atom = 139.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.391489504193, Press = 0.156343729033115 Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -13138.904 -13138.904 -13289.856 -13289.856 292.02806 292.02806 67161.666 67161.666 -204.56978 -204.56978 192000 -13139.183 -13139.183 -13291.067 -13291.067 293.83057 293.83057 67198.86 67198.86 -617.66655 -617.66655 Loop time of 32.6373 on 1 procs for 1000 steps with 4000 atoms Performance: 2.647 ns/day, 9.066 hours/ns, 30.640 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.883 | 31.883 | 31.883 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13398 | 0.13398 | 0.13398 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.53317 | 0.53317 | 0.53317 | 0.0 | 1.63 Other | | 0.08664 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8054 ave 8054 max 8054 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: 557840 ave 557840 max 557840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557840 Ave neighs/atom = 139.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.393021162616, Press = 0.103364295529611 Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -13139.183 -13139.183 -13291.067 -13291.067 293.83057 293.83057 67198.86 67198.86 -617.66655 -617.66655 193000 -13140.431 -13140.431 -13290.77 -13290.77 290.84251 290.84251 67192.573 67192.573 -595.30206 -595.30206 Loop time of 30.662 on 1 procs for 1000 steps with 4000 atoms Performance: 2.818 ns/day, 8.517 hours/ns, 32.614 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.121 | 30.121 | 30.121 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093726 | 0.093726 | 0.093726 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38479 | 0.38479 | 0.38479 | 0.0 | 1.25 Other | | 0.06244 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8019 ave 8019 max 8019 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: 557794 ave 557794 max 557794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557794 Ave neighs/atom = 139.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.391149035861, Press = -0.0178436267181328 Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -13140.431 -13140.431 -13290.77 -13290.77 290.84251 290.84251 67192.573 67192.573 -595.30206 -595.30206 194000 -13136.713 -13136.713 -13288.273 -13288.273 293.20412 293.20412 67175.179 67175.179 -258.56978 -258.56978 Loop time of 28.2655 on 1 procs for 1000 steps with 4000 atoms Performance: 3.057 ns/day, 7.852 hours/ns, 35.379 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.819 | 27.819 | 27.819 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14301 | 0.14301 | 0.14301 | 0.0 | 0.51 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.28185 | 0.28185 | 0.28185 | 0.0 | 1.00 Other | | 0.02202 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8064 ave 8064 max 8064 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: 557786 ave 557786 max 557786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557786 Ave neighs/atom = 139.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.379847884421, Press = -0.0834443349214793 Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -13136.713 -13136.713 -13288.273 -13288.273 293.20412 293.20412 67175.179 67175.179 -258.56978 -258.56978 195000 -13142.789 -13142.789 -13292.368 -13292.368 289.37056 289.37056 67131.777 67131.777 23.480158 23.480158 Loop time of 27.2042 on 1 procs for 1000 steps with 4000 atoms Performance: 3.176 ns/day, 7.557 hours/ns, 36.759 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.613 | 26.613 | 26.613 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075835 | 0.075835 | 0.075835 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4133 | 0.4133 | 0.4133 | 0.0 | 1.52 Other | | 0.1022 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8016 ave 8016 max 8016 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: 557868 ave 557868 max 557868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557868 Ave neighs/atom = 139.467 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.374634601719, Press = 0.017097473028172 Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -13142.789 -13142.789 -13292.368 -13292.368 289.37056 289.37056 67131.777 67131.777 23.480158 23.480158 196000 -13135.531 -13135.531 -13286.566 -13286.566 292.18607 292.18607 67122.364 67122.364 469.88214 469.88214 Loop time of 27.9517 on 1 procs for 1000 steps with 4000 atoms Performance: 3.091 ns/day, 7.764 hours/ns, 35.776 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 | 27.313 | 27.313 | 27.313 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13339 | 0.13339 | 0.13339 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43275 | 0.43275 | 0.43275 | 0.0 | 1.55 Other | | 0.0721 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8034 ave 8034 max 8034 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: 557894 ave 557894 max 557894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557894 Ave neighs/atom = 139.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.363493551735, Press = 0.138547285590877 Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -13135.531 -13135.531 -13286.566 -13286.566 292.18607 292.18607 67122.364 67122.364 469.88214 469.88214 197000 -13138.931 -13138.931 -13289.241 -13289.241 290.78458 290.78458 67095.034 67095.034 626.20805 626.20805 Loop time of 26.6781 on 1 procs for 1000 steps with 4000 atoms Performance: 3.239 ns/day, 7.411 hours/ns, 37.484 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.182 | 26.182 | 26.182 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09364 | 0.09364 | 0.09364 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36065 | 0.36065 | 0.36065 | 0.0 | 1.35 Other | | 0.04202 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8095 ave 8095 max 8095 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: 558008 ave 558008 max 558008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558008 Ave neighs/atom = 139.502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.357699029605, Press = 0.144158578520946 Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -13138.931 -13138.931 -13289.241 -13289.241 290.78458 290.78458 67095.034 67095.034 626.20805 626.20805 198000 -13134.737 -13134.737 -13285.08 -13285.08 290.84837 290.84837 67102.083 67102.083 729.42297 729.42297 Loop time of 25.7496 on 1 procs for 1000 steps with 4000 atoms Performance: 3.355 ns/day, 7.153 hours/ns, 38.835 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.28 | 25.28 | 25.28 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093105 | 0.093105 | 0.093105 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33451 | 0.33451 | 0.33451 | 0.0 | 1.30 Other | | 0.0421 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8044 ave 8044 max 8044 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: 558000 ave 558000 max 558000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558000 Ave neighs/atom = 139.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.355558565102, Press = 0.231955784053214 Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -13134.737 -13134.737 -13285.08 -13285.08 290.84837 290.84837 67102.083 67102.083 729.42297 729.42297 199000 -13139.883 -13139.883 -13291.284 -13291.284 292.89633 292.89633 67049.257 67049.257 1100.9459 1100.9459 Loop time of 28.8128 on 1 procs for 1000 steps with 4000 atoms Performance: 2.999 ns/day, 8.004 hours/ns, 34.707 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.296 | 28.296 | 28.296 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12339 | 0.12339 | 0.12339 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33097 | 0.33097 | 0.33097 | 0.0 | 1.15 Other | | 0.06257 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8062 ave 8062 max 8062 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: 558114 ave 558114 max 558114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558114 Ave neighs/atom = 139.529 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.349649206675, Press = 0.446587920062673 Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -13139.883 -13139.883 -13291.284 -13291.284 292.89633 292.89633 67049.257 67049.257 1100.9459 1100.9459 200000 -13134.331 -13134.331 -13286.621 -13286.621 294.61525 294.61525 67134.066 67134.066 342.17362 342.17362 Loop time of 30.6664 on 1 procs for 1000 steps with 4000 atoms Performance: 2.817 ns/day, 8.518 hours/ns, 32.609 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 | 29.994 | 29.994 | 29.994 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11389 | 0.11389 | 0.11389 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.49651 | 0.49651 | 0.49651 | 0.0 | 1.62 Other | | 0.06186 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8065 ave 8065 max 8065 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: 558070 ave 558070 max 558070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558070 Ave neighs/atom = 139.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.340559800988, Press = 0.362964279605653 Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -13134.331 -13134.331 -13286.621 -13286.621 294.61525 294.61525 67134.066 67134.066 342.17362 342.17362 201000 -13140.911 -13140.911 -13291.434 -13291.434 291.19662 291.19662 67136.631 67136.631 30.069923 30.069923 Loop time of 31.2433 on 1 procs for 1000 steps with 4000 atoms Performance: 2.765 ns/day, 8.679 hours/ns, 32.007 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 | 30.625 | 30.625 | 30.625 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15345 | 0.15345 | 0.15345 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37298 | 0.37298 | 0.37298 | 0.0 | 1.19 Other | | 0.09224 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8050 ave 8050 max 8050 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: 558026 ave 558026 max 558026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558026 Ave neighs/atom = 139.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.335371179461, Press = 0.261759178404745 Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -13140.911 -13140.911 -13291.434 -13291.434 291.19662 291.19662 67136.631 67136.631 30.069923 30.069923 202000 -13137.911 -13137.911 -13290.628 -13290.628 295.44216 295.44216 67181.971 67181.971 -379.69169 -379.69169 Loop time of 30.0959 on 1 procs for 1000 steps with 4000 atoms Performance: 2.871 ns/day, 8.360 hours/ns, 33.227 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.456 | 29.456 | 29.456 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12394 | 0.12394 | 0.12394 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45397 | 0.45397 | 0.45397 | 0.0 | 1.51 Other | | 0.06232 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8026 ave 8026 max 8026 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: 557840 ave 557840 max 557840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557840 Ave neighs/atom = 139.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.335671740595, Press = 0.249040138771598 Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -13137.911 -13137.911 -13290.628 -13290.628 295.44216 295.44216 67181.971 67181.971 -379.69169 -379.69169 203000 -13135.257 -13135.257 -13288.425 -13288.425 296.31254 296.31254 67198.886 67198.886 -534.31371 -534.31371 Loop time of 27.7299 on 1 procs for 1000 steps with 4000 atoms Performance: 3.116 ns/day, 7.703 hours/ns, 36.062 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.201 | 27.201 | 27.201 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13418 | 0.13418 | 0.13418 | 0.0 | 0.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35261 | 0.35261 | 0.35261 | 0.0 | 1.27 Other | | 0.0423 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8054 ave 8054 max 8054 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: 557662 ave 557662 max 557662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557662 Ave neighs/atom = 139.416 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.333721077123, Press = 0.218733612879642 Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -13135.257 -13135.257 -13288.425 -13288.425 296.31254 296.31254 67198.886 67198.886 -534.31371 -534.31371 204000 -13139.956 -13139.956 -13288.038 -13288.038 286.47476 286.47476 67273.926 67273.926 -1428.2984 -1428.2984 Loop time of 26.9302 on 1 procs for 1000 steps with 4000 atoms Performance: 3.208 ns/day, 7.481 hours/ns, 37.133 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.218 | 26.218 | 26.218 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0944 | 0.0944 | 0.0944 | 0.0 | 0.35 Output | 0.020098 | 0.020098 | 0.020098 | 0.0 | 0.07 Modify | 0.53546 | 0.53546 | 0.53546 | 0.0 | 1.99 Other | | 0.06238 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8045 ave 8045 max 8045 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: 557724 ave 557724 max 557724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557724 Ave neighs/atom = 139.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.333616130585, Press = 0.305951304350061 Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -13139.956 -13139.956 -13288.038 -13288.038 286.47476 286.47476 67273.926 67273.926 -1428.2984 -1428.2984 205000 -13134.024 -13134.024 -13285.013 -13285.013 292.09936 292.09936 67283.982 67283.982 -1444.304 -1444.304 Loop time of 26.534 on 1 procs for 1000 steps with 4000 atoms Performance: 3.256 ns/day, 7.371 hours/ns, 37.688 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.082 | 26.082 | 26.082 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094525 | 0.094525 | 0.094525 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33509 | 0.33509 | 0.33509 | 0.0 | 1.26 Other | | 0.02242 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8023 ave 8023 max 8023 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: 557526 ave 557526 max 557526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557526 Ave neighs/atom = 139.381 Neighbor list builds = 0 Dangerous builds = 0 67151.7509982374 LAMMPS calculation completed