LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.446508 40.446508 40.446508) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 66167.2528701086 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13298.806 -13298.806 -13440 -13440 273.15 273.15 66167.253 66167.253 2279.2357 2279.2357 1000 -13142.643 -13142.643 -13293.567 -13293.567 291.97237 291.97237 67223.723 67223.723 796.51666 796.51666 Loop time of 107.755 on 1 procs for 1000 steps with 4000 atoms Performance: 0.802 ns/day, 29.932 hours/ns, 9.280 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.44 | 107.44 | 107.44 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05884 | 0.05884 | 0.05884 | 0.0 | 0.05 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.24199 | 0.24199 | 0.24199 | 0.0 | 0.22 Other | | 0.01849 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13142.643 -13142.643 -13293.567 -13293.567 291.97237 291.97237 67223.723 67223.723 796.51666 796.51666 2000 -13158.024 -13158.024 -13294.654 -13294.654 264.3213 264.3213 67217.302 67217.302 548.5469 548.5469 Loop time of 106.271 on 1 procs for 1000 steps with 4000 atoms Performance: 0.813 ns/day, 29.520 hours/ns, 9.410 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 | 105.99 | 105.99 | 105.99 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038361 | 0.038361 | 0.038361 | 0.0 | 0.04 Output | 4.78e-05 | 4.78e-05 | 4.78e-05 | 0.0 | 0.00 Modify | 0.22814 | 0.22814 | 0.22814 | 0.0 | 0.21 Other | | 0.01866 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323510.0 ave 323510 max 323510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323510 Ave neighs/atom = 80.877500 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13158.024 -13158.024 -13294.654 -13294.654 264.3213 264.3213 67217.302 67217.302 548.5469 548.5469 3000 -13148.569 -13148.569 -13286.727 -13286.727 267.27541 267.27541 67264.825 67264.825 485.79871 485.79871 Loop time of 102.766 on 1 procs for 1000 steps with 4000 atoms Performance: 0.841 ns/day, 28.546 hours/ns, 9.731 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.43 | 102.43 | 102.43 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11355 | 0.11355 | 0.11355 | 0.0 | 0.11 Output | 4.74e-05 | 4.74e-05 | 4.74e-05 | 0.0 | 0.00 Modify | 0.17768 | 0.17768 | 0.17768 | 0.0 | 0.17 Other | | 0.04849 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323620.0 ave 323620 max 323620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323620 Ave neighs/atom = 80.905000 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13148.569 -13148.569 -13286.727 -13286.727 267.27541 267.27541 67264.825 67264.825 485.79871 485.79871 4000 -13155.15 -13155.15 -13294.921 -13294.921 270.39709 270.39709 67251.479 67251.479 124.87675 124.87675 Loop time of 105.777 on 1 procs for 1000 steps with 4000 atoms Performance: 0.817 ns/day, 29.382 hours/ns, 9.454 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.53 | 105.53 | 105.53 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038132 | 0.038132 | 0.038132 | 0.0 | 0.04 Output | 4.85e-05 | 4.85e-05 | 4.85e-05 | 0.0 | 0.00 Modify | 0.1859 | 0.1859 | 0.1859 | 0.0 | 0.18 Other | | 0.01854 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323480.0 ave 323480 max 323480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323480 Ave neighs/atom = 80.870000 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13155.15 -13155.15 -13294.921 -13294.921 270.39709 270.39709 67251.479 67251.479 124.87675 124.87675 5000 -13152.5 -13152.5 -13293.216 -13293.216 272.22618 272.22618 67249.256 67249.256 307.60016 307.60016 Loop time of 110.46 on 1 procs for 1000 steps with 4000 atoms Performance: 0.782 ns/day, 30.683 hours/ns, 9.053 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.18 | 110.18 | 110.18 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039465 | 0.039465 | 0.039465 | 0.0 | 0.04 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.21932 | 0.21932 | 0.21932 | 0.0 | 0.20 Other | | 0.01837 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323308.0 ave 323308 max 323308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323308 Ave neighs/atom = 80.827000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.980909931614, Press = 252.62108330982 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13152.5 -13152.5 -13293.216 -13293.216 272.22618 272.22618 67249.256 67249.256 307.60016 307.60016 6000 -13150.846 -13150.846 -13290.927 -13290.927 270.99449 270.99449 67245.185 67245.185 512.89628 512.89628 Loop time of 105.734 on 1 procs for 1000 steps with 4000 atoms Performance: 0.817 ns/day, 29.370 hours/ns, 9.458 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 | 105.43 | 105.43 | 105.43 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058441 | 0.058441 | 0.058441 | 0.0 | 0.06 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.22233 | 0.22233 | 0.22233 | 0.0 | 0.21 Other | | 0.01831 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323684.0 ave 323684 max 323684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323684 Ave neighs/atom = 80.921000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.680665166356, Press = 41.109362212751 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13150.846 -13150.846 -13290.927 -13290.927 270.99449 270.99449 67245.185 67245.185 512.89628 512.89628 7000 -13154.276 -13154.276 -13293.203 -13293.203 268.76433 268.76433 67254.082 67254.082 153.95151 153.95151 Loop time of 105.591 on 1 procs for 1000 steps with 4000 atoms Performance: 0.818 ns/day, 29.331 hours/ns, 9.471 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.31 | 105.31 | 105.31 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0377 | 0.0377 | 0.0377 | 0.0 | 0.04 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.20271 | 0.20271 | 0.20271 | 0.0 | 0.19 Other | | 0.03852 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323410.0 ave 323410 max 323410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323410 Ave neighs/atom = 80.852500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.170652872483, Press = 28.6957456772535 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13154.276 -13154.276 -13293.203 -13293.203 268.76433 268.76433 67254.082 67254.082 153.95151 153.95151 8000 -13151.428 -13151.428 -13294.172 -13294.172 276.14942 276.14942 67298.294 67298.294 -317.79722 -317.79722 Loop time of 106.811 on 1 procs for 1000 steps with 4000 atoms Performance: 0.809 ns/day, 29.670 hours/ns, 9.362 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.53 | 106.53 | 106.53 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037943 | 0.037943 | 0.037943 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.22277 | 0.22277 | 0.22277 | 0.0 | 0.21 Other | | 0.01819 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323348.0 ave 323348 max 323348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323348 Ave neighs/atom = 80.837000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.958619260602, Press = 13.7004190636073 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13151.428 -13151.428 -13294.172 -13294.172 276.14942 276.14942 67298.294 67298.294 -317.79722 -317.79722 9000 -13152.828 -13152.828 -13295.295 -13295.295 275.61251 275.61251 67288.272 67288.272 -256.96951 -256.96951 Loop time of 107.737 on 1 procs for 1000 steps with 4000 atoms Performance: 0.802 ns/day, 29.927 hours/ns, 9.282 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.43 | 107.43 | 107.43 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038593 | 0.038593 | 0.038593 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.22385 | 0.22385 | 0.22385 | 0.0 | 0.21 Other | | 0.0434 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323256.0 ave 323256 max 323256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323256 Ave neighs/atom = 80.814000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.779282379548, Press = 7.77809755471317 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13152.828 -13152.828 -13295.295 -13295.295 275.61251 275.61251 67288.272 67288.272 -256.96951 -256.96951 10000 -13149.107 -13149.107 -13290.709 -13290.709 273.93852 273.93852 67298.696 67298.696 -66.669171 -66.669171 Loop time of 106.829 on 1 procs for 1000 steps with 4000 atoms Performance: 0.809 ns/day, 29.675 hours/ns, 9.361 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.59 | 106.59 | 106.59 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03827 | 0.03827 | 0.03827 | 0.0 | 0.04 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.18246 | 0.18246 | 0.18246 | 0.0 | 0.17 Other | | 0.01805 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323260.0 ave 323260 max 323260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323260 Ave neighs/atom = 80.815000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.629787332694, Press = 3.62836503080034 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13149.107 -13149.107 -13290.709 -13290.709 273.93852 273.93852 67298.696 67298.696 -66.669171 -66.669171 11000 -13154.954 -13154.954 -13295.291 -13295.291 271.49109 271.49109 67277.595 67277.595 -236.46146 -236.46146 Loop time of 106.389 on 1 procs for 1000 steps with 4000 atoms Performance: 0.812 ns/day, 29.552 hours/ns, 9.399 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 | 106.11 | 106.11 | 106.11 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059808 | 0.059808 | 0.059808 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.20336 | 0.20336 | 0.20336 | 0.0 | 0.19 Other | | 0.01839 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323178.0 ave 323178 max 323178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323178 Ave neighs/atom = 80.794500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.737666727658, Press = 1.99806537387702 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13154.954 -13154.954 -13295.291 -13295.291 271.49109 271.49109 67277.595 67277.595 -236.46146 -236.46146 12000 -13150.595 -13150.595 -13292.457 -13292.457 274.44161 274.44161 67300.348 67300.348 -184.13692 -184.13692 Loop time of 99.8478 on 1 procs for 1000 steps with 4000 atoms Performance: 0.865 ns/day, 27.735 hours/ns, 10.015 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.63 | 99.63 | 99.63 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037796 | 0.037796 | 0.037796 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16174 | 0.16174 | 0.16174 | 0.0 | 0.16 Other | | 0.01822 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323306.0 ave 323306 max 323306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323306 Ave neighs/atom = 80.826500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.723426282434, Press = 2.48356255640193 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13150.595 -13150.595 -13292.457 -13292.457 274.44161 274.44161 67300.348 67300.348 -184.13692 -184.13692 13000 -13158.918 -13158.918 -13297.587 -13297.587 268.26483 268.26483 67278.01 67278.01 -387.04182 -387.04182 Loop time of 95.7213 on 1 procs for 1000 steps with 4000 atoms Performance: 0.903 ns/day, 26.589 hours/ns, 10.447 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.482 | 95.482 | 95.482 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037923 | 0.037923 | 0.037923 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.18347 | 0.18347 | 0.18347 | 0.0 | 0.19 Other | | 0.01834 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323170.0 ave 323170 max 323170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323170 Ave neighs/atom = 80.792500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.609831535533, Press = 2.87494559724396 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13158.918 -13158.918 -13297.587 -13297.587 268.26483 268.26483 67278.01 67278.01 -387.04182 -387.04182 14000 -13150.105 -13150.105 -13291.811 -13291.811 274.14009 274.14009 67341.138 67341.138 -671.65692 -671.65692 Loop time of 94.6895 on 1 procs for 1000 steps with 4000 atoms Performance: 0.912 ns/day, 26.303 hours/ns, 10.561 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.47 | 94.47 | 94.47 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038273 | 0.038273 | 0.038273 | 0.0 | 0.04 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.16312 | 0.16312 | 0.16312 | 0.0 | 0.17 Other | | 0.01836 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323214.0 ave 323214 max 323214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323214 Ave neighs/atom = 80.803500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.603101228926, Press = 1.1867363408157 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13150.105 -13150.105 -13291.811 -13291.811 274.14009 274.14009 67341.138 67341.138 -671.65692 -671.65692 15000 -13156.683 -13156.683 -13294.549 -13294.549 266.71095 266.71095 67347.828 67347.828 -1012.392 -1012.392 Loop time of 88.7519 on 1 procs for 1000 steps with 4000 atoms Performance: 0.973 ns/day, 24.653 hours/ns, 11.267 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.527 | 88.527 | 88.527 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037885 | 0.037885 | 0.037885 | 0.0 | 0.04 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16914 | 0.16914 | 0.16914 | 0.0 | 0.19 Other | | 0.01833 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323074.0 ave 323074 max 323074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323074 Ave neighs/atom = 80.768500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.519500251352, Press = -0.779163064292734 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13156.683 -13156.683 -13294.549 -13294.549 266.71095 266.71095 67347.828 67347.828 -1012.392 -1012.392 16000 -13150.456 -13150.456 -13291.126 -13291.126 272.13458 272.13458 67363.825 67363.825 -886.05442 -886.05442 Loop time of 88.5756 on 1 procs for 1000 steps with 4000 atoms Performance: 0.975 ns/day, 24.604 hours/ns, 11.290 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.345 | 88.345 | 88.345 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037686 | 0.037686 | 0.037686 | 0.0 | 0.04 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.17413 | 0.17413 | 0.17413 | 0.0 | 0.20 Other | | 0.01828 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323000.0 ave 323000 max 323000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323000 Ave neighs/atom = 80.750000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.515941199271, Press = -1.50264959983773 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13150.456 -13150.456 -13291.126 -13291.126 272.13458 272.13458 67363.825 67363.825 -886.05442 -886.05442 17000 -13153.263 -13153.263 -13293.88 -13293.88 272.03269 272.03269 67293.779 67293.779 -254.64674 -254.64674 Loop time of 90.1014 on 1 procs for 1000 steps with 4000 atoms Performance: 0.959 ns/day, 25.028 hours/ns, 11.099 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.854 | 89.854 | 89.854 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038124 | 0.038124 | 0.038124 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.19111 | 0.19111 | 0.19111 | 0.0 | 0.21 Other | | 0.01827 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323098.0 ave 323098 max 323098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323098 Ave neighs/atom = 80.774500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.447378595872, Press = -0.367809218603829 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13153.263 -13153.263 -13293.88 -13293.88 272.03269 272.03269 67293.779 67293.779 -254.64674 -254.64674 18000 -13150.27 -13150.27 -13292.642 -13292.642 275.42707 275.42707 67266.749 67266.749 207.7462 207.7462 Loop time of 88.7405 on 1 procs for 1000 steps with 4000 atoms Performance: 0.974 ns/day, 24.650 hours/ns, 11.269 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.519 | 88.519 | 88.519 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038516 | 0.038516 | 0.038516 | 0.0 | 0.04 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16467 | 0.16467 | 0.16467 | 0.0 | 0.19 Other | | 0.01849 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323320.0 ave 323320 max 323320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323320 Ave neighs/atom = 80.830000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.435480506916, Press = -0.158563329466732 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13150.27 -13150.27 -13292.642 -13292.642 275.42707 275.42707 67266.749 67266.749 207.7462 207.7462 19000 -13148.043 -13148.043 -13289.747 -13289.747 274.13667 274.13667 67247.069 67247.069 651.52026 651.52026 Loop time of 88.9488 on 1 procs for 1000 steps with 4000 atoms Performance: 0.971 ns/day, 24.708 hours/ns, 11.242 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.699 | 88.699 | 88.699 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038003 | 0.038003 | 0.038003 | 0.0 | 0.04 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.1939 | 0.1939 | 0.1939 | 0.0 | 0.22 Other | | 0.01827 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323516.0 ave 323516 max 323516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323516 Ave neighs/atom = 80.879000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.464336266562, Press = 0.526716687279256 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13148.043 -13148.043 -13289.747 -13289.747 274.13667 274.13667 67247.069 67247.069 651.52026 651.52026 20000 -13152.703 -13152.703 -13290.511 -13290.511 266.59844 266.59844 67202.937 67202.937 982.33473 982.33473 Loop time of 87.1424 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.206 hours/ns, 11.475 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.922 | 86.922 | 86.922 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038376 | 0.038376 | 0.038376 | 0.0 | 0.04 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.16401 | 0.16401 | 0.16401 | 0.0 | 0.19 Other | | 0.01836 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323408.0 ave 323408 max 323408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323408 Ave neighs/atom = 80.852000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.625904660137, Press = 0.871055026293349 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13152.703 -13152.703 -13290.511 -13290.511 266.59844 266.59844 67202.937 67202.937 982.33473 982.33473 21000 -13149.421 -13149.421 -13291.078 -13291.078 274.0454 274.0454 67172.928 67172.928 1319.9664 1319.9664 Loop time of 88.4727 on 1 procs for 1000 steps with 4000 atoms Performance: 0.977 ns/day, 24.576 hours/ns, 11.303 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.232 | 88.232 | 88.232 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038 | 0.038 | 0.038 | 0.0 | 0.04 Output | 5.33e-05 | 5.33e-05 | 5.33e-05 | 0.0 | 0.00 Modify | 0.18464 | 0.18464 | 0.18464 | 0.0 | 0.21 Other | | 0.01823 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323616.0 ave 323616 max 323616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323616 Ave neighs/atom = 80.904000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.667477357997, Press = 1.60798710689465 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13149.421 -13149.421 -13291.078 -13291.078 274.0454 274.0454 67172.928 67172.928 1319.9664 1319.9664 22000 -13153.475 -13153.475 -13293.725 -13293.725 271.32218 271.32218 67153.86 67153.86 1316.0161 1316.0161 Loop time of 88.7684 on 1 procs for 1000 steps with 4000 atoms Performance: 0.973 ns/day, 24.658 hours/ns, 11.265 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.509 | 88.509 | 88.509 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057953 | 0.057953 | 0.057953 | 0.0 | 0.07 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.18333 | 0.18333 | 0.18333 | 0.0 | 0.21 Other | | 0.01835 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323784.0 ave 323784 max 323784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323784 Ave neighs/atom = 80.946000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.714778155643, Press = 2.30359893805311 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13153.475 -13153.475 -13293.725 -13293.725 271.32218 271.32218 67153.86 67153.86 1316.0161 1316.0161 23000 -13148.681 -13148.681 -13291.17 -13291.17 275.65493 275.65493 67256.541 67256.541 365.57951 365.57951 Loop time of 88.7564 on 1 procs for 1000 steps with 4000 atoms Performance: 0.973 ns/day, 24.655 hours/ns, 11.267 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.53 | 88.53 | 88.53 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042796 038344 | 0.038344 | 0.038344 | 0.0 | 0.04 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16378 | 0.16378 | 0.16378 | 0.0 | 0.19 Other | | 0.01938 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322718.0 ave 322718 max 322718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322718 Ave neighs/atom = 80.679500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.153399968188, Press = 1.0594047645017 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13106.973 -13106.973 -13267.475 -13267.475 310.50104 310.50104 67543.075 67543.075 -884.23247 -884.23247 24000 -13110.411 -13110.411 -13273.624 -13273.624 315.7472 315.7472 67381.539 67381.539 583.74665 583.74665 Loop time of 90.9199 on 1 procs for 1000 steps with 4000 atoms Performance: 0.950 ns/day, 25.256 hours/ns, 10.999 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.678 | 90.678 | 90.678 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038336 | 0.038336 | 0.038336 | 0.0 | 0.04 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.1843 | 0.1843 | 0.1843 | 0.0 | 0.20 Other | | 0.01957 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322782.0 ave 322782 max 322782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322782 Ave neighs/atom = 80.695500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.097677566271, Press = 0.590037659261347 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13110.411 -13110.411 -13273.624 -13273.624 315.7472 315.7472 67381.539 67381.539 583.74665 583.74665 25000 -13113.135 -13113.135 -13271.725 -13271.725 306.80434 306.80434 67396.783 67396.783 422.48068 422.48068 Loop time of 89.8542 on 1 procs for 1000 steps with 4000 atoms Performance: 0.962 ns/day, 24.960 hours/ns, 11.129 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.61 | 89.61 | 89.61 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038431 | 0.038431 | 0.038431 | 0.0 | 0.04 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.18356 | 0.18356 | 0.18356 | 0.0 | 0.20 Other | | 0.02206 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323320.0 ave 323320 max 323320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323320 Ave neighs/atom = 80.830000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.994395134957, Press = -0.844480279657836 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13113.135 -13113.135 -13271.725 -13271.725 306.80434 306.80434 67396.783 67396.783 422.48068 422.48068 26000 -13108.751 -13108.751 -13271.067 -13271.067 314.01143 314.01143 67480.556 67480.556 -420.48126 -420.48126 Loop time of 89.373 on 1 procs for 1000 steps with 4000 atoms Performance: 0.967 ns/day, 24.826 hours/ns, 11.189 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.136 | 89.136 | 89.136 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05124 | 0.05124 | 0.05124 | 0.0 | 0.06 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.16676 | 0.16676 | 0.16676 | 0.0 | 0.19 Other | | 0.01935 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323310.0 ave 323310 max 323310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323310 Ave neighs/atom = 80.827500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.990052309553, Press = -0.363077883898164 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13108.751 -13108.751 -13271.067 -13271.067 314.01143 314.01143 67480.556 67480.556 -420.48126 -420.48126 27000 -13105.953 -13105.953 -13271.507 -13271.507 320.27662 320.27662 67422.61 67422.61 265.00116 265.00116 Loop time of 87.9767 on 1 procs for 1000 steps with 4000 atoms Performance: 0.982 ns/day, 24.438 hours/ns, 11.367 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.736 | 87.736 | 87.736 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038348 | 0.038348 | 0.038348 | 0.0 | 0.04 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.18264 | 0.18264 | 0.18264 | 0.0 | 0.21 Other | | 0.01926 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322914.0 ave 322914 max 322914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322914 Ave neighs/atom = 80.728500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.984158960697, Press = 0.914613352598442 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13105.953 -13105.953 -13271.507 -13271.507 320.27662 320.27662 67422.61 67422.61 265.00116 265.00116 28000 -13110.939 -13110.939 -13269.099 -13269.099 305.97158 305.97158 67353.668 67353.668 1109.8625 1109.8625 Loop time of 89.9895 on 1 procs for 1000 steps with 4000 atoms Performance: 0.960 ns/day, 24.997 hours/ns, 11.112 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.769 | 89.769 | 89.769 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038345 | 0.038345 | 0.038345 | 0.0 | 0.04 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16325 | 0.16325 | 0.16325 | 0.0 | 0.18 Other | | 0.01923 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323032.0 ave 323032 max 323032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323032 Ave neighs/atom = 80.758000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.981354586632, Press = -1.55057030313971 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13110.939 -13110.939 -13269.099 -13269.099 305.97158 305.97158 67353.668 67353.668 1109.8625 1109.8625 29000 -13108.263 -13108.263 -13269.048 -13269.048 311.05044 311.05044 67542.641 67542.641 -972.85975 -972.85975 Loop time of 87.7374 on 1 procs for 1000 steps with 4000 atoms Performance: 0.985 ns/day, 24.372 hours/ns, 11.398 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.494 | 87.494 | 87.494 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058869 | 0.058869 | 0.058869 | 0.0 | 0.07 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16555 | 0.16555 | 0.16555 | 0.0 | 0.19 Other | | 0.01922 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323314.0 ave 323314 max 323314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323314 Ave neighs/atom = 80.828500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.965284491089, Press = -1.06786383129191 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13108.263 -13108.263 -13269.048 -13269.048 311.05044 311.05044 67542.641 67542.641 -972.85975 -972.85975 30000 -13113.7 -13113.7 -13274.649 -13274.649 311.36739 311.36739 67425.173 67425.173 -35.407982 -35.407982 Loop time of 90.3385 on 1 procs for 1000 steps with 4000 atoms Performance: 0.956 ns/day, 25.094 hours/ns, 11.069 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.097 | 90.097 | 90.097 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038299 | 0.038299 | 0.038299 | 0.0 | 0.04 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.18364 | 0.18364 | 0.18364 | 0.0 | 0.20 Other | | 0.01957 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322692.0 ave 322692 max 322692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322692 Ave neighs/atom = 80.673000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.891575075362, Press = 0.63077173518768 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13113.7 -13113.7 -13274.649 -13274.649 311.36739 311.36739 67425.173 67425.173 -35.407982 -35.407982 31000 -13110.235 -13110.235 -13271.523 -13271.523 312.02294 312.02294 67405.375 67405.375 406.83057 406.83057 Loop time of 83.9168 on 1 procs for 1000 steps with 4000 atoms Performance: 1.030 ns/day, 23.310 hours/ns, 11.917 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.694 | 83.694 | 83.694 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040215 | 0.040215 | 0.040215 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16316 | 0.16316 | 0.16316 | 0.0 | 0.19 Other | | 0.01925 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323174.0 ave 323174 max 323174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323174 Ave neighs/atom = 80.793500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.874067500263, Press = -0.263963815998221 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13110.235 -13110.235 -13271.523 -13271.523 312.02294 312.02294 67405.375 67405.375 406.83057 406.83057 32000 -13108.783 -13108.783 -13269.467 -13269.467 310.85525 310.85525 67479.086 67479.086 -358.43677 -358.43677 Loop time of 83.9889 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.330 hours/ns, 11.906 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.77 | 83.77 | 83.77 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038326 | 0.038326 | 0.038326 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16152 | 0.16152 | 0.16152 | 0.0 | 0.19 Other | | 0.01915 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323162.0 ave 323162 max 323162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323162 Ave neighs/atom = 80.790500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.891265932435, Press = -0.652576703882197 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13108.783 -13108.783 -13269.467 -13269.467 310.85525 310.85525 67479.086 67479.086 -358.43677 -358.43677 33000 -13103.222 -13103.222 -13267.205 -13267.205 317.23767 317.23767 67488.62 67488.62 -170.45528 -170.45528 Loop time of 83.38 on 1 procs for 1000 steps with 4000 atoms Performance: 1.036 ns/day, 23.161 hours/ns, 11.993 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.161 | 83.161 | 83.161 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038361 | 0.038361 | 0.038361 | 0.0 | 0.05 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.16179 | 0.16179 | 0.16179 | 0.0 | 0.19 Other | | 0.01929 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322954.0 ave 322954 max 322954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322954 Ave neighs/atom = 80.738500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.917185986469, Press = 0.15981158785884 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13103.222 -13103.222 -13267.205 -13267.205 317.23767 317.23767 67488.62 67488.62 -170.45528 -170.45528 34000 -13110.301 -13110.301 -13269.233 -13269.233 307.46427 307.46427 67431.533 67431.533 240.19494 240.19494 Loop time of 83.02 on 1 procs for 1000 steps with 4000 atoms Performance: 1.041 ns/day, 23.061 hours/ns, 12.045 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.802 | 82.802 | 82.802 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037767 | 0.037767 | 0.037767 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16109 | 0.16109 | 0.16109 | 0.0 | 0.19 Other | | 0.01913 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323072.0 ave 323072 max 323072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323072 Ave neighs/atom = 80.768000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.97212788718, Press = -0.306464966059343 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.00001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13083.282 -13083.282 -13257.852 -13257.852 337.71606 337.71606 67512.369 67512.369 432.37884 432.37884 35000 -13091.572 -13091.572 -13263.299 -13263.299 332.21855 332.21855 67522.38 67522.38 -197.51983 -197.51983 Loop time of 83.7262 on 1 procs for 1000 steps with 4000 atoms Performance: 1.032 ns/day, 23.257 hours/ns, 11.944 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.508 | 83.508 | 83.508 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037772 | 0.037772 | 0.037772 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16204 | 0.16204 | 0.16204 | 0.0 | 0.19 Other | | 0.01829 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323152.0 ave 323152 max 323152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323152 Ave neighs/atom = 80.788000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.472482028957, Press = -0.657074076726295 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13091.572 -13091.572 -13263.299 -13263.299 332.21855 332.21855 67522.38 67522.38 -197.51983 -197.51983 36000 -13086.09 -13086.09 -13257.216 -13257.216 331.05498 331.05498 67546.817 67546.817 -1.4764084 -1.4764084 Loop time of 83.3855 on 1 procs for 1000 steps with 4000 atoms Performance: 1.036 ns/day, 23.163 hours/ns, 11.992 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.156 | 83.156 | 83.156 | 0.0 | 99.72 Neigh | 0.011857 | 0.011857 | 0.011857 | 0.0 | 0.01 Comm | 0.038155 | 0.038155 | 0.038155 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16113 | 0.16113 | 0.16113 | 0.0 | 0.19 Other | | 0.01822 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323040.0 ave 323040 max 323040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323040 Ave neighs/atom = 80.760000 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 332.466197112389, Press = 0.509769342170783 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13086.09 -13086.09 -13257.216 -13257.216 331.05498 331.05498 67546.817 67546.817 -1.4764084 -1.4764084 37000 -13087.269 -13087.269 -13259.895 -13259.895 333.95635 333.95635 67508.356 67508.356 206.52191 206.52191 Loop time of 81.1365 on 1 procs for 1000 steps with 4000 atoms Performance: 1.065 ns/day, 22.538 hours/ns, 12.325 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.923 | 80.923 | 80.923 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036856 | 0.036856 | 0.036856 | 0.0 | 0.05 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.15907 | 0.15907 | 0.15907 | 0.0 | 0.20 Other | | 0.01779 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323014.0 ave 323014 max 323014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323014 Ave neighs/atom = 80.753500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.478497618033, Press = -0.370862745997879 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13087.269 -13087.269 -13259.895 -13259.895 333.95635 333.95635 67508.356 67508.356 206.52191 206.52191 38000 -13086.571 -13086.571 -13259.251 -13259.251 334.06247 334.06247 67540.585 67540.585 -23.175586 -23.175586 Loop time of 79.969 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.214 hours/ns, 12.505 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.756 | 79.756 | 79.756 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036632 | 0.036632 | 0.036632 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.15863 | 0.15863 | 0.15863 | 0.0 | 0.20 Other | | 0.01783 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323068.0 ave 323068 max 323068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323068 Ave neighs/atom = 80.767000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.507078225399, Press = -0.0176393048307791 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13086.571 -13086.571 -13259.251 -13259.251 334.06247 334.06247 67540.585 67540.585 -23.175586 -23.175586 39000 -13093.437 -13093.437 -13265.093 -13265.093 332.07994 332.07994 67509.405 67509.405 -155.9752 -155.9752 Loop time of 78.0422 on 1 procs for 1000 steps with 4000 atoms Performance: 1.107 ns/day, 21.678 hours/ns, 12.814 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.833 | 77.833 | 77.833 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036087 | 0.036087 | 0.036087 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.15542 | 0.15542 | 0.15542 | 0.0 | 0.20 Other | | 0.01769 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322950.0 ave 322950 max 322950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322950 Ave neighs/atom = 80.737500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.470230535811, Press = -0.187025453648975 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13093.437 -13093.437 -13265.093 -13265.093 332.07994 332.07994 67509.405 67509.405 -155.9752 -155.9752 40000 -13086.341 -13086.341 -13258.051 -13258.051 332.18448 332.18448 67526.667 67526.667 148.37476 148.37476 Loop time of 79.9 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.194 hours/ns, 12.516 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.688 | 79.688 | 79.688 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036163 | 0.036163 | 0.036163 | 0.0 | 0.05 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.15821 | 0.15821 | 0.15821 | 0.0 | 0.20 Other | | 0.01791 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322950.0 ave 322950 max 322950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322950 Ave neighs/atom = 80.737500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.449978069703, Press = -0.0236833844267768 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13086.341 -13086.341 -13258.051 -13258.051 332.18448 332.18448 67526.667 67526.667 148.37476 148.37476 41000 -13089.28 -13089.28 -13265.226 -13265.226 340.37938 340.37938 67569.053 67569.053 -751.47675 -751.47675 Loop time of 79.868 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.186 hours/ns, 12.521 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.657 | 79.657 | 79.657 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035813 | 0.035813 | 0.035813 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.15788 | 0.15788 | 0.15788 | 0.0 | 0.20 Other | | 0.01775 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323080.0 ave 323080 max 323080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323080 Ave neighs/atom = 80.770000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.437375128806, Press = -0.831933894784284 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13089.28 -13089.28 -13265.226 -13265.226 340.37938 340.37938 67569.053 67569.053 -751.47675 -751.47675 42000 -13085.772 -13085.772 -13256.076 -13256.076 329.4638 329.4638 67482.268 67482.268 739.53781 739.53781 Loop time of 79.6354 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.121 hours/ns, 12.557 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.42 | 79.42 | 79.42 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036204 | 0.036204 | 0.036204 | 0.0 | 0.05 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.16071 | 0.16071 | 0.16071 | 0.0 | 0.20 Other | | 0.01802 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322688.0 ave 322688 max 322688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322688 Ave neighs/atom = 80.672000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.425352047333, Press = 1.04104590769575 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13085.772 -13085.772 -13256.076 -13256.076 329.4638 329.4638 67482.268 67482.268 739.53781 739.53781 43000 -13093.598 -13093.598 -13263.253 -13263.253 328.20892 328.20892 67506.29 67506.29 -9.7897302 -9.7897302 Loop time of 79.2849 on 1 procs for 1000 steps with 4000 atoms Performance: 1.090 ns/day, 22.024 hours/ns, 12.613 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.073 | 79.073 | 79.073 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035964 | 0.035964 | 0.035964 | 0.0 | 0.05 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.15748 | 0.15748 | 0.15748 | 0.0 | 0.20 Other | | 0.01793 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323068.0 ave 323068 max 323068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323068 Ave neighs/atom = 80.767000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.396522705231, Press = -1.25996582597723 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13093.598 -13093.598 -13263.253 -13263.253 328.20892 328.20892 67506.29 67506.29 -9.7897302 -9.7897302 44000 -13088.846 -13088.846 -13263.556 -13263.556 337.98739 337.98739 67556.502 67556.502 -562.43254 -562.43254 Loop time of 79.9047 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.196 hours/ns, 12.515 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.687 | 79.687 | 79.687 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036589 | 0.036589 | 0.036589 | 0.0 | 0.05 Output | 6.11e-05 | 6.11e-05 | 6.11e-05 | 0.0 | 0.00 Modify | 0.1633 | 0.1633 | 0.1633 | 0.0 | 0.20 Other | | 0.01807 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323012.0 ave 323012 max 323012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323012 Ave neighs/atom = 80.753000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.427049723941, Press = 0.135130302347365 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13088.846 -13088.846 -13263.556 -13263.556 337.98739 337.98739 67556.502 67556.502 -562.43254 -562.43254 45000 -13081.388 -13081.388 -13259.077 -13259.077 343.75062 343.75062 67547.443 67547.443 -86.026489 -86.026489 Loop time of 79.0731 on 1 procs for 1000 steps with 4000 atoms Performance: 1.093 ns/day, 21.965 hours/ns, 12.647 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.863 | 78.863 | 78.863 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035701 | 0.035701 | 0.035701 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.15641 | 0.15641 | 0.15641 | 0.0 | 0.20 Other | | 0.01764 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322994.0 ave 322994 max 322994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322994 Ave neighs/atom = 80.748500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.469335858081, Press = -0.397587852457207 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13081.388 -13081.388 -13259.077 -13259.077 343.75062 343.75062 67547.443 67547.443 -86.026489 -86.026489 46000 -13086.789 -13086.789 -13257.059 -13257.059 329.39735 329.39735 67567.149 67567.149 -297.86734 -297.86734 Loop time of 80.0568 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.238 hours/ns, 12.491 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.842 | 79.842 | 79.842 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035922 | 0.035922 | 0.035922 | 0.0 | 0.04 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.16051 | 0.16051 | 0.16051 | 0.0 | 0.20 Other | | 0.0179 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323000.0 ave 323000 max 323000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323000 Ave neighs/atom = 80.750000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.490335267554, Press = -0.0896692130043411 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13086.789 -13086.789 -13257.059 -13257.059 329.39735 329.39735 67567.149 67567.149 -297.86734 -297.86734 47000 -13084.152 -13084.152 -13257.938 -13257.938 336.2008 336.2008 67416.414 67416.414 1388.2571 1388.2571 Loop time of 79.2475 on 1 procs for 1000 steps with 4000 atoms Performance: 1.090 ns/day, 22.013 hours/ns, 12.619 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.036 | 79.036 | 79.036 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035974 | 0.035974 | 0.035974 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.15773 | 0.15773 | 0.15773 | 0.0 | 0.20 Other | | 0.01782 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322900.0 ave 322900 max 322900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322900 Ave neighs/atom = 80.725000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.536776484093, Press = 0.0978850535222234 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13084.152 -13084.152 -13257.938 -13257.938 336.2008 336.2008 67416.414 67416.414 1388.2571 1388.2571 48000 -13086.956 -13086.956 -13259.166 -13259.166 333.15297 333.15297 67641.084 67641.084 -1203.5745 -1203.5745 Loop time of 79.6408 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.122 hours/ns, 12.556 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.428 | 79.428 | 79.428 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036149 | 0.036149 | 0.036149 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.15833 | 0.15833 | 0.15833 | 0.0 | 0.20 Other | | 0.01792 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323436.0 ave 323436 max 323436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323436 Ave neighs/atom = 80.859000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.543089292798, Press = -0.938225034651157 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13086.956 -13086.956 -13259.166 -13259.166 333.15297 333.15297 67641.084 67641.084 -1203.5745 -1203.5745 49000 -13090.414 -13090.414 -13258.816 -13258.816 325.78647 325.78647 67483.109 67483.109 543.11455 543.11455 Loop time of 79.4531 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.070 hours/ns, 12.586 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.241 | 79.241 | 79.241 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036497 | 0.036497 | 0.036497 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.15784 | 0.15784 | 0.15784 | 0.0 | 0.20 Other | | 0.01783 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322648.0 ave 322648 max 322648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322648 Ave neighs/atom = 80.662000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.576201379921, Press = 0.193574337792672 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13090.414 -13090.414 -13258.816 -13258.816 325.78647 325.78647 67483.109 67483.109 543.11455 543.11455 50000 -13085.979 -13085.979 -13257.993 -13257.993 332.77159 332.77159 67557.608 67557.608 -212.36067 -212.36067 Loop time of 79.4571 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.071 hours/ns, 12.585 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.243 | 79.243 | 79.243 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037964 | 0.037964 | 0.037964 | 0.0 | 0.05 Output | 2.59e-05 | 2.59e-05 | 2.59e-05 | 0.0 | 0.00 Modify | 0.15849 | 0.15849 | 0.15849 | 0.0 | 0.20 Other | | 0.01789 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323060.0 ave 323060 max 323060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323060 Ave neighs/atom = 80.765000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.57375608417, Press = -0.664045146429364 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13085.979 -13085.979 -13257.993 -13257.993 332.77159 332.77159 67557.608 67557.608 -212.36067 -212.36067 51000 -13092.444 -13092.444 -13260.077 -13260.077 324.29696 324.29696 67521.248 67521.248 -3.7631641 -3.7631641 Loop time of 79.763 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.156 hours/ns, 12.537 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.549 | 79.549 | 79.549 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036277 | 0.036277 | 0.036277 | 0.0 | 0.05 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.15943 | 0.15943 | 0.15943 | 0.0 | 0.20 Other | | 0.01799 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322980.0 ave 322980 max 322980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322980 Ave neighs/atom = 80.745000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.54296236418, Press = 0.218022158322043 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13092.444 -13092.444 -13260.077 -13260.077 324.29696 324.29696 67521.248 67521.248 -3.7631641 -3.7631641 52000 -13084.23 -13084.23 -13257.702 -13257.702 335.59288 335.59288 67493.001 67493.001 606.49572 606.49572 Loop time of 80.0054 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.224 hours/ns, 12.499 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.792 | 79.792 | 79.792 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036302 | 0.036302 | 0.036302 | 0.0 | 0.05 Output | 3.93e-05 | 3.93e-05 | 3.93e-05 | 0.0 | 0.00 Modify | 0.15927 | 0.15927 | 0.15927 | 0.0 | 0.20 Other | | 0.01798 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323082.0 ave 323082 max 323082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323082 Ave neighs/atom = 80.770500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.536061294166, Press = -0.578257443832142 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13084.23 -13084.23 -13257.702 -13257.702 335.59288 335.59288 67493.001 67493.001 606.49572 606.49572 53000 -13092.002 -13092.002 -13261.225 -13261.225 327.37366 327.37366 67637.541 67637.541 -1339.5372 -1339.5372 Loop time of 78.5348 on 1 procs for 1000 steps with 4000 atoms Performance: 1.100 ns/day, 21.815 hours/ns, 12.733 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.323 | 78.323 | 78.323 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036233 | 0.036233 | 0.036233 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.15761 | 0.15761 | 0.15761 | 0.0 | 0.20 Other | | 0.01783 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323180.0 ave 323180 max 323180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323180 Ave neighs/atom = 80.795000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.544296249545, Press = 0.333109559459687 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13092.002 -13092.002 -13261.225 -13261.225 327.37366 327.37366 67637.541 67637.541 -1339.5372 -1339.5372 54000 -13083.322 -13083.322 -13260.41 -13260.41 342.5892 342.5892 67419.251 67419.251 1302.6485 1302.6485 Loop time of 79.1626 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 21.990 hours/ns, 12.632 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.951 | 78.951 | 78.951 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035827 | 0.035827 | 0.035827 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.15796 | 0.15796 | 0.15796 | 0.0 | 0.20 Other | | 0.01811 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322578.0 ave 322578 max 322578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322578 Ave neighs/atom = 80.644500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.518731656644, Press = -0.269181915249662 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13083.322 -13083.322 -13260.41 -13260.41 342.5892 342.5892 67419.251 67419.251 1302.6485 1302.6485 55000 -13088.207 -13088.207 -13258.977 -13258.977 330.36714 330.36714 67597.922 67597.922 -757.05586 -757.05586 Loop time of 79.5952 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.110 hours/ns, 12.564 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.38 | 79.38 | 79.38 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036089 | 0.036089 | 0.036089 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.1614 | 0.1614 | 0.1614 | 0.0 | 0.20 Other | | 0.01793 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323316.0 ave 323316 max 323316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323316 Ave neighs/atom = 80.829000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.533061772711, Press = -0.271626626656992 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13088.207 -13088.207 -13258.977 -13258.977 330.36714 330.36714 67597.922 67597.922 -757.05586 -757.05586 56000 -13085.084 -13085.084 -13258.558 -13258.558 335.59575 335.59575 67501.727 67501.727 425.7538 425.7538 Loop time of 79.1803 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 21.995 hours/ns, 12.629 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.968 | 78.968 | 78.968 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036052 | 0.036052 | 0.036052 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.15839 | 0.15839 | 0.15839 | 0.0 | 0.20 Other | | 0.01782 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322814.0 ave 322814 max 322814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322814 Ave neighs/atom = 80.703500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.556437703171, Press = 0.166916848134283 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13085.084 -13085.084 -13258.558 -13258.558 335.59575 335.59575 67501.727 67501.727 425.7538 425.7538 57000 -13085.538 -13085.538 -13258.077 -13258.077 333.78792 333.78792 67573.505 67573.505 -417.61156 -417.61156 Loop time of 79.7192 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.144 hours/ns, 12.544 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.505 | 79.505 | 79.505 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037276 | 0.037276 | 0.037276 | 0.0 | 0.05 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.15912 | 0.15912 | 0.15912 | 0.0 | 0.20 Other | | 0.01801 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323106.0 ave 323106 max 323106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323106 Ave neighs/atom = 80.776500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.573712550367, Press = -0.477935101786199 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13085.538 -13085.538 -13258.077 -13258.077 333.78792 333.78792 67573.505 67573.505 -417.61156 -417.61156 58000 -13090.032 -13090.032 -13261.96 -13261.96 332.60542 332.60542 67500.375 67500.375 162.38676 162.38676 Loop time of 79.1119 on 1 procs for 1000 steps with 4000 atoms Performance: 1.092 ns/day, 21.976 hours/ns, 12.640 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.9 | 78.9 | 78.9 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036213 | 0.036213 | 0.036213 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.15764 | 0.15764 | 0.15764 | 0.0 | 0.20 Other | | 0.01794 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322966.0 ave 322966 max 322966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322966 Ave neighs/atom = 80.741500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.624346104797, Press = 0.201516064578792 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13090.032 -13090.032 -13261.96 -13261.96 332.60542 332.60542 67500.375 67500.375 162.38676 162.38676 59000 -13089.617 -13089.617 -13261.192 -13261.192 331.92358 331.92358 67520.543 67520.543 -48.030419 -48.030419 Loop time of 78.7845 on 1 procs for 1000 steps with 4000 atoms Performance: 1.097 ns/day, 21.885 hours/ns, 12.693 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.574 | 78.574 | 78.574 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036139 | 0.036139 | 0.036139 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.15681 | 0.15681 | 0.15681 | 0.0 | 0.20 Other | | 0.01767 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323000.0 ave 323000 max 323000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323000 Ave neighs/atom = 80.750000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.596467167803, Press = -0.652281546906405 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13089.617 -13089.617 -13261.192 -13261.192 331.92358 331.92358 67520.543 67520.543 -48.030419 -48.030419 60000 -13089.798 -13089.798 -13261.954 -13261.954 333.04707 333.04707 67562.51 67562.51 -514.01675 -514.01675 Loop time of 78.9344 on 1 procs for 1000 steps with 4000 atoms Performance: 1.095 ns/day, 21.926 hours/ns, 12.669 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.722 | 78.722 | 78.722 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036101 | 0.036101 | 0.036101 | 0.0 | 0.05 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.15796 | 0.15796 | 0.15796 | 0.0 | 0.20 Other | | 0.01781 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323108.0 ave 323108 max 323108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323108 Ave neighs/atom = 80.777000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.596311720794, Press = 0.423149601636811 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13089.798 -13089.798 -13261.954 -13261.954 333.04707 333.04707 67562.51 67562.51 -514.01675 -514.01675 61000 -13086.752 -13086.752 -13257.749 -13257.749 330.8059 330.8059 67460.705 67460.705 934.7742 934.7742 Loop time of 78.9654 on 1 procs for 1000 steps with 4000 atoms Performance: 1.094 ns/day, 21.935 hours/ns, 12.664 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.754 | 78.754 | 78.754 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03619 | 0.03619 | 0.03619 | 0.0 | 0.05 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.15764 | 0.15764 | 0.15764 | 0.0 | 0.20 Other | | 0.01784 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322870.0 ave 322870 max 322870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322870 Ave neighs/atom = 80.717500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.566285744592, Press = -0.340955649663598 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13086.752 -13086.752 -13257.749 -13257.749 330.8059 330.8059 67460.705 67460.705 934.7742 934.7742 62000 -13087.554 -13087.554 -13256.593 -13256.593 327.01764 327.01764 67608.126 67608.126 -716.11102 -716.11102 Loop time of 77.6847 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.579 hours/ns, 12.873 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.475 | 77.475 | 77.475 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035708 | 0.035708 | 0.035708 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.15612 | 0.15612 | 0.15612 | 0.0 | 0.20 Other | | 0.01769 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323192.0 ave 323192 max 323192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323192 Ave neighs/atom = 80.798000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.590627982129, Press = 0.0169213825176285 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13087.554 -13087.554 -13256.593 -13256.593 327.01764 327.01764 67608.126 67608.126 -716.11102 -716.11102 63000 -13091.753 -13091.753 -13263.244 -13263.244 331.76192 331.76192 67368.008 67368.008 1520.207 1520.207 Loop time of 79.4758 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.077 hours/ns, 12.582 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.263 | 79.263 | 79.263 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036224 | 0.036224 | 0.036224 | 0.0 | 0.05 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.15871 | 0.15871 | 0.15871 | 0.0 | 0.20 Other | | 0.0179 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322754.0 ave 322754 max 322754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322754 Ave neighs/atom = 80.688500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.569812611183, Press = -0.150327858282573 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13091.753 -13091.753 -13263.244 -13263.244 331.76192 331.76192 67368.008 67368.008 1520.207 1520.207 64000 -13085.472 -13085.472 -13256.704 -13256.704 331.2589 331.2589 67715.38 67715.38 -1899.2638 -1899.2638 Loop time of 79.5666 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.102 hours/ns, 12.568 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.354 | 79.354 | 79.354 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036054 | 0.036054 | 0.036054 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.15876 | 0.15876 | 0.15876 | 0.0 | 0.20 Other | | 0.01791 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323468.0 ave 323468 max 323468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323468 Ave neighs/atom = 80.867000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.565224261714, Press = -0.389355819574395 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13085.472 -13085.472 -13256.704 -13256.704 331.2589 331.2589 67715.38 67715.38 -1899.2638 -1899.2638 65000 -13090.074 -13090.074 -13259.395 -13259.395 327.56348 327.56348 67452.543 67452.543 792.20953 792.20953 Loop time of 79.8691 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.186 hours/ns, 12.520 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.656 | 79.656 | 79.656 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03627 | 0.03627 | 0.03627 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.15886 | 0.15886 | 0.15886 | 0.0 | 0.20 Other | | 0.01786 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322566.0 ave 322566 max 322566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322566 Ave neighs/atom = 80.641500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.539534947611, Press = 0.379495371897144 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13090.074 -13090.074 -13259.395 -13259.395 327.56348 327.56348 67452.543 67452.543 792.20953 792.20953 66000 -13089.72 -13089.72 -13259.71 -13259.71 328.85776 328.85776 67550.123 67550.123 -234.69232 -234.69232 Loop time of 79.3241 on 1 procs for 1000 steps with 4000 atoms Performance: 1.089 ns/day, 22.034 hours/ns, 12.607 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.111 | 79.111 | 79.111 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036105 | 0.036105 | 0.036105 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.15866 | 0.15866 | 0.15866 | 0.0 | 0.20 Other | | 0.01795 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323098.0 ave 323098 max 323098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323098 Ave neighs/atom = 80.774500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.539581452377, Press = -0.609928774321954 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13089.72 -13089.72 -13259.71 -13259.71 328.85776 328.85776 67550.123 67550.123 -234.69232 -234.69232 67000 -13081.966 -13081.966 -13257.298 -13257.298 339.19142 339.19142 67582.205 67582.205 -358.78217 -358.78217 Loop time of 79.4288 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.064 hours/ns, 12.590 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.212 | 79.212 | 79.212 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039123 | 0.039123 | 0.039123 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16003 | 0.16003 | 0.16003 | 0.0 | 0.20 Other | | 0.01799 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322876.0 ave 322876 max 322876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322876 Ave neighs/atom = 80.719000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.570240711998, Press = 0.208003754962407 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13081.966 -13081.966 -13257.298 -13257.298 339.19142 339.19142 67582.205 67582.205 -358.78217 -358.78217 68000 -13087.771 -13087.771 -13258.58 -13258.58 330.44016 330.44016 67473.974 67473.974 697.47166 697.47166 Loop time of 78.7293 on 1 procs for 1000 steps with 4000 atoms Performance: 1.097 ns/day, 21.869 hours/ns, 12.702 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.517 | 78.517 | 78.517 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03601 | 0.03601 | 0.03601 | 0.0 | 0.05 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.15821 | 0.15821 | 0.15821 | 0.0 | 0.20 Other | | 0.0178 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322894.0 ave 322894 max 322894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322894 Ave neighs/atom = 80.723500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.601125796636, Press = -0.428398699807644 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13087.771 -13087.771 -13258.58 -13258.58 330.44016 330.44016 67473.974 67473.974 697.47166 697.47166 69000 -13088.112 -13088.112 -13257.939 -13257.939 328.5428 328.5428 67695.644 67695.644 -1807.7374 -1807.7374 Loop time of 78.8379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.096 ns/day, 21.899 hours/ns, 12.684 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.627 | 78.627 | 78.627 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035919 | 0.035919 | 0.035919 | 0.0 | 0.05 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.15735 | 0.15735 | 0.15735 | 0.0 | 0.20 Other | | 0.01781 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323316.0 ave 323316 max 323316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323316 Ave neighs/atom = 80.829000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.63547562445, Press = 0.131033717413274 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13088.112 -13088.112 -13257.939 -13257.939 328.5428 328.5428 67695.644 67695.644 -1807.7374 -1807.7374 70000 -13084.998 -13084.998 -13258.537 -13258.537 335.72403 335.72403 67418.758 67418.758 1332.9059 1332.9059 Loop time of 78.5243 on 1 procs for 1000 steps with 4000 atoms Performance: 1.100 ns/day, 21.812 hours/ns, 12.735 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.313 | 78.313 | 78.313 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036185 | 0.036185 | 0.036185 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.15721 | 0.15721 | 0.15721 | 0.0 | 0.20 Other | | 0.0179 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322480.0 ave 322480 max 322480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322480 Ave neighs/atom = 80.620000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.642192960626, Press = 0.0970118993877956 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13084.998 -13084.998 -13258.537 -13258.537 335.72403 335.72403 67418.758 67418.758 1332.9059 1332.9059 71000 -13087.985 -13087.985 -13263.688 -13263.688 339.90946 339.90946 67564.035 67564.035 -605.72751 -605.72751 Loop time of 79.1499 on 1 procs for 1000 steps with 4000 atoms Performance: 1.092 ns/day, 21.986 hours/ns, 12.634 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.939 | 78.939 | 78.939 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035971 | 0.035971 | 0.035971 | 0.0 | 0.05 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.15743 | 0.15743 | 0.15743 | 0.0 | 0.20 Other | | 0.01773 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323160.0 ave 323160 max 323160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323160 Ave neighs/atom = 80.790000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.665985955767, Press = -0.22164175308962 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13087.985 -13087.985 -13263.688 -13263.688 339.90946 339.90946 67564.035 67564.035 -605.72751 -605.72751 72000 -13090.354 -13090.354 -13260.982 -13260.982 330.09058 330.09058 67481.669 67481.669 460.14801 460.14801 Loop time of 78.8021 on 1 procs for 1000 steps with 4000 atoms Performance: 1.096 ns/day, 21.889 hours/ns, 12.690 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.59 | 78.59 | 78.59 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036185 | 0.036185 | 0.036185 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.15844 | 0.15844 | 0.15844 | 0.0 | 0.20 Other | | 0.01783 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322926.0 ave 322926 max 322926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322926 Ave neighs/atom = 80.731500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.683482900341, Press = 0.109912286773593 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13090.354 -13090.354 -13260.982 -13260.982 330.09058 330.09058 67481.669 67481.669 460.14801 460.14801 73000 -13087.035 -13087.035 -13260.863 -13260.863 336.28273 336.28273 67573.252 67573.252 -521.8225 -521.8225 Loop time of 79.6577 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.127 hours/ns, 12.554 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.445 | 79.445 | 79.445 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036144 | 0.036144 | 0.036144 | 0.0 | 0.05 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.15886 | 0.15886 | 0.15886 | 0.0 | 0.20 Other | | 0.01789 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323124.0 ave 323124 max 323124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323124 Ave neighs/atom = 80.781000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.678257524979, Press = -0.434718000547971 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13087.035 -13087.035 -13260.863 -13260.863 336.28273 336.28273 67573.252 67573.252 -521.8225 -521.8225 74000 -13085.139 -13085.139 -13257.918 -13257.918 334.25412 334.25412 67545.076 67545.076 -32.262773 -32.262773 Loop time of 79.4221 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.062 hours/ns, 12.591 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.209 | 79.209 | 79.209 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036568 | 0.036568 | 0.036568 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.15903 | 0.15903 | 0.15903 | 0.0 | 0.20 Other | | 0.01787 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322770.0 ave 322770 max 322770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322770 Ave neighs/atom = 80.692500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.679628723136, Press = 0.614837153778952 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13085.139 -13085.139 -13257.918 -13257.918 334.25412 334.25412 67545.076 67545.076 -32.262773 -32.262773 75000 -13088.5 -13088.5 -13261.313 -13261.313 334.31881 334.31881 67459.986 67459.986 687.32875 687.32875 Loop time of 78.5692 on 1 procs for 1000 steps with 4000 atoms Performance: 1.100 ns/day, 21.825 hours/ns, 12.728 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.358 | 78.358 | 78.358 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036067 | 0.036067 | 0.036067 | 0.0 | 0.05 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.15726 | 0.15726 | 0.15726 | 0.0 | 0.20 Other | | 0.0177 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322858.0 ave 322858 max 322858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322858 Ave neighs/atom = 80.714500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.685343596001, Press = -0.842586068131493 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13088.5 -13088.5 -13261.313 -13261.313 334.31881 334.31881 67459.986 67459.986 687.32875 687.32875 76000 -13088.279 -13088.279 -13261.284 -13261.284 334.69066 334.69066 67590.254 67590.254 -821.75928 -821.75928 Loop time of 79.0535 on 1 procs for 1000 steps with 4000 atoms Performance: 1.093 ns/day, 21.959 hours/ns, 12.650 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.842 | 78.842 | 78.842 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035884 | 0.035884 | 0.035884 | 0.0 | 0.05 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.15755 | 0.15755 | 0.15755 | 0.0 | 0.20 Other | | 0.018 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323176.0 ave 323176 max 323176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323176 Ave neighs/atom = 80.794000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.724398756318, Press = 0.21042710166811 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13088.279 -13088.279 -13261.284 -13261.284 334.69066 334.69066 67590.254 67590.254 -821.75928 -821.75928 77000 -13083.103 -13083.103 -13256.725 -13256.725 335.88378 335.88378 67525.413 67525.413 288.30159 288.30159 Loop time of 79.0975 on 1 procs for 1000 steps with 4000 atoms Performance: 1.092 ns/day, 21.972 hours/ns, 12.643 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.886 | 78.886 | 78.886 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03601 | 0.03601 | 0.03601 | 0.0 | 0.05 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.15754 | 0.15754 | 0.15754 | 0.0 | 0.20 Other | | 0.01778 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322850.0 ave 322850 max 322850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322850 Ave neighs/atom = 80.712500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.737641270111, Press = -0.114573398957597 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13083.103 -13083.103 -13256.725 -13256.725 335.88378 335.88378 67525.413 67525.413 288.30159 288.30159 78000 -13095.063 -13095.063 -13263.203 -13263.203 325.27757 325.27757 67530.3 67530.3 -315.27499 -315.27499 Loop time of 78.5517 on 1 procs for 1000 steps with 4000 atoms Performance: 1.100 ns/day, 21.820 hours/ns, 12.730 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.341 | 78.341 | 78.341 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035855 | 0.035855 | 0.035855 | 0.0 | 0.05 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.1574 | 0.1574 | 0.1574 | 0.0 | 0.20 Other | | 0.01774 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322906.0 ave 322906 max 322906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322906 Ave neighs/atom = 80.726500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.723435323285, Press = 0.046082779634671 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13095.063 -13095.063 -13263.203 -13263.203 325.27757 325.27757 67530.3 67530.3 -315.27499 -315.27499 79000 -13086.483 -13086.483 -13259.903 -13259.903 335.49235 335.49235 67484.395 67484.395 534.86938 534.86938 Loop time of 79.249 on 1 procs for 1000 steps with 4000 atoms Performance: 1.090 ns/day, 22.014 hours/ns, 12.618 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.036 | 79.036 | 79.036 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036132 | 0.036132 | 0.036132 | 0.0 | 0.05 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.15853 | 0.15853 | 0.15853 | 0.0 | 0.20 Other | | 0.01788 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323158.0 ave 323158 max 323158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323158 Ave neighs/atom = 80.789500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.712978553335, Press = -0.13866075688393 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13086.483 -13086.483 -13259.903 -13259.903 335.49235 335.49235 67484.395 67484.395 534.86938 534.86938 80000 -13087.459 -13087.459 -13260.394 -13260.394 334.55354 334.55354 67653.996 67653.996 -1434.3606 -1434.3606 Loop time of 79.6583 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.127 hours/ns, 12.554 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.447 | 79.447 | 79.447 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036123 | 0.036123 | 0.036123 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.15774 | 0.15774 | 0.15774 | 0.0 | 0.20 Other | | 0.01773 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323076.0 ave 323076 max 323076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323076 Ave neighs/atom = 80.769000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.724307255627, Press = -0.100375551326385 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13087.459 -13087.459 -13260.394 -13260.394 334.55354 334.55354 67653.996 67653.996 -1434.3606 -1434.3606 81000 -13090.192 -13090.192 -13262.144 -13262.144 332.65354 332.65354 67420 67420 1066.2777 1066.2777 Loop time of 79.2859 on 1 procs for 1000 steps with 4000 atoms Performance: 1.090 ns/day, 22.024 hours/ns, 12.613 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.073 | 79.073 | 79.073 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03602 | 0.03602 | 0.03602 | 0.0 | 0.05 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.15867 | 0.15867 | 0.15867 | 0.0 | 0.20 Other | | 0.01789 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322548.0 ave 322548 max 322548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322548 Ave neighs/atom = 80.637000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.694933860497, Press = 0.319234971649858 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13090.192 -13090.192 -13262.144 -13262.144 332.65354 332.65354 67420 67420 1066.2777 1066.2777 82000 -13090.392 -13090.392 -13256.869 -13256.869 322.06139 322.06139 67561.95 67561.95 -206.11901 -206.11901 Loop time of 79.0945 on 1 procs for 1000 steps with 4000 atoms Performance: 1.092 ns/day, 21.971 hours/ns, 12.643 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.883 | 78.883 | 78.883 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035935 | 0.035935 | 0.035935 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.15754 | 0.15754 | 0.15754 | 0.0 | 0.20 Other | | 0.01771 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323298.0 ave 323298 max 323298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323298 Ave neighs/atom = 80.824500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.696940860109, Press = -0.405460915428707 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13090.392 -13090.392 -13256.869 -13256.869 322.06139 322.06139 67561.95 67561.95 -206.11901 -206.11901 83000 -13085.231 -13085.231 -13257.251 -13257.251 332.78396 332.78396 67538.207 67538.207 101.14328 101.14328 Loop time of 80.4829 on 1 procs for 1000 steps with 4000 atoms Performance: 1.074 ns/day, 22.356 hours/ns, 12.425 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.269 | 80.269 | 80.269 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036483 | 0.036483 | 0.036483 | 0.0 | 0.05 Output | 6.17e-05 | 6.17e-05 | 6.17e-05 | 0.0 | 0.00 Modify | 0.15942 | 0.15942 | 0.15942 | 0.0 | 0.20 Other | | 0.01801 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322950.0 ave 322950 max 322950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322950 Ave neighs/atom = 80.737500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.695334188607, Press = 0.333584300501632 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13085.231 -13085.231 -13257.251 -13257.251 332.78396 332.78396 67538.207 67538.207 101.14328 101.14328 84000 -13088.221 -13088.221 -13258.701 -13258.701 329.80367 329.80367 67509.199 67509.199 263.42604 263.42604 Loop time of 79.8645 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.185 hours/ns, 12.521 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.653 | 79.653 | 79.653 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036303 | 0.036303 | 0.036303 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.15765 | 0.15765 | 0.15765 | 0.0 | 0.20 Other | | 0.01786 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322854.0 ave 322854 max 322854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322854 Ave neighs/atom = 80.713500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.715554157358, Press = -0.176227355704018 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13088.221 -13088.221 -13258.701 -13258.701 329.80367 329.80367 67509.199 67509.199 263.42604 263.42604 85000 -13086.991 -13086.991 -13258.464 -13258.464 331.72507 331.72507 67555.892 67555.892 -185.30711 -185.30711 Loop time of 79.9471 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.208 hours/ns, 12.508 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 | 79.735 | 79.735 | 79.735 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03599 | 0.03599 | 0.03599 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.15816 | 0.15816 | 0.15816 | 0.0 | 0.20 Other | | 0.01775 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323060.0 ave 323060 max 323060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323060 Ave neighs/atom = 80.765000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.720038326812, Press = 0.00682808975048064 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13086.991 -13086.991 -13258.464 -13258.464 331.72507 331.72507 67555.892 67555.892 -185.30711 -185.30711 86000 -13083.261 -13083.261 -13256.491 -13256.491 335.1245 335.1245 67512.575 67512.575 425.51736 425.51736 Loop time of 80.2486 on 1 procs for 1000 steps with 4000 atoms Performance: 1.077 ns/day, 22.291 hours/ns, 12.461 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.036 | 80.036 | 80.036 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036459 | 0.036459 | 0.036459 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.15844 | 0.15844 | 0.15844 | 0.0 | 0.20 Other | | 0.01795 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322918.0 ave 322918 max 322918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322918 Ave neighs/atom = 80.729500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.727762149796, Press = -0.116183063577622 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13083.261 -13083.261 -13256.491 -13256.491 335.1245 335.1245 67512.575 67512.575 425.51736 425.51736 87000 -13090.419 -13090.419 -13260.031 -13260.031 328.12664 328.12664 67565.452 67565.452 -452.93754 -452.93754 Loop time of 79.633 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.120 hours/ns, 12.558 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.421 | 79.421 | 79.421 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036005 | 0.036005 | 0.036005 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.15855 | 0.15855 | 0.15855 | 0.0 | 0.20 Other | | 0.01786 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323206.0 ave 323206 max 323206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323206 Ave neighs/atom = 80.801500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.733730125831, Press = -0.186760133459598 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13090.419 -13090.419 -13260.031 -13260.031 328.12664 328.12664 67565.452 67565.452 -452.93754 -452.93754 88000 -13086.632 -13086.632 -13257.104 -13257.104 329.79044 329.79044 67464.307 67464.307 856.15306 856.15306 Loop time of 79.8352 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.176 hours/ns, 12.526 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.621 | 79.621 | 79.621 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036371 | 0.036371 | 0.036371 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.15972 | 0.15972 | 0.15972 | 0.0 | 0.20 Other | | 0.01791 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322992.0 ave 322992 max 322992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322992 Ave neighs/atom = 80.748000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.73484272502, Press = 0.10386278007066 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13086.632 -13086.632 -13257.104 -13257.104 329.79044 329.79044 67464.307 67464.307 856.15306 856.15306 89000 -13089.375 -13089.375 -13259.523 -13259.523 329.16283 329.16283 67581.362 67581.362 -576.28879 -576.28879 Loop time of 80.2066 on 1 procs for 1000 steps with 4000 atoms Performance: 1.077 ns/day, 22.280 hours/ns, 12.468 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.993 | 79.993 | 79.993 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036227 | 0.036227 | 0.036227 | 0.0 | 0.05 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.15922 | 0.15922 | 0.15922 | 0.0 | 0.20 Other | | 0.01793 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323304.0 ave 323304 max 323304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323304 Ave neighs/atom = 80.826000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.741826654531, Press = -0.449896699051642 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13089.375 -13089.375 -13259.523 -13259.523 329.16283 329.16283 67581.362 67581.362 -576.28879 -576.28879 90000 -13088.203 -13088.203 -13258.391 -13258.391 329.23947 329.23947 67489.166 67489.166 492.36873 492.36873 Loop time of 80.1437 on 1 procs for 1000 steps with 4000 atoms Performance: 1.078 ns/day, 22.262 hours/ns, 12.478 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.932 | 79.932 | 79.932 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035853 | 0.035853 | 0.035853 | 0.0 | 0.04 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.15803 | 0.15803 | 0.15803 | 0.0 | 0.20 Other | | 0.01782 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322822.0 ave 322822 max 322822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322822 Ave neighs/atom = 80.705500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.740580424975, Press = 0.380145918039376 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13088.203 -13088.203 -13258.391 -13258.391 329.23947 329.23947 67489.166 67489.166 492.36873 492.36873 91000 -13087.97 -13087.97 -13261.516 -13261.516 335.7367 335.7367 67540.709 67540.709 -213.24513 -213.24513 Loop time of 79.2313 on 1 procs for 1000 steps with 4000 atoms Performance: 1.090 ns/day, 22.009 hours/ns, 12.621 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.021 | 79.021 | 79.021 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035814 | 0.035814 | 0.035814 | 0.0 | 0.05 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.15705 | 0.15705 | 0.15705 | 0.0 | 0.20 Other | | 0.01769 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323196.0 ave 323196 max 323196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323196 Ave neighs/atom = 80.799000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.750480857534, Press = -0.532802734579505 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13087.97 -13087.97 -13261.516 -13261.516 335.7367 335.7367 67540.709 67540.709 -213.24513 -213.24513 92000 -13082.521 -13082.521 -13256.765 -13256.765 337.08696 337.08696 67589.753 67589.753 -420.21796 -420.21796 Loop time of 79.5107 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.086 hours/ns, 12.577 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.3 | 79.3 | 79.3 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035798 | 0.035798 | 0.035798 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.15728 | 0.15728 | 0.15728 | 0.0 | 0.20 Other | | 0.01789 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322966.0 ave 322966 max 322966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322966 Ave neighs/atom = 80.741500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.765541461773, Press = 0.237348999141994 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13082.521 -13082.521 -13256.765 -13256.765 337.08696 337.08696 67589.753 67589.753 -420.21796 -420.21796 93000 -13086.895 -13086.895 -13260.131 -13260.131 335.13581 335.13581 67510.946 67510.946 122.25574 122.25574 Loop time of 79.7188 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.144 hours/ns, 12.544 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.506 | 79.506 | 79.506 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037421 | 0.037421 | 0.037421 | 0.0 | 0.05 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.15763 | 0.15763 | 0.15763 | 0.0 | 0.20 Other | | 0.01813 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322742.0 ave 322742 max 322742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322742 Ave neighs/atom = 80.685500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.769354455229, Press = -0.221789769178756 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13086.895 -13086.895 -13260.131 -13260.131 335.13581 335.13581 67510.946 67510.946 122.25574 122.25574 94000 -13087.769 -13087.769 -13257.497 -13257.497 328.35033 328.35033 67534.37 67534.37 40.779648 40.779648 Loop time of 79.4736 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.076 hours/ns, 12.583 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.261 | 79.261 | 79.261 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03625 | 0.03625 | 0.03625 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.15819 | 0.15819 | 0.15819 | 0.0 | 0.20 Other | | 0.01797 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322998.0 ave 322998 max 322998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322998 Ave neighs/atom = 80.749500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.749886786793, Press = -0.121026845980945 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13087.769 -13087.769 -13257.497 -13257.497 328.35033 328.35033 67534.37 67534.37 40.779648 40.779648 95000 -13083.548 -13083.548 -13258.333 -13258.333 338.1332 338.1332 67546.23 67546.23 -41.60739 -41.60739 Loop time of 79.4425 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.067 hours/ns, 12.588 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.231 | 79.231 | 79.231 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036089 | 0.036089 | 0.036089 | 0.0 | 0.05 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.15778 | 0.15778 | 0.15778 | 0.0 | 0.20 Other | | 0.01773 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322940.0 ave 322940 max 322940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322940 Ave neighs/atom = 80.735000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.736899281675, Press = -0.0350681194506882 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13083.548 -13083.548 -13258.333 -13258.333 338.1332 338.1332 67546.23 67546.23 -41.60739 -41.60739 96000 -13089.785 -13089.785 -13262.713 -13262.713 334.54094 334.54094 67581.955 67581.955 -776.31354 -776.31354 Loop time of 78.7026 on 1 procs for 1000 steps with 4000 atoms Performance: 1.098 ns/day, 21.862 hours/ns, 12.706 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.491 | 78.491 | 78.491 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036012 | 0.036012 | 0.036012 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.15763 | 0.15763 | 0.15763 | 0.0 | 0.20 Other | | 0.01778 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322978.0 ave 322978 max 322978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322978 Ave neighs/atom = 80.744500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.741093486769, Press = -0.133875948681151 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13089.785 -13089.785 -13262.713 -13262.713 334.54094 334.54094 67581.955 67581.955 -776.31354 -776.31354 97000 -13086.364 -13086.364 -13257.362 -13257.362 330.80754 330.80754 67452.56 67452.56 1023.9118 1023.9118 Loop time of 79.3407 on 1 procs for 1000 steps with 4000 atoms Performance: 1.089 ns/day, 22.039 hours/ns, 12.604 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.13 | 79.13 | 79.13 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035973 | 0.035973 | 0.035973 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.15723 | 0.15723 | 0.15723 | 0.0 | 0.20 Other | | 0.01767 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322728.0 ave 322728 max 322728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322728 Ave neighs/atom = 80.682000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.764331469342, Press = 0.190829329924061 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13086.364 -13086.364 -13257.362 -13257.362 330.80754 330.80754 67452.56 67452.56 1023.9118 1023.9118 98000 -13084.621 -13084.621 -13257.18 -13257.18 333.82623 333.82623 67606.859 67606.859 -705.62724 -705.62724 Loop time of 79.6219 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.117 hours/ns, 12.559 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 | 79.41 | 79.41 | 79.41 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036246 | 0.036246 | 0.036246 | 0.0 | 0.05 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.1575 | 0.1575 | 0.1575 | 0.0 | 0.20 Other | | 0.01775 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323294.0 ave 323294 max 323294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323294 Ave neighs/atom = 80.823500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.776365522954, Press = -0.527571544159964 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13084.621 -13084.621 -13257.18 -13257.18 333.82623 333.82623 67606.859 67606.859 -705.62724 -705.62724 99000 -13089 -13089 -13260.491 -13260.491 331.76245 331.76245 67501.134 67501.134 274.89055 274.89055 Loop time of 79.5825 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.106 hours/ns, 12.566 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.37 | 79.37 | 79.37 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036079 | 0.036079 | 0.036079 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.15815 | 0.15815 | 0.15815 | 0.0 | 0.20 Other | | 0.01777 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322756.0 ave 322756 max 322756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322756 Ave neighs/atom = 80.689000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.803885862078, Press = 0.2983830916503 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13089 -13089 -13260.491 -13260.491 331.76245 331.76245 67501.134 67501.134 274.89055 274.89055 100000 -13081.974 -13081.974 -13257.025 -13257.025 338.64755 338.64755 67553.031 67553.031 31.902056 31.902056 Loop time of 80.0129 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.226 hours/ns, 12.498 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.801 | 79.801 | 79.801 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036226 | 0.036226 | 0.036226 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.15786 | 0.15786 | 0.15786 | 0.0 | 0.20 Other | | 0.01783 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323002.0 ave 323002 max 323002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323002 Ave neighs/atom = 80.750500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.82116747842, Press = -0.267278806577317 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13081.974 -13081.974 -13257.025 -13257.025 338.64755 338.64755 67553.031 67553.031 31.902056 31.902056 101000 -13088.342 -13088.342 -13259.3 -13259.3 330.7294 330.7294 67535.026 67535.026 -24.859588 -24.859588 Loop time of 79.493 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.081 hours/ns, 12.580 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.282 | 79.282 | 79.282 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035952 | 0.035952 | 0.035952 | 0.0 | 0.05 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.15738 | 0.15738 | 0.15738 | 0.0 | 0.20 Other | | 0.01796 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323038.0 ave 323038 max 323038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323038 Ave neighs/atom = 80.759500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.833172547444, Press = 0.0147018217872944 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13088.342 -13088.342 -13259.3 -13259.3 330.7294 330.7294 67535.026 67535.026 -24.859588 -24.859588 102000 -13085.987 -13085.987 -13257.314 -13257.314 331.44499 331.44499 67522.635 67522.635 230.91162 230.91162 Loop time of 80.5461 on 1 procs for 1000 steps with 4000 atoms Performance: 1.073 ns/day, 22.374 hours/ns, 12.415 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.333 | 80.333 | 80.333 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036172 | 0.036172 | 0.036172 | 0.0 | 0.04 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.15897 | 0.15897 | 0.15897 | 0.0 | 0.20 Other | | 0.01814 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322870.0 ave 322870 max 322870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322870 Ave neighs/atom = 80.717500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.82766236594, Press = -0.105195962164128 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13085.987 -13085.987 -13257.314 -13257.314 331.44499 331.44499 67522.635 67522.635 230.91162 230.91162 103000 -13089.047 -13089.047 -13262.419 -13262.419 335.39979 335.39979 67558.075 67558.075 -432.00331 -432.00331 Loop time of 79.8913 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.192 hours/ns, 12.517 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.679 | 79.679 | 79.679 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035975 | 0.035975 | 0.035975 | 0.0 | 0.05 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.15795 | 0.15795 | 0.15795 | 0.0 | 0.20 Other | | 0.01791 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323086.0 ave 323086 max 323086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323086 Ave neighs/atom = 80.771500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.830861494644, Press = -0.0439222625202326 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13089.047 -13089.047 -13262.419 -13262.419 335.39979 335.39979 67558.075 67558.075 -432.00331 -432.00331 104000 -13083.784 -13083.784 -13258.988 -13258.988 338.94422 338.94422 67462.041 67462.041 815.75917 815.75917 Loop time of 80.1514 on 1 procs for 1000 steps with 4000 atoms Performance: 1.078 ns/day, 22.264 hours/ns, 12.476 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.939 | 79.939 | 79.939 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036204 | 0.036204 | 0.036204 | 0.0 | 0.05 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.15822 | 0.15822 | 0.15822 | 0.0 | 0.20 Other | | 0.01798 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323016.0 ave 323016 max 323016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323016 Ave neighs/atom = 80.754000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.836958641303, Press = -0.147412176357285 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13083.784 -13083.784 -13258.988 -13258.988 338.94422 338.94422 67462.041 67462.041 815.75917 815.75917 105000 -13092.126 -13092.126 -13260.258 -13260.258 325.26189 325.26189 67626.426 67626.426 -1217.4646 -1217.4646 Loop time of 79.05 on 1 procs for 1000 steps with 4000 atoms Performance: 1.093 ns/day, 21.958 hours/ns, 12.650 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.839 | 78.839 | 78.839 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035935 | 0.035935 | 0.035935 | 0.0 | 0.05 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.1575 | 0.1575 | 0.1575 | 0.0 | 0.20 Other | | 0.01782 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323204.0 ave 323204 max 323204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323204 Ave neighs/atom = 80.801000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.834711436413, Press = -0.254022091715829 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13092.126 -13092.126 -13260.258 -13260.258 325.26189 325.26189 67626.426 67626.426 -1217.4646 -1217.4646 106000 -13085.705 -13085.705 -13258.797 -13258.797 334.85814 334.85814 67444.208 67444.208 1069.7734 1069.7734 Loop time of 79.1741 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 21.993 hours/ns, 12.630 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.963 | 78.963 | 78.963 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035986 | 0.035986 | 0.035986 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.15694 | 0.15694 | 0.15694 | 0.0 | 0.20 Other | | 0.01781 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322712.0 ave 322712 max 322712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322712 Ave neighs/atom = 80.678000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.82490068864, Press = 0.21776993978151 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13085.705 -13085.705 -13258.797 -13258.797 334.85814 334.85814 67444.208 67444.208 1069.7734 1069.7734 107000 -13085.86 -13085.86 -13259.572 -13259.572 336.05619 336.05619 67577.61 67577.61 -503.3538 -503.3538 Loop time of 79.9591 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.211 hours/ns, 12.506 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.747 | 79.747 | 79.747 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035926 | 0.035926 | 0.035926 | 0.0 | 0.04 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.15786 | 0.15786 | 0.15786 | 0.0 | 0.20 Other | | 0.01783 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323350.0 ave 323350 max 323350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323350 Ave neighs/atom = 80.837500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.812128218748, Press = -0.253975993117529 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13085.86 -13085.86 -13259.572 -13259.572 336.05619 336.05619 67577.61 67577.61 -503.3538 -503.3538 108000 -13086.679 -13086.679 -13259.852 -13259.852 335.01506 335.01506 67518.32 67518.32 146.20467 146.20467 Loop time of 79.0613 on 1 procs for 1000 steps with 4000 atoms Performance: 1.093 ns/day, 21.961 hours/ns, 12.648 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 | 78.85 | 78.85 | 78.85 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03596 | 0.03596 | 0.03596 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.15783 | 0.15783 | 0.15783 | 0.0 | 0.20 Other | | 0.01789 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322910.0 ave 322910 max 322910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322910 Ave neighs/atom = 80.727500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.814450842865, Press = -0.0040266651219785 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13086.679 -13086.679 -13259.852 -13259.852 335.01506 335.01506 67518.32 67518.32 146.20467 146.20467 109000 -13088.117 -13088.117 -13261.361 -13261.361 335.15199 335.15199 67538.022 67538.022 -181.93519 -181.93519 Loop time of 79.602 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.112 hours/ns, 12.562 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.39 | 79.39 | 79.39 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036238 | 0.036238 | 0.036238 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.15778 | 0.15778 | 0.15778 | 0.0 | 0.20 Other | | 0.01797 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323028.0 ave 323028 max 323028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323028 Ave neighs/atom = 80.757000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.816395440468, Press = -0.209750081632962 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13088.117 -13088.117 -13261.361 -13261.361 335.15199 335.15199 67538.022 67538.022 -181.93519 -181.93519 110000 -13084.894 -13084.894 -13261.869 -13261.869 342.36975 342.36975 67551.267 67551.267 -329.59167 -329.59167 Loop time of 78.4033 on 1 procs for 1000 steps with 4000 atoms Performance: 1.102 ns/day, 21.779 hours/ns, 12.755 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.194 | 78.194 | 78.194 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035823 | 0.035823 | 0.035823 | 0.0 | 0.05 Output | 4e-05 | 4e-05 | 4e-05 | 0.0 | 0.00 Modify | 0.15597 | 0.15597 | 0.15597 | 0.0 | 0.20 Other | | 0.0176 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323080.0 ave 323080 max 323080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323080 Ave neighs/atom = 80.770000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.815115773777, Press = -0.0502715157087273 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13084.894 -13084.894 -13261.869 -13261.869 342.36975 342.36975 67551.267 67551.267 -329.59167 -329.59167 111000 -13090.947 -13090.947 -13260.806 -13260.806 328.60283 328.60283 67501.144 67501.144 273.45488 273.45488 Loop time of 80.1203 on 1 procs for 1000 steps with 4000 atoms Performance: 1.078 ns/day, 22.256 hours/ns, 12.481 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.907 | 79.907 | 79.907 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036226 | 0.036226 | 0.036226 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.15912 | 0.15912 | 0.15912 | 0.0 | 0.20 Other | | 0.01794 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322980.0 ave 322980 max 322980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322980 Ave neighs/atom = 80.745000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.79680210795, Press = -0.214331713265788 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13090.947 -13090.947 -13260.806 -13260.806 328.60283 328.60283 67501.144 67501.144 273.45488 273.45488 112000 -13083.595 -13083.595 -13257.301 -13257.301 336.04577 336.04577 67572.475 67572.475 -265.52867 -265.52867 Loop time of 79.8655 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.185 hours/ns, 12.521 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.652 | 79.652 | 79.652 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036199 | 0.036199 | 0.036199 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.15963 | 0.15963 | 0.15963 | 0.0 | 0.20 Other | | 0.0178 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323112.0 ave 323112 max 323112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323112 Ave neighs/atom = 80.778000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.791761938435, Press = -0.0944004621728562 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13083.595 -13083.595 -13257.301 -13257.301 336.04577 336.04577 67572.475 67572.475 -265.52867 -265.52867 113000 -13087.073 -13087.073 -13260.019 -13260.019 334.57534 334.57534 67525.684 67525.684 85.251427 85.251427 Loop time of 80.0426 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.234 hours/ns, 12.493 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.83 | 79.83 | 79.83 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03602 | 0.03602 | 0.03602 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.15828 | 0.15828 | 0.15828 | 0.0 | 0.20 Other | | 0.01783 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322914.0 ave 322914 max 322914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322914 Ave neighs/atom = 80.728500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.798379186429, Press = -0.146344874343645 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13087.073 -13087.073 -13260.019 -13260.019 334.57534 334.57534 67525.684 67525.684 85.251427 85.251427 114000 -13088.84 -13088.84 -13258.651 -13258.651 328.51111 328.51111 67542.245 67542.245 -107.16794 -107.16794 Loop time of 78.378 on 1 procs for 1000 steps with 4000 atoms Performance: 1.102 ns/day, 21.772 hours/ns, 12.759 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.168 | 78.168 | 78.168 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036071 | 0.036071 | 0.036071 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.15662 | 0.15662 | 0.15662 | 0.0 | 0.20 Other | | 0.01769 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322992.0 ave 322992 max 322992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322992 Ave neighs/atom = 80.748000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.793663146053, Press = -0.161987503953777 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13088.84 -13088.84 -13258.651 -13258.651 328.51111 328.51111 67542.245 67542.245 -107.16794 -107.16794 115000 -13086.066 -13086.066 -13259.422 -13259.422 335.36875 335.36875 67554.696 67554.696 -222.12567 -222.12567 Loop time of 80.7373 on 1 procs for 1000 steps with 4000 atoms Performance: 1.070 ns/day, 22.427 hours/ns, 12.386 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 | 80.523 | 80.523 | 80.523 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036758 | 0.036758 | 0.036758 | 0.0 | 0.05 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.15959 | 0.15959 | 0.15959 | 0.0 | 0.20 Other | | 0.01807 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323004.0 ave 323004 max 323004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323004 Ave neighs/atom = 80.751000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.801032635732, Press = -0.0643186743316065 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13086.066 -13086.066 -13259.422 -13259.422 335.36875 335.36875 67554.696 67554.696 -222.12567 -222.12567 116000 -13088.181 -13088.181 -13262.316 -13262.316 336.87508 336.87508 67515.194 67515.194 -15.111766 -15.111766 Loop time of 79.7911 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.164 hours/ns, 12.533 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.579 | 79.579 | 79.579 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036015 | 0.036015 | 0.036015 | 0.0 | 0.05 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.15795 | 0.15795 | 0.15795 | 0.0 | 0.20 Other | | 0.01789 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322982.0 ave 322982 max 322982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322982 Ave neighs/atom = 80.745500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.80272842008, Press = -0.113135558711482 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13088.181 -13088.181 -13262.316 -13262.316 336.87508 336.87508 67515.194 67515.194 -15.111766 -15.111766 117000 -13086.323 -13086.323 -13258.648 -13258.648 333.37377 333.37377 67577.004 67577.004 -436.25253 -436.25253 Loop time of 79.1814 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 21.995 hours/ns, 12.629 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 | 78.97 | 78.97 | 78.97 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035903 | 0.035903 | 0.035903 | 0.0 | 0.05 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.15803 | 0.15803 | 0.15803 | 0.0 | 0.20 Other | | 0.01772 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322932.0 ave 322932 max 322932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322932 Ave neighs/atom = 80.733000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.804664559579, Press = -0.272753276265304 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -13086.323 -13086.323 -13258.648 -13258.648 333.37377 333.37377 67577.004 67577.004 -436.25253 -436.25253 118000 -13090.619 -13090.619 -13259.02 -13259.02 325.78337 325.78337 67475.35 67475.35 611.5918 611.5918 Loop time of 79.4607 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.072 hours/ns, 12.585 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.249 | 79.249 | 79.249 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035994 | 0.035994 | 0.035994 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.15741 | 0.15741 | 0.15741 | 0.0 | 0.20 Other | | 0.01777 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322978.0 ave 322978 max 322978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322978 Ave neighs/atom = 80.744500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.814063388159, Press = 0.126413377464719 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -13090.619 -13090.619 -13259.02 -13259.02 325.78337 325.78337 67475.35 67475.35 611.5918 611.5918 119000 -13091.352 -13091.352 -13262.923 -13262.923 331.91572 331.91572 67502.226 67502.226 160.82068 160.82068 Loop time of 79.8755 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.188 hours/ns, 12.519 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.661 | 79.661 | 79.661 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037507 | 0.037507 | 0.037507 | 0.0 | 0.05 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.15862 | 0.15862 | 0.15862 | 0.0 | 0.20 Other | | 0.01801 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323314.0 ave 323314 max 323314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323314 Ave neighs/atom = 80.828500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.811184131003, Press = -0.511989440955026 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -13091.352 -13091.352 -13262.923 -13262.923 331.91572 331.91572 67502.226 67502.226 160.82068 160.82068 120000 -13086.362 -13086.362 -13258.445 -13258.445 332.90675 332.90675 67569.24 67569.24 -330.61899 -330.61899 Loop time of 79.8692 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.186 hours/ns, 12.520 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.657 | 79.657 | 79.657 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03628 | 0.03628 | 0.03628 | 0.0 | 0.05 Output | 2.65e-05 | 2.65e-05 | 2.65e-05 | 0.0 | 0.00 Modify | 0.15772 | 0.15772 | 0.15772 | 0.0 | 0.20 Other | | 0.01788 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323102.0 ave 323102 max 323102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323102 Ave neighs/atom = 80.775500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.799291646176, Press = 0.244660077630592 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -13086.362 -13086.362 -13258.445 -13258.445 332.90675 332.90675 67569.24 67569.24 -330.61899 -330.61899 121000 -13091.55 -13091.55 -13261.833 -13261.833 329.42451 329.42451 67503.279 67503.279 94.592293 94.592293 Loop time of 79.3413 on 1 procs for 1000 steps with 4000 atoms Performance: 1.089 ns/day, 22.039 hours/ns, 12.604 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.128 | 79.128 | 79.128 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038437 | 0.038437 | 0.038437 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.15709 | 0.15709 | 0.15709 | 0.0 | 0.20 Other | | 0.01783 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322864.0 ave 322864 max 322864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322864 Ave neighs/atom = 80.716000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.796175593802, Press = -0.325033855880846 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -13091.55 -13091.55 -13261.833 -13261.833 329.42451 329.42451 67503.279 67503.279 94.592293 94.592293 122000 -13085.17 -13085.17 -13256.919 -13256.919 332.26029 332.26029 67565.722 67565.722 -222.06274 -222.06274 Loop time of 79.5248 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.090 hours/ns, 12.575 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 | 79.313 | 79.313 | 79.313 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036302 | 0.036302 | 0.036302 | 0.0 | 0.05 Output | 7.29e-05 | 7.29e-05 | 7.29e-05 | 0.0 | 0.00 Modify | 0.15802 | 0.15802 | 0.15802 | 0.0 | 0.20 Other | | 0.01772 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323276.0 ave 323276 max 323276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323276 Ave neighs/atom = 80.819000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.781013530416, Press = -0.108117336427592 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -13085.17 -13085.17 -13256.919 -13256.919 332.26029 332.26029 67565.722 67565.722 -222.06274 -222.06274 123000 -13082.847 -13082.847 -13256.696 -13256.696 336.32282 336.32282 67538.858 67538.858 176.41896 176.41896 Loop time of 79.571 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.103 hours/ns, 12.567 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 | 79.36 | 79.36 | 79.36 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035955 | 0.035955 | 0.035955 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.15756 | 0.15756 | 0.15756 | 0.0 | 0.20 Other | | 0.01777 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322902.0 ave 322902 max 322902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322902 Ave neighs/atom = 80.725500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.779579145703, Press = -0.120282913536215 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -13082.847 -13082.847 -13256.696 -13256.696 336.32282 336.32282 67538.858 67538.858 176.41896 176.41896 124000 -13089.4 -13089.4 -13260.763 -13260.763 331.51518 331.51518 67539.406 67539.406 -219.90733 -219.90733 Loop time of 79.919 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.200 hours/ns, 12.513 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.706 | 79.706 | 79.706 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036025 | 0.036025 | 0.036025 | 0.0 | 0.05 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.15927 | 0.15927 | 0.15927 | 0.0 | 0.20 Other | | 0.01797 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323000.0 ave 323000 max 323000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323000 Ave neighs/atom = 80.750000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.793270752308, Press = -0.158784493268425 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -13089.4 -13089.4 -13260.763 -13260.763 331.51518 331.51518 67539.406 67539.406 -219.90733 -219.90733 125000 -13085.578 -13085.578 -13258.126 -13258.126 333.80667 333.80667 67483.598 67483.598 686.7063 686.7063 Loop time of 79.3766 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.049 hours/ns, 12.598 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.163 | 79.163 | 79.163 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036042 | 0.036042 | 0.036042 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.15993 | 0.15993 | 0.15993 | 0.0 | 0.20 Other | | 0.01776 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322904.0 ave 322904 max 322904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322904 Ave neighs/atom = 80.726000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.809754946113, Press = 0.043721902842921 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -13085.578 -13085.578 -13258.126 -13258.126 333.80667 333.80667 67483.598 67483.598 686.7063 686.7063 126000 -13087.839 -13087.839 -13256.284 -13256.284 325.86748 325.86748 67574.67 67574.67 -321.7325 -321.7325 Loop time of 79.9014 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.195 hours/ns, 12.515 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.69 | 79.69 | 79.69 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035931 | 0.035931 | 0.035931 | 0.0 | 0.04 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.15776 | 0.15776 | 0.15776 | 0.0 | 0.20 Other | | 0.01789 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323108.0 ave 323108 max 323108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323108 Ave neighs/atom = 80.777000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.828513778677, Press = -0.425690666420152 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -13087.839 -13087.839 -13256.284 -13256.284 325.86748 325.86748 67574.67 67574.67 -321.7325 -321.7325 127000 -13083.84 -13083.84 -13256.453 -13256.453 333.93299 333.93299 67542.198 67542.198 141.15401 141.15401 Loop time of 79.2868 on 1 procs for 1000 steps with 4000 atoms Performance: 1.090 ns/day, 22.024 hours/ns, 12.612 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.075 | 79.075 | 79.075 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036088 | 0.036088 | 0.036088 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.15775 | 0.15775 | 0.15775 | 0.0 | 0.20 Other | | 0.01786 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322910.0 ave 322910 max 322910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322910 Ave neighs/atom = 80.727500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.836809351854, Press = 0.209419187639399 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -13083.84 -13083.84 -13256.453 -13256.453 333.93299 333.93299 67542.198 67542.198 141.15401 141.15401 128000 -13087.788 -13087.788 -13261.416 -13261.416 335.89519 335.89519 67472.914 67472.914 588.89094 588.89094 Loop time of 80.022 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.228 hours/ns, 12.497 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.81 | 79.81 | 79.81 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036304 | 0.036304 | 0.036304 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.15826 | 0.15826 | 0.15826 | 0.0 | 0.20 Other | | 0.01785 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323108.0 ave 323108 max 323108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323108 Ave neighs/atom = 80.777000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.845135471098, Press = -0.456636078927996 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -13087.788 -13087.788 -13261.416 -13261.416 335.89519 335.89519 67472.914 67472.914 588.89094 588.89094 129000 -13086.699 -13086.699 -13259.798 -13259.798 334.87271 334.87271 67593.887 67593.887 -717.98493 -717.98493 Loop time of 79.6918 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.137 hours/ns, 12.548 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.48 | 79.48 | 79.48 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036215 | 0.036215 | 0.036215 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.15798 | 0.15798 | 0.15798 | 0.0 | 0.20 Other | | 0.01784 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323136.0 ave 323136 max 323136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323136 Ave neighs/atom = 80.784000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.829534743049, Press = 0.127747769324807 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -13086.699 -13086.699 -13259.798 -13259.798 334.87271 334.87271 67593.887 67593.887 -717.98493 -717.98493 130000 -13088.945 -13088.945 -13261.135 -13261.135 333.11279 333.11279 67476.86 67476.86 511.90232 511.90232 Loop time of 80.0671 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.241 hours/ns, 12.490 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.855 | 79.855 | 79.855 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03609 | 0.03609 | 0.03609 | 0.0 | 0.05 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.15844 | 0.15844 | 0.15844 | 0.0 | 0.20 Other | | 0.01789 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322780.0 ave 322780 max 322780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322780 Ave neighs/atom = 80.695000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83904778975, Press = -0.217670082195255 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -13088.945 -13088.945 -13261.135 -13261.135 333.11279 333.11279 67476.86 67476.86 511.90232 511.90232 131000 -13084.03 -13084.03 -13255.201 -13255.201 331.14112 331.14112 67599.971 67599.971 -457.79427 -457.79427 Loop time of 80.0003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.222 hours/ns, 12.500 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.785 | 79.785 | 79.785 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036115 | 0.036115 | 0.036115 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.1609 | 0.1609 | 0.1609 | 0.0 | 0.20 Other | | 0.01798 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323180.0 ave 323180 max 323180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323180 Ave neighs/atom = 80.795000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.848685852837, Press = -0.16679855806986 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -13084.03 -13084.03 -13255.201 -13255.201 331.14112 331.14112 67599.971 67599.971 -457.79427 -457.79427 132000 -13089.921 -13089.921 -13261.954 -13261.954 332.80902 332.80902 67510.023 67510.023 62.855206 62.855206 Loop time of 79.6577 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.127 hours/ns, 12.554 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.446 | 79.446 | 79.446 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035798 | 0.035798 | 0.035798 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.15792 | 0.15792 | 0.15792 | 0.0 | 0.20 Other | | 0.01778 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322768.0 ave 322768 max 322768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322768 Ave neighs/atom = 80.692000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.844777583182, Press = -0.0566459671422308 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -13089.921 -13089.921 -13261.954 -13261.954 332.80902 332.80902 67510.023 67510.023 62.855206 62.855206 133000 -13083.905 -13083.905 -13259.692 -13259.692 340.07186 340.07186 67564.195 67564.195 -278.87001 -278.87001 Loop time of 79.3235 on 1 procs for 1000 steps with 4000 atoms Performance: 1.089 ns/day, 22.034 hours/ns, 12.607 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 | 79.111 | 79.111 | 79.111 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035989 | 0.035989 | 0.035989 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.15874 | 0.15874 | 0.15874 | 0.0 | 0.20 Other | | 0.01782 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322996.0 ave 322996 max 322996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322996 Ave neighs/atom = 80.749000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.841823483997, Press = -0.131474966987915 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -13083.905 -13083.905 -13259.692 -13259.692 340.07186 340.07186 67564.195 67564.195 -278.87001 -278.87001 134000 -13088.808 -13088.808 -13259.262 -13259.262 329.7542 329.7542 67500.621 67500.621 359.38919 359.38919 Loop time of 78.6266 on 1 procs for 1000 steps with 4000 atoms Performance: 1.099 ns/day, 21.841 hours/ns, 12.718 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.417 | 78.417 | 78.417 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035773 | 0.035773 | 0.035773 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.15647 | 0.15647 | 0.15647 | 0.0 | 0.20 Other | | 0.01764 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322798.0 ave 322798 max 322798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322798 Ave neighs/atom = 80.699500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.844802414359, Press = -0.211005671173359 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -13088.808 -13088.808 -13259.262 -13259.262 329.7542 329.7542 67500.621 67500.621 359.38919 359.38919 135000 -13084.302 -13084.302 -13254.895 -13254.895 330.02449 330.02449 67614.752 67614.752 -686.89701 -686.89701 Loop time of 79.191 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 21.998 hours/ns, 12.628 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.977 | 78.977 | 78.977 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03624 | 0.03624 | 0.03624 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.15944 | 0.15944 | 0.15944 | 0.0 | 0.20 Other | | 0.01796 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323032.0 ave 323032 max 323032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323032 Ave neighs/atom = 80.758000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850690220641, Press = -0.114679788033338 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -13084.302 -13084.302 -13254.895 -13254.895 330.02449 330.02449 67614.752 67614.752 -686.89701 -686.89701 136000 -13092.988 -13092.988 -13262.579 -13262.579 328.0864 328.0864 67400.293 67400.293 1226.8272 1226.8272 Loop time of 79.202 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 22.001 hours/ns, 12.626 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.991 | 78.991 | 78.991 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036106 | 0.036106 | 0.036106 | 0.0 | 0.05 Output | 2.63e-05 | 2.63e-05 | 2.63e-05 | 0.0 | 0.00 Modify | 0.15762 | 0.15762 | 0.15762 | 0.0 | 0.20 Other | | 0.01772 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322788.0 ave 322788 max 322788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322788 Ave neighs/atom = 80.697000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.841615974761, Press = -0.123348035893749 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -13092.988 -13092.988 -13262.579 -13262.579 328.0864 328.0864 67400.293 67400.293 1226.8272 1226.8272 137000 -13086.374 -13086.374 -13260.584 -13260.584 337.02146 337.02146 67660.769 67660.769 -1497.9688 -1497.9688 Loop time of 79.5862 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.107 hours/ns, 12.565 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.375 | 79.375 | 79.375 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035924 | 0.035924 | 0.035924 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.15773 | 0.15773 | 0.15773 | 0.0 | 0.20 Other | | 0.01768 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323426.0 ave 323426 max 323426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323426 Ave neighs/atom = 80.856500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.833729653764, Press = -0.278753273055938 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -13086.374 -13086.374 -13260.584 -13260.584 337.02146 337.02146 67660.769 67660.769 -1497.9688 -1497.9688 138000 -13090.355 -13090.355 -13262.141 -13262.141 332.3317 332.3317 67451.441 67451.441 696.55485 696.55485 Loop time of 79.7668 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.157 hours/ns, 12.537 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.554 | 79.554 | 79.554 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035943 | 0.035943 | 0.035943 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.15789 | 0.15789 | 0.15789 | 0.0 | 0.20 Other | | 0.01887 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322748.0 ave 322748 max 322748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322748 Ave neighs/atom = 80.687000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.827903240445, Press = 0.0805049991309168 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -13090.355 -13090.355 -13262.141 -13262.141 332.3317 332.3317 67451.441 67451.441 696.55485 696.55485 139000 -13084.969 -13084.969 -13257.032 -13257.032 332.86851 332.86851 67560.091 67560.091 -114.76104 -114.76104 Loop time of 79.4193 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.061 hours/ns, 12.591 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.205 | 79.205 | 79.205 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036124 | 0.036124 | 0.036124 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.1608 | 0.1608 | 0.1608 | 0.0 | 0.20 Other | | 0.01769 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323088.0 ave 323088 max 323088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323088 Ave neighs/atom = 80.772000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.828778780306, Press = -0.215471015471067 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -13084.969 -13084.969 -13257.032 -13257.032 332.86851 332.86851 67560.091 67560.091 -114.76104 -114.76104 140000 -13088.62 -13088.62 -13261.012 -13261.012 333.50304 333.50304 67530.957 67530.957 -97.576915 -97.576915 Loop time of 80.2048 on 1 procs for 1000 steps with 4000 atoms Performance: 1.077 ns/day, 22.279 hours/ns, 12.468 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.993 | 79.993 | 79.993 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036133 | 0.036133 | 0.036133 | 0.0 | 0.05 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.15813 | 0.15813 | 0.15813 | 0.0 | 0.20 Other | | 0.01782 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322960.0 ave 322960 max 322960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322960 Ave neighs/atom = 80.740000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.843208649627, Press = -0.0461275656688343 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -13088.62 -13088.62 -13261.012 -13261.012 333.50304 333.50304 67530.957 67530.957 -97.576915 -97.576915 141000 -13081.701 -13081.701 -13257.658 -13257.658 340.40014 340.40014 67517.435 67517.435 326.26441 326.26441 Loop time of 79.6585 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.127 hours/ns, 12.554 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.446 | 79.446 | 79.446 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036109 | 0.036109 | 0.036109 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.15781 | 0.15781 | 0.15781 | 0.0 | 0.20 Other | | 0.01875 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323030.0 ave 323030 max 323030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323030 Ave neighs/atom = 80.757500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.854953623359, Press = -0.344536936745401 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -13081.701 -13081.701 -13257.658 -13257.658 340.40014 340.40014 67517.435 67517.435 326.26441 326.26441 142000 -13087.162 -13087.162 -13258.577 -13258.577 331.61449 331.61449 67621.005 67621.005 -1007.5903 -1007.5903 Loop time of 79.7289 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.147 hours/ns, 12.543 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.516 | 79.516 | 79.516 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036288 | 0.036288 | 0.036288 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.15842 | 0.15842 | 0.15842 | 0.0 | 0.20 Other | | 0.01778 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323138.0 ave 323138 max 323138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323138 Ave neighs/atom = 80.784500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859288809493, Press = -0.0709106969805086 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -13087.162 -13087.162 -13258.577 -13258.577 331.61449 331.61449 67621.005 67621.005 -1007.5903 -1007.5903 143000 -13084.692 -13084.692 -13264.728 -13264.728 348.29233 348.29233 67379.505 67379.505 1473.0558 1473.0558 Loop time of 79.6892 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.136 hours/ns, 12.549 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.478 | 79.478 | 79.478 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0359 | 0.0359 | 0.0359 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.15731 | 0.15731 | 0.15731 | 0.0 | 0.20 Other | | 0.01773 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322728.0 ave 322728 max 322728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322728 Ave neighs/atom = 80.682000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.856334893681, Press = -0.163582725735302 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -13084.692 -13084.692 -13264.728 -13264.728 348.29233 348.29233 67379.505 67379.505 1473.0558 1473.0558 144000 -13094.281 -13094.281 -13261.556 -13261.556 323.60476 323.60476 67615.943 67615.943 -1247.3293 -1247.3293 Loop time of 79.8364 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.177 hours/ns, 12.526 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.622 | 79.622 | 79.622 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037983 | 0.037983 | 0.037983 | 0.0 | 0.05 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.15878 | 0.15878 | 0.15878 | 0.0 | 0.20 Other | | 0.01793 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323352.0 ave 323352 max 323352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323352 Ave neighs/atom = 80.838000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850097175578, Press = -0.288381527924222 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -13094.281 -13094.281 -13261.556 -13261.556 323.60476 323.60476 67615.943 67615.943 -1247.3293 -1247.3293 145000 -13084.781 -13084.781 -13258.502 -13258.502 336.07446 336.07446 67484.273 67484.273 615.70515 615.70515 Loop time of 79.3928 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.054 hours/ns, 12.596 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 | 79.181 | 79.181 | 79.181 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036172 | 0.036172 | 0.036172 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.15752 | 0.15752 | 0.15752 | 0.0 | 0.20 Other | | 0.01765 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322722.0 ave 322722 max 322722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322722 Ave neighs/atom = 80.680500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.843604647938, Press = 0.0496367859644637 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -13084.781 -13084.781 -13258.502 -13258.502 336.07446 336.07446 67484.273 67484.273 615.70515 615.70515 146000 -13086.975 -13086.975 -13260.143 -13260.143 335.00631 335.00631 67553.188 67553.188 -281.77733 -281.77733 Loop time of 79.4709 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.075 hours/ns, 12.583 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.26 | 79.26 | 79.26 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035836 | 0.035836 | 0.035836 | 0.0 | 0.05 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.15756 | 0.15756 | 0.15756 | 0.0 | 0.20 Other | | 0.01776 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323086.0 ave 323086 max 323086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323086 Ave neighs/atom = 80.771500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.836712875879, Press = -0.25580404689466 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -13086.975 -13086.975 -13260.143 -13260.143 335.00631 335.00631 67553.188 67553.188 -281.77733 -281.77733 147000 -13085.571 -13085.571 -13258.514 -13258.514 334.57116 334.57116 67556.1 67556.1 -207.70287 -207.70287 Loop time of 79.2924 on 1 procs for 1000 steps with 4000 atoms Performance: 1.090 ns/day, 22.026 hours/ns, 12.612 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.08 | 79.08 | 79.08 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036203 | 0.036203 | 0.036203 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.15834 | 0.15834 | 0.15834 | 0.0 | 0.20 Other | | 0.01772 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322818.0 ave 322818 max 322818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322818 Ave neighs/atom = 80.704500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.831094667339, Press = -0.0681340959220274 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -13085.571 -13085.571 -13258.514 -13258.514 334.57116 334.57116 67556.1 67556.1 -207.70287 -207.70287 148000 -13089.552 -13089.552 -13262.138 -13262.138 333.87862 333.87862 67476.134 67476.134 480.09052 480.09052 Loop time of 78.5674 on 1 procs for 1000 steps with 4000 atoms Performance: 1.100 ns/day, 21.824 hours/ns, 12.728 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.357 | 78.357 | 78.357 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036107 | 0.036107 | 0.036107 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.15616 | 0.15616 | 0.15616 | 0.0 | 0.20 Other | | 0.01789 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322906.0 ave 322906 max 322906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322906 Ave neighs/atom = 80.726500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.833070766258, Press = -0.11489277430737 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -13089.552 -13089.552 -13262.138 -13262.138 333.87862 333.87862 67476.134 67476.134 480.09052 480.09052 149000 -13081.986 -13081.986 -13256.349 -13256.349 337.31727 337.31727 67627.454 67627.454 -840.04102 -840.04102 Loop time of 79.9422 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.206 hours/ns, 12.509 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.729 | 79.729 | 79.729 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036076 | 0.036076 | 0.036076 | 0.0 | 0.05 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.15871 | 0.15871 | 0.15871 | 0.0 | 0.20 Other | | 0.0179 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323044.0 ave 323044 max 323044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323044 Ave neighs/atom = 80.761000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850229329382, Press = -0.18712412715007 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -13081.986 -13081.986 -13256.349 -13256.349 337.31727 337.31727 67627.454 67627.454 -840.04102 -840.04102 150000 -13090.608 -13090.608 -13261.024 -13261.024 329.68285 329.68285 67394.625 67394.625 1386.5775 1386.5775 Loop time of 79.4198 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.061 hours/ns, 12.591 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.209 | 79.209 | 79.209 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035982 | 0.035982 | 0.035982 | 0.0 | 0.05 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.15693 | 0.15693 | 0.15693 | 0.0 | 0.20 Other | | 0.01774 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322800.0 ave 322800 max 322800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322800 Ave neighs/atom = 80.700000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.855031092065, Press = 0.0479693246272313 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -13090.608 -13090.608 -13261.024 -13261.024 329.68285 329.68285 67394.625 67394.625 1386.5775 1386.5775 151000 -13084.375 -13084.375 -13258.171 -13258.171 336.21973 336.21973 67599.041 67599.041 -681.67774 -681.67774 Loop time of 80.7363 on 1 procs for 1000 steps with 4000 atoms Performance: 1.070 ns/day, 22.427 hours/ns, 12.386 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.523 | 80.523 | 80.523 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036436 | 0.036436 | 0.036436 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.15898 | 0.15898 | 0.15898 | 0.0 | 0.20 Other | | 0.01807 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323456.0 ave 323456 max 323456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323456 Ave neighs/atom = 80.864000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.871001592776, Press = -0.379870248480237 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -13084.375 -13084.375 -13258.171 -13258.171 336.21973 336.21973 67599.041 67599.041 -681.67774 -681.67774 152000 -13086.617 -13086.617 -13256.905 -13256.905 329.43321 329.43321 67513.094 67513.094 360.854 360.854 Loop time of 81.2578 on 1 procs for 1000 steps with 4000 atoms Performance: 1.063 ns/day, 22.572 hours/ns, 12.307 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.043 | 81.043 | 81.043 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036585 | 0.036585 | 0.036585 | 0.0 | 0.05 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.15965 | 0.15965 | 0.15965 | 0.0 | 0.20 Other | | 0.01809 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322762.0 ave 322762 max 322762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322762 Ave neighs/atom = 80.690500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.878305560243, Press = 0.0385433551925565 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -13086.617 -13086.617 -13256.905 -13256.905 329.43321 329.43321 67513.094 67513.094 360.854 360.854 153000 -13087.619 -13087.619 -13258.127 -13258.127 329.85934 329.85934 67536.336 67536.336 -0.45202265 -0.45202265 Loop time of 79.7699 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.158 hours/ns, 12.536 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.559 | 79.559 | 79.559 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035958 | 0.035958 | 0.035958 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.15742 | 0.15742 | 0.15742 | 0.0 | 0.20 Other | | 0.01768 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323068.0 ave 323068 max 323068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323068 Ave neighs/atom = 80.767000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883216993451, Press = -0.224205759673168 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -13087.619 -13087.619 -13258.127 -13258.127 329.85934 329.85934 67536.336 67536.336 -0.45202265 -0.45202265 154000 -13088.566 -13088.566 -13262.235 -13262.235 335.97397 335.97397 67512.053 67512.053 59.016392 59.016392 Loop time of 79.2137 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 22.004 hours/ns, 12.624 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.003 | 79.003 | 79.003 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035926 | 0.035926 | 0.035926 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.15709 | 0.15709 | 0.15709 | 0.0 | 0.20 Other | | 0.01785 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323032.0 ave 323032 max 323032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323032 Ave neighs/atom = 80.758000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.871936015729, Press = -0.0623551765871401 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -13088.566 -13088.566 -13262.235 -13262.235 335.97397 335.97397 67512.053 67512.053 59.016392 59.016392 155000 -13088.384 -13088.384 -13260.731 -13260.731 333.41702 333.41702 67531.185 67531.185 -122.56084 -122.56084 Loop time of 79.7672 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.158 hours/ns, 12.536 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.555 | 79.555 | 79.555 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036095 | 0.036095 | 0.036095 | 0.0 | 0.05 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.15794 | 0.15794 | 0.15794 | 0.0 | 0.20 Other | | 0.01774 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322972.0 ave 322972 max 322972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322972 Ave neighs/atom = 80.743000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.871088343747, Press = -0.224974689113883 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -13088.384 -13088.384 -13260.731 -13260.731 333.41702 333.41702 67531.185 67531.185 -122.56084 -122.56084 156000 -13085.779 -13085.779 -13259.332 -13259.332 335.74987 335.74987 67571.673 67571.673 -468.01262 -468.01262 Loop time of 79.6764 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.132 hours/ns, 12.551 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.465 | 79.465 | 79.465 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035786 | 0.035786 | 0.035786 | 0.0 | 0.04 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.15743 | 0.15743 | 0.15743 | 0.0 | 0.20 Other | | 0.01771 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322994.0 ave 322994 max 322994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322994 Ave neighs/atom = 80.748500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.860099605111, Press = -0.00205850439642556 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -13085.779 -13085.779 -13259.332 -13259.332 335.74987 335.74987 67571.673 67571.673 -468.01262 -468.01262 157000 -13085.551 -13085.551 -13259.499 -13259.499 336.51248 336.51248 67449.868 67449.868 956.81355 956.81355 Loop time of 79.8662 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.185 hours/ns, 12.521 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.653 | 79.653 | 79.653 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036349 | 0.036349 | 0.036349 | 0.0 | 0.05 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.15868 | 0.15868 | 0.15868 | 0.0 | 0.20 Other | | 0.01795 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322872.0 ave 322872 max 322872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322872 Ave neighs/atom = 80.718000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.85119912257, Press = -0.381262590243056 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -13085.551 -13085.551 -13259.499 -13259.499 336.51248 336.51248 67449.868 67449.868 956.81355 956.81355 158000 -13088.471 -13088.471 -13258.437 -13258.437 328.81058 328.81058 67639.474 67639.474 -1129.1012 -1129.1012 Loop time of 79.7766 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.160 hours/ns, 12.535 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.565 | 79.565 | 79.565 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036146 | 0.036146 | 0.036146 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.15794 | 0.15794 | 0.15794 | 0.0 | 0.20 Other | | 0.0178 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323158.0 ave 323158 max 323158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323158 Ave neighs/atom = 80.789500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.847365541818, Press = 0.0160028858708969 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -13088.471 -13088.471 -13258.437 -13258.437 328.81058 328.81058 67639.474 67639.474 -1129.1012 -1129.1012 159000 -13083.134 -13083.134 -13254.094 -13254.094 330.73377 330.73377 67486.072 67486.072 916.3501 916.3501 Loop time of 79.8473 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.180 hours/ns, 12.524 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.636 | 79.636 | 79.636 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036137 | 0.036137 | 0.036137 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.15762 | 0.15762 | 0.15762 | 0.0 | 0.20 Other | | 0.01769 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322580.0 ave 322580 max 322580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322580 Ave neighs/atom = 80.645000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.849495788769, Press = -0.143954896654607 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -13083.134 -13083.134 -13254.094 -13254.094 330.73377 330.73377 67486.072 67486.072 916.3501 916.3501 160000 -13087.547 -13087.547 -13261.391 -13261.391 336.31337 336.31337 67570.909 67570.909 -518.70779 -518.70779 Loop time of 80.3901 on 1 procs for 1000 steps with 4000 atoms Performance: 1.075 ns/day, 22.331 hours/ns, 12.439 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 | 80.175 | 80.175 | 80.175 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036705 | 0.036705 | 0.036705 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16007 | 0.16007 | 0.16007 | 0.0 | 0.20 Other | | 0.01802 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323182.0 ave 323182 max 323182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323182 Ave neighs/atom = 80.795500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.844624328692, Press = -0.154157896209515 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -13087.547 -13087.547 -13261.391 -13261.391 336.31337 336.31337 67570.909 67570.909 -518.70779 -518.70779 161000 -13085.304 -13085.304 -13257.547 -13257.547 333.21523 333.21523 67502.83 67502.83 487.77274 487.77274 Loop time of 80.8098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.069 ns/day, 22.447 hours/ns, 12.375 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.596 | 80.596 | 80.596 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03636 | 0.03636 | 0.03636 | 0.0 | 0.04 Output | 7.4e-05 | 7.4e-05 | 7.4e-05 | 0.0 | 0.00 Modify | 0.15959 | 0.15959 | 0.15959 | 0.0 | 0.20 Other | | 0.01809 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323090.0 ave 323090 max 323090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323090 Ave neighs/atom = 80.772500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.837476117356, Press = -0.0890989494116546 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -13085.304 -13085.304 -13257.547 -13257.547 333.21523 333.21523 67502.83 67502.83 487.77274 487.77274 162000 -13090.23 -13090.23 -13258.489 -13258.489 325.50945 325.50945 67613.554 67613.554 -931.61542 -931.61542 Loop time of 79.4504 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.070 hours/ns, 12.586 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.239 | 79.239 | 79.239 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036078 | 0.036078 | 0.036078 | 0.0 | 0.05 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.15724 | 0.15724 | 0.15724 | 0.0 | 0.20 Other | | 0.0177 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323068.0 ave 323068 max 323068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323068 Ave neighs/atom = 80.767000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.82791186129, Press = -0.375071906891175 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -13090.23 -13090.23 -13258.489 -13258.489 325.50945 325.50945 67613.554 67613.554 -931.61542 -931.61542 163000 -13089.764 -13089.764 -13261.1 -13261.1 331.46159 331.46159 67460.002 67460.002 666.49117 666.49117 Loop time of 79.1488 on 1 procs for 1000 steps with 4000 atoms Performance: 1.092 ns/day, 21.986 hours/ns, 12.634 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 | 78.938 | 78.938 | 78.938 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035908 | 0.035908 | 0.035908 | 0.0 | 0.05 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.15722 | 0.15722 | 0.15722 | 0.0 | 0.20 Other | | 0.0177 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322878.0 ave 322878 max 322878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322878 Ave neighs/atom = 80.719500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.831072718729, Press = 0.172139030962304 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -13089.764 -13089.764 -13261.1 -13261.1 331.46159 331.46159 67460.002 67460.002 666.49117 666.49117 164000 -13084.492 -13084.492 -13255.131 -13255.131 330.11114 330.11114 67546.864 67546.864 59.797188 59.797188 Loop time of 80.2501 on 1 procs for 1000 steps with 4000 atoms Performance: 1.077 ns/day, 22.292 hours/ns, 12.461 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.038 | 80.038 | 80.038 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036205 | 0.036205 | 0.036205 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.15779 | 0.15779 | 0.15779 | 0.0 | 0.20 Other | | 0.01787 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323170.0 ave 323170 max 323170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323170 Ave neighs/atom = 80.792500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.828022583098, Press = -0.282735802602263 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -13084.492 -13084.492 -13255.131 -13255.131 330.11114 330.11114 67546.864 67546.864 59.797188 59.797188 165000 -13089.961 -13089.961 -13262.377 -13262.377 333.55081 333.55081 67515.911 67515.911 -77.949003 -77.949003 Loop time of 78.9137 on 1 procs for 1000 steps with 4000 atoms Performance: 1.095 ns/day, 21.920 hours/ns, 12.672 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.704 | 78.704 | 78.704 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035711 | 0.035711 | 0.035711 | 0.0 | 0.05 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.15655 | 0.15655 | 0.15655 | 0.0 | 0.20 Other | | 0.0176 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323256.0 ave 323256 max 323256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323256 Ave neighs/atom = 80.814000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.837662285823, Press = -0.0227833150748281 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -13089.961 -13089.961 -13262.377 -13262.377 333.55081 333.55081 67515.911 67515.911 -77.949003 -77.949003 166000 -13091.124 -13091.124 -13260.541 -13260.541 327.74817 327.74817 67486.431 67486.431 363.89099 363.89099 Loop time of 79.4235 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.062 hours/ns, 12.591 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.212 | 79.212 | 79.212 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035853 | 0.035853 | 0.035853 | 0.0 | 0.05 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.15766 | 0.15766 | 0.15766 | 0.0 | 0.20 Other | | 0.01776 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323014.0 ave 323014 max 323014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323014 Ave neighs/atom = 80.753500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.832568232389, Press = -0.189798895659928 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -13091.124 -13091.124 -13260.541 -13260.541 327.74817 327.74817 67486.431 67486.431 363.89099 363.89099 167000 -13085.487 -13085.487 -13257.811 -13257.811 333.37222 333.37222 67573.724 67573.724 -367.7138 -367.7138 Loop time of 79.527 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.091 hours/ns, 12.574 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.316 | 79.316 | 79.316 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035736 | 0.035736 | 0.035736 | 0.0 | 0.04 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.15724 | 0.15724 | 0.15724 | 0.0 | 0.20 Other | | 0.01786 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323158.0 ave 323158 max 323158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323158 Ave neighs/atom = 80.789500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.830402907566, Press = -0.047338268641849 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -13085.487 -13085.487 -13257.811 -13257.811 333.37222 333.37222 67573.724 67573.724 -367.7138 -367.7138 168000 -13088.447 -13088.447 -13261.767 -13261.767 335.29886 335.29886 67427.524 67427.524 1026.6133 1026.6133 Loop time of 79.1987 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 22.000 hours/ns, 12.626 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.988 | 78.988 | 78.988 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035705 | 0.035705 | 0.035705 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.1567 | 0.1567 | 0.1567 | 0.0 | 0.20 Other | | 0.01777 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322932.0 ave 322932 max 322932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322932 Ave neighs/atom = 80.733000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.821304571508, Press = -0.24571976664575 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -13088.447 -13088.447 -13261.767 -13261.767 335.29886 335.29886 67427.524 67427.524 1026.6133 1026.6133 169000 -13084.849 -13084.849 -13258.089 -13258.089 335.14487 335.14487 67690.156 67690.156 -1646.2234 -1646.2234 Loop time of 79.8289 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.175 hours/ns, 12.527 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.617 | 79.617 | 79.617 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036147 | 0.036147 | 0.036147 | 0.0 | 0.05 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.15783 | 0.15783 | 0.15783 | 0.0 | 0.20 Other | | 0.01775 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323346.0 ave 323346 max 323346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323346 Ave neighs/atom = 80.836500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.830833107238, Press = -0.0637250168120205 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -13084.849 -13084.849 -13258.089 -13258.089 335.14487 335.14487 67690.156 67690.156 -1646.2234 -1646.2234 170000 -13087.491 -13087.491 -13261.156 -13261.156 335.96574 335.96574 67453.685 67453.685 801.68331 801.68331 Loop time of 79.8594 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.183 hours/ns, 12.522 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.645 | 79.645 | 79.645 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03613 | 0.03613 | 0.03613 | 0.0 | 0.05 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.16039 | 0.16039 | 0.16039 | 0.0 | 0.20 Other | | 0.01783 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322564.0 ave 322564 max 322564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322564 Ave neighs/atom = 80.641000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.829354038248, Press = -0.104637610294008 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -13087.491 -13087.491 -13261.156 -13261.156 335.96574 335.96574 67453.685 67453.685 801.68331 801.68331 171000 -13085.854 -13085.854 -13258.522 -13258.522 334.03853 334.03853 67602.989 67602.989 -768.04126 -768.04126 Loop time of 79.3441 on 1 procs for 1000 steps with 4000 atoms Performance: 1.089 ns/day, 22.040 hours/ns, 12.603 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.133 | 79.133 | 79.133 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036029 | 0.036029 | 0.036029 | 0.0 | 0.05 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.15723 | 0.15723 | 0.15723 | 0.0 | 0.20 Other | | 0.01785 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323202.0 ave 323202 max 323202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323202 Ave neighs/atom = 80.800500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.835562044623, Press = -0.179275673604978 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -13085.854 -13085.854 -13258.522 -13258.522 334.03853 334.03853 67602.989 67602.989 -768.04126 -768.04126 172000 -13083.81 -13083.81 -13258.099 -13258.099 337.17265 337.17265 67473.521 67473.521 779.56616 779.56616 Loop time of 79.9629 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.212 hours/ns, 12.506 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.751 | 79.751 | 79.751 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036025 | 0.036025 | 0.036025 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.15775 | 0.15775 | 0.15775 | 0.0 | 0.20 Other | | 0.01776 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322932.0 ave 322932 max 322932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322932 Ave neighs/atom = 80.733000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.840712889487, Press = 0.0102075600710165 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -13083.81 -13083.81 -13258.099 -13258.099 337.17265 337.17265 67473.521 67473.521 779.56616 779.56616 173000 -13090.657 -13090.657 -13261.676 -13261.676 330.84795 330.84795 67575.892 67575.892 -731.59868 -731.59868 Loop time of 79.7552 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.154 hours/ns, 12.538 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.544 | 79.544 | 79.544 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036119 | 0.036119 | 0.036119 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.15749 | 0.15749 | 0.15749 | 0.0 | 0.20 Other | | 0.01774 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323198.0 ave 323198 max 323198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323198 Ave neighs/atom = 80.799500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.847815468737, Press = -0.248456071333263 Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -13090.657 -13090.657 -13261.676 -13261.676 330.84795 330.84795 67575.892 67575.892 -731.59868 -731.59868 174000 -13087.619 -13087.619 -13258.095 -13258.095 329.79656 329.79656 67503.172 67503.172 387.60986 387.60986 Loop time of 79.7864 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.163 hours/ns, 12.533 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.575 | 79.575 | 79.575 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036193 | 0.036193 | 0.036193 | 0.0 | 0.05 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.15744 | 0.15744 | 0.15744 | 0.0 | 0.20 Other | | 0.018 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322852.0 ave 322852 max 322852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322852 Ave neighs/atom = 80.713000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.847869055875, Press = 0.106230025271667 Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -13087.619 -13087.619 -13258.095 -13258.095 329.79656 329.79656 67503.172 67503.172 387.60986 387.60986 175000 -13091.188 -13091.188 -13261.335 -13261.335 329.1602 329.1602 67507.52 67507.52 102.53528 102.53528 Loop time of 79.2964 on 1 procs for 1000 steps with 4000 atoms Performance: 1.090 ns/day, 22.027 hours/ns, 12.611 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.086 | 79.086 | 79.086 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036 | 0.036 | 0.036 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.15712 | 0.15712 | 0.15712 | 0.0 | 0.20 Other | | 0.01758 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323130.0 ave 323130 max 323130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323130 Ave neighs/atom = 80.782500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.838740438163, Press = -0.31440388229138 Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -13091.188 -13091.188 -13261.335 -13261.335 329.1602 329.1602 67507.52 67507.52 102.53528 102.53528 176000 -13084.531 -13084.531 -13259.326 -13259.326 338.15257 338.15257 67563.913 67563.913 -315.1936 -315.1936 Loop time of 79.8091 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.169 hours/ns, 12.530 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.597 | 79.597 | 79.597 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036061 | 0.036061 | 0.036061 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.15812 | 0.15812 | 0.15812 | 0.0 | 0.20 Other | | 0.0178 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322990.0 ave 322990 max 322990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322990 Ave neighs/atom = 80.747500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.835575092412, Press = 0.0528363921105639 Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -13084.531 -13084.531 -13259.326 -13259.326 338.15257 338.15257 67563.913 67563.913 -315.1936 -315.1936 177000 -13089.169 -13089.169 -13260.3 -13260.3 331.06528 331.06528 67500.609 67500.609 276.08517 276.08517 Loop time of 79.7671 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.158 hours/ns, 12.537 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.555 | 79.555 | 79.555 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035788 | 0.035788 | 0.035788 | 0.0 | 0.04 Output | 6.31e-05 | 6.31e-05 | 6.31e-05 | 0.0 | 0.00 Modify | 0.15803 | 0.15803 | 0.15803 | 0.0 | 0.20 Other | | 0.0181 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322916.0 ave 322916 max 322916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322916 Ave neighs/atom = 80.729000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.839258756303, Press = -0.196639183419318 Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -13089.169 -13089.169 -13260.3 -13260.3 331.06528 331.06528 67500.609 67500.609 276.08517 276.08517 178000 -13084.914 -13084.914 -13259.037 -13259.037 336.85237 336.85237 67557.614 67557.614 -256.42976 -256.42976 Loop time of 79.4958 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.082 hours/ns, 12.579 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.284 | 79.284 | 79.284 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03586 | 0.03586 | 0.03586 | 0.0 | 0.05 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.1581 | 0.1581 | 0.1581 | 0.0 | 0.20 Other | | 0.0179 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323080.0 ave 323080 max 323080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323080 Ave neighs/atom = 80.770000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.856255455444, Press = -0.113958196238734 Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -13084.914 -13084.914 -13259.037 -13259.037 336.85237 336.85237 67557.614 67557.614 -256.42976 -256.42976 179000 -13085.401 -13085.401 -13258.635 -13258.635 335.13445 335.13445 67530.464 67530.464 120.82837 120.82837 Loop time of 78.6426 on 1 procs for 1000 steps with 4000 atoms Performance: 1.099 ns/day, 21.845 hours/ns, 12.716 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.434 | 78.434 | 78.434 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035681 | 0.035681 | 0.035681 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.15553 | 0.15553 | 0.15553 | 0.0 | 0.20 Other | | 0.01764 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323022.0 ave 323022 max 323022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323022 Ave neighs/atom = 80.755500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.857036517786, Press = -0.0986712918880202 Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -13085.401 -13085.401 -13258.635 -13258.635 335.13445 335.13445 67530.464 67530.464 120.82837 120.82837 180000 -13087.442 -13087.442 -13259.081 -13259.081 332.04558 332.04558 67516.913 67516.913 214.1254 214.1254 Loop time of 79.456 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.071 hours/ns, 12.586 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.245 | 79.245 | 79.245 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036149 | 0.036149 | 0.036149 | 0.0 | 0.05 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.15739 | 0.15739 | 0.15739 | 0.0 | 0.20 Other | | 0.01784 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323056.0 ave 323056 max 323056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323056 Ave neighs/atom = 80.764000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.861292663781, Press = -0.214161792065391 Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -13087.442 -13087.442 -13259.081 -13259.081 332.04558 332.04558 67516.913 67516.913 214.1254 214.1254 181000 -13092.156 -13092.156 -13262.545 -13262.545 329.62833 329.62833 67565.134 67565.134 -696.19969 -696.19969 Loop time of 79.4605 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.072 hours/ns, 12.585 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.249 | 79.249 | 79.249 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035976 | 0.035976 | 0.035976 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.15753 | 0.15753 | 0.15753 | 0.0 | 0.20 Other | | 0.01798 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323166.0 ave 323166 max 323166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323166 Ave neighs/atom = 80.791500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.852804254239, Press = 0.0192622269910514 Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -13092.156 -13092.156 -13262.545 -13262.545 329.62833 329.62833 67565.134 67565.134 -696.19969 -696.19969 182000 -13084.813 -13084.813 -13258.6 -13258.6 336.20269 336.20269 67456.579 67456.579 922.57916 922.57916 Loop time of 78.9765 on 1 procs for 1000 steps with 4000 atoms Performance: 1.094 ns/day, 21.938 hours/ns, 12.662 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.765 | 78.765 | 78.765 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035896 | 0.035896 | 0.035896 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.1576 | 0.1576 | 0.1576 | 0.0 | 0.20 Other | | 0.01786 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322892.0 ave 322892 max 322892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322892 Ave neighs/atom = 80.723000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.84868973821, Press = -0.29293551204322 Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -13084.813 -13084.813 -13258.6 -13258.6 336.20269 336.20269 67456.579 67456.579 922.57916 922.57916 183000 -13087.557 -13087.557 -13258.167 -13258.167 330.05644 330.05644 67606.223 67606.223 -778.79379 -778.79379 Loop time of 80.2046 on 1 procs for 1000 steps with 4000 atoms Performance: 1.077 ns/day, 22.279 hours/ns, 12.468 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.992 | 79.992 | 79.992 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036513 | 0.036513 | 0.036513 | 0.0 | 0.05 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.15823 | 0.15823 | 0.15823 | 0.0 | 0.20 Other | | 0.01786 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323240.0 ave 323240 max 323240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323240 Ave neighs/atom = 80.810000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.848729510533, Press = -0.0406396918186942 Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -13087.557 -13087.557 -13258.167 -13258.167 330.05644 330.05644 67606.223 67606.223 -778.79379 -778.79379 184000 -13083.563 -13083.563 -13259.451 -13259.451 340.26855 340.26855 67510.321 67510.321 317.46678 317.46678 Loop time of 78.897 on 1 procs for 1000 steps with 4000 atoms Performance: 1.095 ns/day, 21.916 hours/ns, 12.675 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.687 | 78.687 | 78.687 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035862 | 0.035862 | 0.035862 | 0.0 | 0.05 Output | 2.64e-05 | 2.64e-05 | 2.64e-05 | 0.0 | 0.00 Modify | 0.15595 | 0.15595 | 0.15595 | 0.0 | 0.20 Other | | 0.01763 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322784.0 ave 322784 max 322784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322784 Ave neighs/atom = 80.696000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.847709605276, Press = -0.096900570847164 Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -13083.563 -13083.563 -13259.451 -13259.451 340.26855 340.26855 67510.321 67510.321 317.46678 317.46678 185000 -13091.472 -13091.472 -13263.541 -13263.541 332.87995 332.87995 67495.835 67495.835 137.48074 137.48074 Loop time of 79.7874 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.163 hours/ns, 12.533 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.576 | 79.576 | 79.576 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035782 | 0.035782 | 0.035782 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.1583 | 0.1583 | 0.1583 | 0.0 | 0.20 Other | | 0.01776 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323198.0 ave 323198 max 323198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323198 Ave neighs/atom = 80.799500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.849805251906, Press = -0.115250063708607 Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -13091.472 -13091.472 -13263.541 -13263.541 332.87995 332.87995 67495.835 67495.835 137.48074 137.48074 186000 -13085.224 -13085.224 -13256.237 -13256.237 330.8354 330.8354 67567.694 67567.694 -245.6411 -245.6411 Loop time of 79.6509 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.125 hours/ns, 12.555 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.439 | 79.439 | 79.439 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036322 | 0.036322 | 0.036322 | 0.0 | 0.05 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.1581 | 0.1581 | 0.1581 | 0.0 | 0.20 Other | | 0.01777 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323076.0 ave 323076 max 323076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323076 Ave neighs/atom = 80.769000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.838061080398, Press = -0.172343489024644 Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -13085.224 -13085.224 -13256.237 -13256.237 330.8354 330.8354 67567.694 67567.694 -245.6411 -245.6411 187000 -13086.664 -13086.664 -13258.881 -13258.881 333.16467 333.16467 67504.275 67504.275 408.69809 408.69809 Loop time of 79.3617 on 1 procs for 1000 steps with 4000 atoms Performance: 1.089 ns/day, 22.045 hours/ns, 12.601 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.151 | 79.151 | 79.151 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035859 | 0.035859 | 0.035859 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.15705 | 0.15705 | 0.15705 | 0.0 | 0.20 Other | | 0.01779 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322922.0 ave 322922 max 322922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322922 Ave neighs/atom = 80.730500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.837420819792, Press = -0.0793491884766961 Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -13086.664 -13086.664 -13258.881 -13258.881 333.16467 333.16467 67504.275 67504.275 408.69809 408.69809 188000 -13081.047 -13081.047 -13251.258 -13251.258 329.28477 329.28477 67585.496 67585.496 12.974668 12.974668 Loop time of 78.9594 on 1 procs for 1000 steps with 4000 atoms Performance: 1.094 ns/day, 21.933 hours/ns, 12.665 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 | 78.748 | 78.748 | 78.748 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035859 | 0.035859 | 0.035859 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.15757 | 0.15757 | 0.15757 | 0.0 | 0.20 Other | | 0.01768 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323046.0 ave 323046 max 323046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323046 Ave neighs/atom = 80.761500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83984943539, Press = -0.213072308529887 Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -13081.047 -13081.047 -13251.258 -13251.258 329.28477 329.28477 67585.496 67585.496 12.974668 12.974668 189000 -13088.472 -13088.472 -13261.607 -13261.607 334.94033 334.94033 67509.814 67509.814 134.18057 134.18057 Loop time of 80.0783 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.244 hours/ns, 12.488 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.866 | 79.866 | 79.866 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035966 | 0.035966 | 0.035966 | 0.0 | 0.04 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.15829 | 0.15829 | 0.15829 | 0.0 | 0.20 Other | | 0.01768 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322922.0 ave 322922 max 322922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322922 Ave neighs/atom = 80.730500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.852519883599, Press = 0.10190690942845 Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -13088.472 -13088.472 -13261.607 -13261.607 334.94033 334.94033 67509.814 67509.814 134.18057 134.18057 190000 -13082.374 -13082.374 -13257.671 -13257.671 339.12476 339.12476 67545.21 67545.21 33.28743 33.28743 Loop time of 79.9324 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.203 hours/ns, 12.511 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 | 79.71 | 79.71 | 79.71 | 0.0 | 99.72 Neigh | 0.010307 | 0.010307 | 0.010307 | 0.0 | 0.01 Comm | 0.036528 | 0.036528 | 0.036528 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.15735 | 0.15735 | 0.15735 | 0.0 | 0.20 Other | | 0.01774 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322722.0 ave 322722 max 322722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322722 Ave neighs/atom = 80.680500 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 332.864230912167, Press = -0.312863667141363 Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -13082.374 -13082.374 -13257.671 -13257.671 339.12476 339.12476 67545.21 67545.21 33.28743 33.28743 191000 -13088.996 -13088.996 -13261.699 -13261.699 334.10483 334.10483 67592.416 67592.416 -793.96366 -793.96366 Loop time of 79.8453 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.179 hours/ns, 12.524 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.633 | 79.633 | 79.633 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036276 | 0.036276 | 0.036276 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.15811 | 0.15811 | 0.15811 | 0.0 | 0.20 Other | | 0.0177 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322964.0 ave 322964 max 322964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322964 Ave neighs/atom = 80.741000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.873944593768, Press = 0.061744011170487 Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -13088.996 -13088.996 -13261.699 -13261.699 334.10483 334.10483 67592.416 67592.416 -793.96366 -793.96366 192000 -13084.968 -13084.968 -13260.303 -13260.303 339.19698 339.19698 67469.217 67469.217 680.77326 680.77326 Loop time of 80.7706 on 1 procs for 1000 steps with 4000 atoms Performance: 1.070 ns/day, 22.436 hours/ns, 12.381 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.556 | 80.556 | 80.556 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036517 | 0.036517 | 0.036517 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.16027 | 0.16027 | 0.16027 | 0.0 | 0.20 Other | | 0.01803 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322748.0 ave 322748 max 322748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322748 Ave neighs/atom = 80.687000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879087254155, Press = -0.247295455466439 Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -13084.968 -13084.968 -13260.303 -13260.303 339.19698 339.19698 67469.217 67469.217 680.77326 680.77326 193000 -13087.504 -13087.504 -13257.787 -13257.787 329.4244 329.4244 67592.122 67592.122 -636.7007 -636.7007 Loop time of 79.858 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.183 hours/ns, 12.522 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.646 | 79.646 | 79.646 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035902 | 0.035902 | 0.035902 | 0.0 | 0.04 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.15799 | 0.15799 | 0.15799 | 0.0 | 0.20 Other | | 0.01779 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323252.0 ave 323252 max 323252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323252 Ave neighs/atom = 80.813000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.873869706752, Press = -0.114195024209924 Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -13087.504 -13087.504 -13257.787 -13257.787 329.4244 329.4244 67592.122 67592.122 -636.7007 -636.7007 194000 -13089.942 -13089.942 -13258.794 -13258.794 326.65675 326.65675 67493.643 67493.643 386.64177 386.64177 Loop time of 79.9775 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.216 hours/ns, 12.504 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.765 | 79.765 | 79.765 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036056 | 0.036056 | 0.036056 | 0.0 | 0.05 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.15838 | 0.15838 | 0.15838 | 0.0 | 0.20 Other | | 0.01795 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322734.0 ave 322734 max 322734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322734 Ave neighs/atom = 80.683500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872615109382, Press = -0.150854194301845 Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -13089.942 -13089.942 -13258.794 -13258.794 326.65675 326.65675 67493.643 67493.643 386.64177 386.64177 195000 -13088.694 -13088.694 -13259.89 -13259.89 331.1917 331.1917 67579.53 67579.53 -653.0314 -653.0314 Loop time of 79.4539 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.071 hours/ns, 12.586 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 | 79.24 | 79.24 | 79.24 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036089 | 0.036089 | 0.036089 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.15771 | 0.15771 | 0.15771 | 0.0 | 0.20 Other | | 0.02005 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323014.0 ave 323014 max 323014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323014 Ave neighs/atom = 80.753500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.858000444002, Press = -0.0813769795737385 Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -13088.694 -13088.694 -13259.89 -13259.89 331.1917 331.1917 67579.53 67579.53 -653.0314 -653.0314 196000 -13086.899 -13086.899 -13258.683 -13258.683 332.32881 332.32881 67402.389 67402.389 1548.0954 1548.0954 Loop time of 78.7846 on 1 procs for 1000 steps with 4000 atoms Performance: 1.097 ns/day, 21.885 hours/ns, 12.693 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.574 | 78.574 | 78.574 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035772 | 0.035772 | 0.035772 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.1567 | 0.1567 | 0.1567 | 0.0 | 0.20 Other | | 0.01772 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322814.0 ave 322814 max 322814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322814 Ave neighs/atom = 80.703500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859858768084, Press = -0.164599171571034 Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -13086.899 -13086.899 -13258.683 -13258.683 332.32881 332.32881 67402.389 67402.389 1548.0954 1548.0954 197000 -13086.003 -13086.003 -13257.337 -13257.337 331.45856 331.45856 67681.617 67681.617 -1523.6489 -1523.6489 Loop time of 79.4482 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.069 hours/ns, 12.587 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.235 | 79.235 | 79.235 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037477 | 0.037477 | 0.037477 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.15767 | 0.15767 | 0.15767 | 0.0 | 0.20 Other | | 0.0178 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323458.0 ave 323458 max 323458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323458 Ave neighs/atom = 80.864500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.858140738445, Press = -0.190195450888281 Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -13086.003 -13086.003 -13257.337 -13257.337 331.45856 331.45856 67681.617 67681.617 -1523.6489 -1523.6489 198000 -13089.861 -13089.861 -13262.577 -13262.577 334.13164 334.13164 67448.581 67448.581 681.23367 681.23367 Loop time of 79.1366 on 1 procs for 1000 steps with 4000 atoms Performance: 1.092 ns/day, 21.982 hours/ns, 12.636 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.926 | 78.926 | 78.926 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035875 | 0.035875 | 0.035875 | 0.0 | 0.05 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.15702 | 0.15702 | 0.15702 | 0.0 | 0.20 Other | | 0.01764 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322574.0 ave 322574 max 322574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322574 Ave neighs/atom = 80.643500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.862539122735, Press = -0.00977359583104052 Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -13089.861 -13089.861 -13262.577 -13262.577 334.13164 334.13164 67448.581 67448.581 681.23367 681.23367 199000 -13091.022 -13091.022 -13260.423 -13260.423 327.7161 327.7161 67529.225 67529.225 -117.45609 -117.45609 Loop time of 79.7577 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.155 hours/ns, 12.538 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.546 | 79.546 | 79.546 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036053 | 0.036053 | 0.036053 | 0.0 | 0.05 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.15807 | 0.15807 | 0.15807 | 0.0 | 0.20 Other | | 0.01801 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323256.0 ave 323256 max 323256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323256 Ave neighs/atom = 80.814000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.86616661003, Press = -0.217521979168703 Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -13091.022 -13091.022 -13260.423 -13260.423 327.7161 327.7161 67529.225 67529.225 -117.45609 -117.45609 200000 -13087.621 -13087.621 -13259.563 -13259.563 332.63439 332.63439 67525.526 67525.526 6.6329715 6.6329715 Loop time of 80.3246 on 1 procs for 1000 steps with 4000 atoms Performance: 1.076 ns/day, 22.312 hours/ns, 12.449 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.112 | 80.112 | 80.112 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036188 | 0.036188 | 0.036188 | 0.0 | 0.05 Output | 5.55e-05 | 5.55e-05 | 5.55e-05 | 0.0 | 0.00 Modify | 0.15799 | 0.15799 | 0.15799 | 0.0 | 0.20 Other | | 0.01802 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323064.0 ave 323064 max 323064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323064 Ave neighs/atom = 80.766000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.855506206053, Press = -0.0651513103382721 Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -13087.621 -13087.621 -13259.563 -13259.563 332.63439 332.63439 67525.526 67525.526 6.6329715 6.6329715 201000 -13090.188 -13090.188 -13261.808 -13261.808 332.01088 332.01088 67511.964 67511.964 -4.8553265 -4.8553265 Loop time of 80.1305 on 1 procs for 1000 steps with 4000 atoms Performance: 1.078 ns/day, 22.258 hours/ns, 12.480 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.906 | 79.906 | 79.906 | 0.0 | 99.72 Neigh | 0.011727 | 0.011727 | 0.011727 | 0.0 | 0.01 Comm | 0.03638 | 0.03638 | 0.03638 | 0.0 | 0.05 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.15845 | 0.15845 | 0.15845 | 0.0 | 0.20 Other | | 0.01786 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323076.0 ave 323076 max 323076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323076 Ave neighs/atom = 80.769000 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 332.855681761332, Press = -0.201967046119969 Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -13090.188 -13090.188 -13261.808 -13261.808 332.01088 332.01088 67511.964 67511.964 -4.8553265 -4.8553265 202000 -13084.61 -13084.61 -13259.391 -13259.391 338.12524 338.12524 67559.72 67559.72 -226.57327 -226.57327 Loop time of 78.8837 on 1 procs for 1000 steps with 4000 atoms Performance: 1.095 ns/day, 21.912 hours/ns, 12.677 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.673 | 78.673 | 78.673 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035843 | 0.035843 | 0.035843 | 0.0 | 0.05 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.15676 | 0.15676 | 0.15676 | 0.0 | 0.20 Other | | 0.01778 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322952.0 ave 322952 max 322952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322952 Ave neighs/atom = 80.738000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.853920659002, Press = -0.14994040758719 Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -13084.61 -13084.61 -13259.391 -13259.391 338.12524 338.12524 67559.72 67559.72 -226.57327 -226.57327 203000 -13093.379 -13093.379 -13264.304 -13264.304 330.66573 330.66573 67504.911 67504.911 -7.8530928 -7.8530928 Loop time of 78.6163 on 1 procs for 1000 steps with 4000 atoms Performance: 1.099 ns/day, 21.838 hours/ns, 12.720 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.406 | 78.406 | 78.406 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035844 | 0.035844 | 0.035844 | 0.0 | 0.05 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.15701 | 0.15701 | 0.15701 | 0.0 | 0.20 Other | | 0.01768 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322984.0 ave 322984 max 322984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322984 Ave neighs/atom = 80.746000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.846753926259, Press = -0.0821973964333772 Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -13093.379 -13093.379 -13264.304 -13264.304 330.66573 330.66573 67504.911 67504.911 -7.8530928 -7.8530928 204000 -13087.996 -13087.996 -13260.852 -13260.852 334.40069 334.40069 67548.277 67548.277 -244.59082 -244.59082 Loop time of 80.5068 on 1 procs for 1000 steps with 4000 atoms Performance: 1.073 ns/day, 22.363 hours/ns, 12.421 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 | 80.293 | 80.293 | 80.293 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036312 | 0.036312 | 0.036312 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.15908 | 0.15908 | 0.15908 | 0.0 | 0.20 Other | | 0.01798 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323066.0 ave 323066 max 323066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323066 Ave neighs/atom = 80.766500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.851826953957, Press = -0.201402097130964 Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -13087.996 -13087.996 -13260.852 -13260.852 334.40069 334.40069 67548.277 67548.277 -244.59082 -244.59082 205000 -13087.264 -13087.264 -13257.48 -13257.48 329.29354 329.29354 67503.015 67503.015 424.64209 424.64209 Loop time of 78.7979 on 1 procs for 1000 steps with 4000 atoms Performance: 1.096 ns/day, 21.888 hours/ns, 12.691 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.583 | 78.583 | 78.583 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03881 | 0.03881 | 0.03881 | 0.0 | 0.05 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.15813 | 0.15813 | 0.15813 | 0.0 | 0.20 Other | | 0.01785 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322930.0 ave 322930 max 322930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322930 Ave neighs/atom = 80.732500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.851551365272, Press = -0.0395443463451774 Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -13087.264 -13087.264 -13257.48 -13257.48 329.29354 329.29354 67503.015 67503.015 424.64209 424.64209 206000 -13086.957 -13086.957 -13258.484 -13258.484 331.83152 331.83152 67530.359 67530.359 78.221997 78.221997 Loop time of 79.3628 on 1 procs for 1000 steps with 4000 atoms Performance: 1.089 ns/day, 22.045 hours/ns, 12.600 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.152 | 79.152 | 79.152 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03625 | 0.03625 | 0.03625 | 0.0 | 0.05 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.15712 | 0.15712 | 0.15712 | 0.0 | 0.20 Other | | 0.01771 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323102.0 ave 323102 max 323102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323102 Ave neighs/atom = 80.775500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.846626375682, Press = -0.307178529279684 Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -13086.957 -13086.957 -13258.484 -13258.484 331.83152 331.83152 67530.359 67530.359 78.221997 78.221997 207000 -13093.938 -13093.938 -13264.404 -13264.404 329.77771 329.77771 67561.196 67561.196 -723.3923 -723.3923 Loop time of 80.5142 on 1 procs for 1000 steps with 4000 atoms Performance: 1.073 ns/day, 22.365 hours/ns, 12.420 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.299 | 80.299 | 80.299 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036604 | 0.036604 | 0.036604 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.1596 | 0.1596 | 0.1596 | 0.0 | 0.20 Other | | 0.01848 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323080.0 ave 323080 max 323080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323080 Ave neighs/atom = 80.770000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.842616853382, Press = 0.01154751253896 Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -13093.938 -13093.938 -13264.404 -13264.404 329.77771 329.77771 67561.196 67561.196 -723.3923 -723.3923 208000 -13084.033 -13084.033 -13256.094 -13256.094 332.86257 332.86257 67435.625 67435.625 1319.0667 1319.0667 Loop time of 80.0072 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.224 hours/ns, 12.499 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.795 | 79.795 | 79.795 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03602 | 0.03602 | 0.03602 | 0.0 | 0.05 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.15832 | 0.15832 | 0.15832 | 0.0 | 0.20 Other | | 0.01781 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322812.0 ave 322812 max 322812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322812 Ave neighs/atom = 80.703000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.835076056621, Press = -0.292828743279691 Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -13084.033 -13084.033 -13256.094 -13256.094 332.86257 332.86257 67435.625 67435.625 1319.0667 1319.0667 209000 -13085.446 -13085.446 -13258.397 -13258.397 334.58574 334.58574 67619.256 67619.256 -930.61175 -930.61175 Loop time of 79.5374 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.094 hours/ns, 12.573 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.326 | 79.326 | 79.326 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035982 | 0.035982 | 0.035982 | 0.0 | 0.05 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.15766 | 0.15766 | 0.15766 | 0.0 | 0.20 Other | | 0.01785 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323306.0 ave 323306 max 323306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323306 Ave neighs/atom = 80.826500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.829338791279, Press = -0.0505081229467949 Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -13085.446 -13085.446 -13258.397 -13258.397 334.58574 334.58574 67619.256 67619.256 -930.61175 -930.61175 210000 -13088.345 -13088.345 -13259.438 -13259.438 330.99186 330.99186 67477.67 67477.67 584.02899 584.02899 Loop time of 79.4213 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.061 hours/ns, 12.591 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.21 | 79.21 | 79.21 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035678 | 0.035678 | 0.035678 | 0.0 | 0.04 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.15737 | 0.15737 | 0.15737 | 0.0 | 0.20 Other | | 0.01778 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322804.0 ave 322804 max 322804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322804 Ave neighs/atom = 80.701000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.832413555664, Press = -0.148099976654012 Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -13088.345 -13088.345 -13259.438 -13259.438 330.99186 330.99186 67477.67 67477.67 584.02899 584.02899 211000 -13088.299 -13088.299 -13260.247 -13260.247 332.64537 332.64537 67566.888 67566.888 -451.81574 -451.81574 Loop time of 78.6825 on 1 procs for 1000 steps with 4000 atoms Performance: 1.098 ns/day, 21.856 hours/ns, 12.709 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.473 | 78.473 | 78.473 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035724 | 0.035724 | 0.035724 | 0.0 | 0.05 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.15637 | 0.15637 | 0.15637 | 0.0 | 0.20 Other | | 0.01757 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323062.0 ave 323062 max 323062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323062 Ave neighs/atom = 80.765500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.840113723972, Press = -0.16653676728892 Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -13088.299 -13088.299 -13260.247 -13260.247 332.64537 332.64537 67566.888 67566.888 -451.81574 -451.81574 212000 -13086.291 -13086.291 -13258.124 -13258.124 332.42371 332.42371 67516.249 67516.249 318.85932 318.85932 Loop time of 79.0171 on 1 procs for 1000 steps with 4000 atoms Performance: 1.093 ns/day, 21.949 hours/ns, 12.655 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 | 78.806 | 78.806 | 78.806 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035761 | 0.035761 | 0.035761 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.15749 | 0.15749 | 0.15749 | 0.0 | 0.20 Other | | 0.0178 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322760.0 ave 322760 max 322760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322760 Ave neighs/atom = 80.690000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.849428475695, Press = -0.10845474310895 Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -13086.291 -13086.291 -13258.124 -13258.124 332.42371 332.42371 67516.249 67516.249 318.85932 318.85932 213000 -13091.917 -13091.917 -13261.734 -13261.734 328.52113 328.52113 67531.68 67531.68 -191.80566 -191.80566 Loop time of 79.6416 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.123 hours/ns, 12.556 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 | 79.429 | 79.429 | 79.429 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036122 | 0.036122 | 0.036122 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.15807 | 0.15807 | 0.15807 | 0.0 | 0.20 Other | | 0.01793 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323110.0 ave 323110 max 323110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323110 Ave neighs/atom = 80.777500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.851577730888, Press = -0.204996623238383 Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -13091.917 -13091.917 -13261.734 -13261.734 328.52113 328.52113 67531.68 67531.68 -191.80566 -191.80566 214000 -13084.868 -13084.868 -13259.366 -13259.366 337.57917 337.57917 67526.027 67526.027 146.13436 146.13436 Loop time of 79.584 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.107 hours/ns, 12.565 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 | 79.373 | 79.373 | 79.373 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036117 | 0.036117 | 0.036117 | 0.0 | 0.05 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.15696 | 0.15696 | 0.15696 | 0.0 | 0.20 Other | | 0.0177 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323064.0 ave 323064 max 323064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323064 Ave neighs/atom = 80.766000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.851257631804, Press = 0.0283356434350685 Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -13084.868 -13084.868 -13259.366 -13259.366 337.57917 337.57917 67526.027 67526.027 146.13436 146.13436 215000 -13088.721 -13088.721 -13261.321 -13261.321 333.90596 333.90596 67476.398 67476.398 528.04897 528.04897 Loop time of 79.2752 on 1 procs for 1000 steps with 4000 atoms Performance: 1.090 ns/day, 22.021 hours/ns, 12.614 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.064 | 79.064 | 79.064 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035958 | 0.035958 | 0.035958 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.15721 | 0.15721 | 0.15721 | 0.0 | 0.20 Other | | 0.01786 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323004.0 ave 323004 max 323004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323004 Ave neighs/atom = 80.751000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.863971052895, Press = -0.316533859443578 Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -13088.721 -13088.721 -13261.321 -13261.321 333.90596 333.90596 67476.398 67476.398 528.04897 528.04897 216000 -13082.757 -13082.757 -13259.211 -13259.211 341.3618 341.3618 67653.22 67653.22 -1205.3985 -1205.3985 Loop time of 79.9973 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.221 hours/ns, 12.500 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.784 | 79.784 | 79.784 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036408 | 0.036408 | 0.036408 | 0.0 | 0.05 Output | 6.46e-05 | 6.46e-05 | 6.46e-05 | 0.0 | 0.00 Modify | 0.15904 | 0.15904 | 0.15904 | 0.0 | 0.20 Other | | 0.01802 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323222.0 ave 323222 max 323222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323222 Ave neighs/atom = 80.805500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.86635061246, Press = 0.00791392256471933 Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -13082.757 -13082.757 -13259.211 -13259.211 341.3618 341.3618 67653.22 67653.22 -1205.3985 -1205.3985 217000 -13090.038 -13090.038 -13261.509 -13261.509 331.72329 331.72329 67460.976 67460.976 655.46337 655.46337 Loop time of 79.8085 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.169 hours/ns, 12.530 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.596 | 79.596 | 79.596 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036139 | 0.036139 | 0.036139 | 0.0 | 0.05 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.15816 | 0.15816 | 0.15816 | 0.0 | 0.20 Other | | 0.01796 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322634.0 ave 322634 max 322634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322634 Ave neighs/atom = 80.658500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.869367895654, Press = -0.128820989313983 Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -13090.038 -13090.038 -13261.509 -13261.509 331.72329 331.72329 67460.976 67460.976 655.46337 655.46337 218000 -13083.733 -13083.733 -13256.543 -13256.543 334.31269 334.31269 67577.341 67577.341 -297.4422 -297.4422 Loop time of 79.8162 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.171 hours/ns, 12.529 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.603 | 79.603 | 79.603 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036313 | 0.036313 | 0.036313 | 0.0 | 0.05 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.1585 | 0.1585 | 0.1585 | 0.0 | 0.20 Other | | 0.01785 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323222.0 ave 323222 max 323222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323222 Ave neighs/atom = 80.805500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879338813073, Press = -0.14483021341919 Setting up Verlet run ... Unit style : metal Current step : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -13083.733 -13083.733 -13256.543 -13256.543 334.31269 334.31269 67577.341 67577.341 -297.4422 -297.4422 219000 -13088.444 -13088.444 -13262.838 -13262.838 337.37723 337.37723 67483.578 67483.578 287.52208 287.52208 Loop time of 80.0452 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.235 hours/ns, 12.493 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 | 79.832 | 79.832 | 79.832 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036298 | 0.036298 | 0.036298 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.15912 | 0.15912 | 0.15912 | 0.0 | 0.20 Other | | 0.01793 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322794.0 ave 322794 max 322794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322794 Ave neighs/atom = 80.698500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.886120395943, Press = -0.122653711910172 Setting up Verlet run ... Unit style : metal Current step : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -13088.444 -13088.444 -13262.838 -13262.838 337.37723 337.37723 67483.578 67483.578 287.52208 287.52208 220000 -13080.445 -13080.445 -13255.215 -13255.215 338.1054 338.1054 67626.888 67626.888 -678.30688 -678.30688 Loop time of 78.8972 on 1 procs for 1000 steps with 4000 atoms Performance: 1.095 ns/day, 21.916 hours/ns, 12.675 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 | 78.685 | 78.685 | 78.685 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035998 | 0.035998 | 0.035998 | 0.0 | 0.05 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.15809 | 0.15809 | 0.15809 | 0.0 | 0.20 Other | | 0.01788 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323144.0 ave 323144 max 323144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323144 Ave neighs/atom = 80.786000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.895836443977, Press = -0.210341594804015 Setting up Verlet run ... Unit style : metal Current step : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -13080.445 -13080.445 -13255.215 -13255.215 338.1054 338.1054 67626.888 67626.888 -678.30688 -678.30688 221000 -13087.753 -13087.753 -13258.916 -13258.916 331.12685 331.12685 67473.479 67473.479 672.26974 672.26974 Loop time of 79.5988 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.111 hours/ns, 12.563 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 | 79.387 | 79.387 | 79.387 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036066 | 0.036066 | 0.036066 | 0.0 | 0.05 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.15776 | 0.15776 | 0.15776 | 0.0 | 0.20 Other | | 0.01793 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322862.0 ave 322862 max 322862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322862 Ave neighs/atom = 80.715500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.901462602424, Press = -0.037545258645538 Setting up Verlet run ... Unit style : metal Current step : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -13087.753 -13087.753 -13258.916 -13258.916 331.12685 331.12685 67473.479 67473.479 672.26974 672.26974 222000 -13084.085 -13084.085 -13260.615 -13260.615 341.50988 341.50988 67593.35 67593.35 -629.37934 -629.37934 Loop time of 79.7305 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.147 hours/ns, 12.542 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.515 | 79.515 | 79.515 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039736 | 0.039736 | 0.039736 | 0.0 | 0.05 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.1579 | 0.1579 | 0.1579 | 0.0 | 0.20 Other | | 0.01793 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323102.0 ave 323102 max 323102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323102 Ave neighs/atom = 80.775500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.901247931815, Press = -0.274816768958677 Setting up Verlet run ... Unit style : metal Current step : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -13084.085 -13084.085 -13260.615 -13260.615 341.50988 341.50988 67593.35 67593.35 -629.37934 -629.37934 223000 -13086.348 -13086.348 -13258.268 -13258.268 332.59099 332.59099 67551.777 67551.777 -123.83822 -123.83822 Loop time of 80.313 on 1 procs for 1000 steps with 4000 atoms Performance: 1.076 ns/day, 22.309 hours/ns, 12.451 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.097 | 80.097 | 80.097 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036319 | 0.036319 | 0.036319 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.1618 | 0.1618 | 0.1618 | 0.0 | 0.20 Other | | 0.01805 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322778.0 ave 322778 max 322778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322778 Ave neighs/atom = 80.694500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.898642248603, Press = 0.0191162370845194 Setting up Verlet run ... Unit style : metal Current step : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -13086.348 -13086.348 -13258.268 -13258.268 332.59099 332.59099 67551.777 67551.777 -123.83822 -123.83822 224000 -13091.519 -13091.519 -13262.513 -13262.513 330.79947 330.79947 67444.879 67444.879 790.60956 790.60956 Loop time of 79.8792 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.189 hours/ns, 12.519 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.668 | 79.668 | 79.668 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035848 | 0.035848 | 0.035848 | 0.0 | 0.04 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.15732 | 0.15732 | 0.15732 | 0.0 | 0.20 Other | | 0.01779 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323052.0 ave 323052 max 323052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323052 Ave neighs/atom = 80.763000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890581689549, Press = -0.276094675418684 Setting up Verlet run ... Unit style : metal Current step : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -13091.519 -13091.519 -13262.513 -13262.513 330.79947 330.79947 67444.879 67444.879 790.60956 790.60956 225000 -13084.96 -13084.96 -13257.653 -13257.653 334.08722 334.08722 67652.071 67652.071 -1113.4631 -1113.4631 Loop time of 79.9371 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.205 hours/ns, 12.510 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.721 | 79.721 | 79.721 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03626 | 0.03626 | 0.03626 | 0.0 | 0.05 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.1622 | 0.1622 | 0.1622 | 0.0 | 0.20 Other | | 0.01787 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323114.0 ave 323114 max 323114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323114 Ave neighs/atom = 80.778500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891686360926, Press = -0.0266693945206955 Setting up Verlet run ... Unit style : metal Current step : 225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -13084.96 -13084.96 -13257.653 -13257.653 334.08722 334.08722 67652.071 67652.071 -1113.4631 -1113.4631 226000 -13088.016 -13088.016 -13262.051 -13262.051 336.684 336.684 67496.259 67496.259 281.47526 281.47526 Loop time of 79.8344 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.176 hours/ns, 12.526 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 | 79.622 | 79.622 | 79.622 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036244 | 0.036244 | 0.036244 | 0.0 | 0.05 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.15796 | 0.15796 | 0.15796 | 0.0 | 0.20 Other | | 0.01788 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322710.0 ave 322710 max 322710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322710 Ave neighs/atom = 80.677500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89796037368, Press = -0.123113684316478 Setting up Verlet run ... Unit style : metal Current step : 226000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -13088.016 -13088.016 -13262.051 -13262.051 336.684 336.684 67496.259 67496.259 281.47526 281.47526 227000 -13081.993 -13081.993 -13255.637 -13255.637 335.92735 335.92735 67565.988 67565.988 -49.539639 -49.539639 Loop time of 79.7773 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.160 hours/ns, 12.535 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.566 | 79.566 | 79.566 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036119 | 0.036119 | 0.036119 | 0.0 | 0.05 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.15775 | 0.15775 | 0.15775 | 0.0 | 0.20 Other | | 0.01779 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323090.0 ave 323090 max 323090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323090 Ave neighs/atom = 80.772500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905647601578, Press = -0.135509263678737 Setting up Verlet run ... Unit style : metal Current step : 227000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -13081.993 -13081.993 -13255.637 -13255.637 335.92735 335.92735 67565.988 67565.988 -49.539639 -49.539639 228000 -13086.167 -13086.167 -13261.263 -13261.263 338.73576 338.73576 67518.082 67518.082 88.692644 88.692644 Loop time of 80.2146 on 1 procs for 1000 steps with 4000 atoms Performance: 1.077 ns/day, 22.282 hours/ns, 12.467 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.002 | 80.002 | 80.002 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036101 | 0.036101 | 0.036101 | 0.0 | 0.05 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.15851 | 0.15851 | 0.15851 | 0.0 | 0.20 Other | | 0.01793 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323096.0 ave 323096 max 323096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323096 Ave neighs/atom = 80.774000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.903284097766, Press = -0.129551134199285 Setting up Verlet run ... Unit style : metal Current step : 228000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -13086.167 -13086.167 -13261.263 -13261.263 338.73576 338.73576 67518.082 67518.082 88.692644 88.692644 229000 -13092.401 -13092.401 -13263.425 -13263.425 330.85738 330.85738 67567.383 67567.383 -693.49242 -693.49242 Loop time of 80.4305 on 1 procs for 1000 steps with 4000 atoms Performance: 1.074 ns/day, 22.342 hours/ns, 12.433 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.218 | 80.218 | 80.218 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036055 | 0.036055 | 0.036055 | 0.0 | 0.04 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.15872 | 0.15872 | 0.15872 | 0.0 | 0.20 Other | | 0.01792 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322972.0 ave 322972 max 322972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322972 Ave neighs/atom = 80.743000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.903598914195, Press = -0.23417686274101 Setting up Verlet run ... Unit style : metal Current step : 229000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -13092.401 -13092.401 -13263.425 -13263.425 330.85738 330.85738 67567.383 67567.383 -693.49242 -693.49242 230000 -13086.426 -13086.426 -13260.589 -13260.589 336.93057 336.93057 67497.855 67497.855 360.54972 360.54972 Loop time of 79.716 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.143 hours/ns, 12.545 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.503 | 79.503 | 79.503 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036317 | 0.036317 | 0.036317 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.1587 | 0.1587 | 0.1587 | 0.0 | 0.20 Other | | 0.01807 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322832.0 ave 322832 max 322832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322832 Ave neighs/atom = 80.708000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.895260297707, Press = 0.000524594197028567 Setting up Verlet run ... Unit style : metal Current step : 230000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -13086.426 -13086.426 -13260.589 -13260.589 336.93057 336.93057 67497.855 67497.855 360.54972 360.54972 231000 -13089.053 -13089.053 -13262.598 -13262.598 335.7332 335.7332 67537.763 67537.763 -209.43354 -209.43354 Loop time of 79.5596 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.100 hours/ns, 12.569 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 | 79.348 | 79.348 | 79.348 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035976 | 0.035976 | 0.035976 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.15768 | 0.15768 | 0.15768 | 0.0 | 0.20 Other | | 0.01793 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323112.0 ave 323112 max 323112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323112 Ave neighs/atom = 80.778000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891367680866, Press = -0.354000086662567 Setting up Verlet run ... Unit style : metal Current step : 231000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -13089.053 -13089.053 -13262.598 -13262.598 335.7332 335.7332 67537.763 67537.763 -209.43354 -209.43354 232000 -13086.558 -13086.558 -13259.577 -13259.577 334.71793 334.71793 67565.029 67565.029 -266.18257 -266.18257 Loop time of 79.6564 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.127 hours/ns, 12.554 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 | 79.445 | 79.445 | 79.445 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035887 | 0.035887 | 0.035887 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.15813 | 0.15813 | 0.15813 | 0.0 | 0.20 Other | | 0.01773 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322876.0 ave 322876 max 322876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322876 Ave neighs/atom = 80.719000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.885735608583, Press = 0.0547419710592838 Setting up Verlet run ... Unit style : metal Current step : 232000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -13086.558 -13086.558 -13259.577 -13259.577 334.71793 334.71793 67565.029 67565.029 -266.18257 -266.18257 233000 -13088.5 -13088.5 -13262.82 -13262.82 337.23363 337.23363 67491.555 67491.555 234.65352 234.65352 Loop time of 80.2642 on 1 procs for 1000 steps with 4000 atoms Performance: 1.076 ns/day, 22.296 hours/ns, 12.459 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.049 | 80.049 | 80.049 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037525 | 0.037525 | 0.037525 | 0.0 | 0.05 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.15925 | 0.15925 | 0.15925 | 0.0 | 0.20 Other | | 0.01796 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322748.0 ave 322748 max 322748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322748 Ave neighs/atom = 80.687000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891263846454, Press = -0.214395324178024 Setting up Verlet run ... Unit style : metal Current step : 233000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -13088.5 -13088.5 -13262.82 -13262.82 337.23363 337.23363 67491.555 67491.555 234.65352 234.65352 234000 -13084.939 -13084.939 -13257.437 -13257.437 333.7088 333.7088 67560.605 67560.605 -203.44775 -203.44775 Loop time of 79.7154 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.143 hours/ns, 12.545 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.505 | 79.505 | 79.505 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035928 | 0.035928 | 0.035928 | 0.0 | 0.05 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.15709 | 0.15709 | 0.15709 | 0.0 | 0.20 Other | | 0.01779 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323080.0 ave 323080 max 323080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323080 Ave neighs/atom = 80.770000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890260017325, Press = -0.0862175103632535 Setting up Verlet run ... Unit style : metal Current step : 234000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -13084.939 -13084.939 -13257.437 -13257.437 333.7088 333.7088 67560.605 67560.605 -203.44775 -203.44775 235000 -13089.074 -13089.074 -13258.726 -13258.726 328.20342 328.20342 67496.959 67496.959 374.74489 374.74489 Loop time of 79.7945 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.165 hours/ns, 12.532 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.582 | 79.582 | 79.582 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036204 | 0.036204 | 0.036204 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.15803 | 0.15803 | 0.15803 | 0.0 | 0.20 Other | | 0.01776 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323046.0 ave 323046 max 323046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323046 Ave neighs/atom = 80.761500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892757558461, Press = -0.142411686738723 Setting up Verlet run ... Unit style : metal Current step : 235000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -13089.074 -13089.074 -13258.726 -13258.726 328.20342 328.20342 67496.959 67496.959 374.74489 374.74489 236000 -13086.191 -13086.191 -13260.404 -13260.404 337.02636 337.02636 67568.934 67568.934 -426.28603 -426.28603 Loop time of 79.5514 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.098 hours/ns, 12.570 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 | 79.34 | 79.34 | 79.34 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035897 | 0.035897 | 0.035897 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.15771 | 0.15771 | 0.15771 | 0.0 | 0.20 Other | | 0.01778 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323090.0 ave 323090 max 323090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323090 Ave neighs/atom = 80.772500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891406221023, Press = -0.150891666658997 Setting up Verlet run ... Unit style : metal Current step : 236000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -13086.191 -13086.191 -13260.404 -13260.404 337.02636 337.02636 67568.934 67568.934 -426.28603 -426.28603 237000 -13092.621 -13092.621 -13261.974 -13261.974 327.62454 327.62454 67492.956 67492.956 199.86882 199.86882 Loop time of 79.0515 on 1 procs for 1000 steps with 4000 atoms Performance: 1.093 ns/day, 21.959 hours/ns, 12.650 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.841 | 78.841 | 78.841 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036199 | 0.036199 | 0.036199 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.15704 | 0.15704 | 0.15704 | 0.0 | 0.20 Other | | 0.01773 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322852.0 ave 322852 max 322852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322852 Ave neighs/atom = 80.713000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892604998201, Press = -0.0895861497062054 Setting up Verlet run ... Unit style : metal Current step : 237000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -13092.621 -13092.621 -13261.974 -13261.974 327.62454 327.62454 67492.956 67492.956 199.86882 199.86882 238000 -13087.127 -13087.127 -13257.692 -13257.692 329.97051 329.97051 67523.541 67523.541 145.34537 145.34537 Loop time of 79.69 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.136 hours/ns, 12.549 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.478 | 79.478 | 79.478 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036006 | 0.036006 | 0.036006 | 0.0 | 0.05 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.15803 | 0.15803 | 0.15803 | 0.0 | 0.20 Other | | 0.01772 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323184.0 ave 323184 max 323184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323184 Ave neighs/atom = 80.796000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.885038433483, Press = -0.20558001186389 Setting up Verlet run ... Unit style : metal Current step : 238000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -13087.127 -13087.127 -13257.692 -13257.692 329.97051 329.97051 67523.541 67523.541 145.34537 145.34537 239000 -13088.23 -13088.23 -13260.624 -13260.624 333.50816 333.50816 67568.358 67568.358 -482.14369 -482.14369 Loop time of 80.259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.077 ns/day, 22.294 hours/ns, 12.460 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.046 | 80.046 | 80.046 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036202 | 0.036202 | 0.036202 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.15916 | 0.15916 | 0.15916 | 0.0 | 0.20 Other | | 0.01794 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323196.0 ave 323196 max 323196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323196 Ave neighs/atom = 80.799000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.888295597992, Press = -0.0776050841959575 Setting up Verlet run ... Unit style : metal Current step : 239000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -13088.23 -13088.23 -13260.624 -13260.624 333.50816 333.50816 67568.358 67568.358 -482.14369 -482.14369 240000 -13086.18 -13086.18 -13259.439 -13259.439 335.1806 335.1806 67418.063 67418.063 1282.7749 1282.7749 Loop time of 79.8722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.187 hours/ns, 12.520 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.66 | 79.66 | 79.66 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036272 | 0.036272 | 0.036272 | 0.0 | 0.05 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.15818 | 0.15818 | 0.15818 | 0.0 | 0.20 Other | | 0.01792 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322794.0 ave 322794 max 322794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322794 Ave neighs/atom = 80.698500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.893005442585, Press = -0.167295571509247 Setting up Verlet run ... Unit style : metal Current step : 240000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -13086.18 -13086.18 -13259.439 -13259.439 335.1806 335.1806 67418.063 67418.063 1282.7749 1282.7749 241000 -13082.659 -13082.659 -13255.287 -13255.287 333.96093 333.96093 67682.572 67682.572 -1396.0051 -1396.0051 Loop time of 79.3902 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.053 hours/ns, 12.596 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.178 | 79.178 | 79.178 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036762 | 0.036762 | 0.036762 | 0.0 | 0.05 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.15769 | 0.15769 | 0.15769 | 0.0 | 0.20 Other | | 0.01791 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323154.0 ave 323154 max 323154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323154 Ave neighs/atom = 80.788500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.902932993123, Press = -0.206551260378796 Setting up Verlet run ... Unit style : metal Current step : 241000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -13082.659 -13082.659 -13255.287 -13255.287 333.96093 333.96093 67682.572 67682.572 -1396.0051 -1396.0051 242000 -13086.037 -13086.037 -13258.857 -13258.857 334.33187 334.33187 67475.717 67475.717 707.43513 707.43513 Loop time of 79.3608 on 1 procs for 1000 steps with 4000 atoms Performance: 1.089 ns/day, 22.045 hours/ns, 12.601 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.15 | 79.15 | 79.15 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035887 | 0.035887 | 0.035887 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.15765 | 0.15765 | 0.15765 | 0.0 | 0.20 Other | | 0.0177 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322644.0 ave 322644 max 322644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322644 Ave neighs/atom = 80.661000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.902768709896, Press = -0.075126048379756 Setting up Verlet run ... Unit style : metal Current step : 242000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -13086.037 -13086.037 -13258.857 -13258.857 334.33187 334.33187 67475.717 67475.717 707.43513 707.43513 243000 -13087.954 -13087.954 -13259.821 -13259.821 332.48865 332.48865 67562.986 67562.986 -307.35658 -307.35658 Loop time of 80.0259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.229 hours/ns, 12.496 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.815 | 79.815 | 79.815 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035868 | 0.035868 | 0.035868 | 0.0 | 0.04 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.15751 | 0.15751 | 0.15751 | 0.0 | 0.20 Other | | 0.01784 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323024.0 ave 323024 max 323024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323024 Ave neighs/atom = 80.756000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.910406008024, Press = -0.186217810155479 Setting up Verlet run ... Unit style : metal Current step : 243000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -13087.954 -13087.954 -13259.821 -13259.821 332.48865 332.48865 67562.986 67562.986 -307.35658 -307.35658 244000 -13088.323 -13088.323 -13256.83 -13256.83 325.9877 325.9877 67476.786 67476.786 756.13002 756.13002 Loop time of 80.291 on 1 procs for 1000 steps with 4000 atoms Performance: 1.076 ns/day, 22.303 hours/ns, 12.455 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.076 | 80.076 | 80.076 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037542 | 0.037542 | 0.037542 | 0.0 | 0.05 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.15937 | 0.15937 | 0.15937 | 0.0 | 0.20 Other | | 0.01792 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322998.0 ave 322998 max 322998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322998 Ave neighs/atom = 80.749500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.907509581959, Press = -0.0836161702045683 Setting up Verlet run ... Unit style : metal Current step : 244000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -13088.323 -13088.323 -13256.83 -13256.83 325.9877 325.9877 67476.786 67476.786 756.13002 756.13002 245000 -13084.888 -13084.888 -13257.455 -13257.455 333.84156 333.84156 67568.059 67568.059 -256.14665 -256.14665 Loop time of 80.0505 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.236 hours/ns, 12.492 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.837 | 79.837 | 79.837 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036205 | 0.036205 | 0.036205 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.15893 | 0.15893 | 0.15893 | 0.0 | 0.20 Other | | 0.01794 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323242.0 ave 323242 max 323242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323242 Ave neighs/atom = 80.810500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.916429050291, Press = -0.192466384493642 Setting up Verlet run ... Unit style : metal Current step : 245000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -13084.888 -13084.888 -13257.455 -13257.455 333.84156 333.84156 67568.059 67568.059 -256.14665 -256.14665 246000 -13083.456 -13083.456 -13257.07 -13257.07 335.86644 335.86644 67558.058 67558.058 -139.48686 -139.48686 Loop time of 79.9806 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.217 hours/ns, 12.503 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.769 | 79.769 | 79.769 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036078 | 0.036078 | 0.036078 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.15813 | 0.15813 | 0.15813 | 0.0 | 0.20 Other | | 0.01784 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322898.0 ave 322898 max 322898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322898 Ave neighs/atom = 80.724500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.918363192433, Press = -0.112637384824106 Setting up Verlet run ... Unit style : metal Current step : 246000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 246000 -13083.456 -13083.456 -13257.07 -13257.07 335.86644 335.86644 67558.058 67558.058 -139.48686 -139.48686 247000 -13089.131 -13089.131 -13260.383 -13260.383 331.29883 331.29883 67507.509 67507.509 217.40381 217.40381 Loop time of 79.3537 on 1 procs for 1000 steps with 4000 atoms Performance: 1.089 ns/day, 22.043 hours/ns, 12.602 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.142 | 79.142 | 79.142 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035923 | 0.035923 | 0.035923 | 0.0 | 0.05 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.15766 | 0.15766 | 0.15766 | 0.0 | 0.20 Other | | 0.01779 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322874.0 ave 322874 max 322874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322874 Ave neighs/atom = 80.718500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.924456276138, Press = -0.183316488036887 Setting up Verlet run ... Unit style : metal Current step : 247000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 247000 -13089.131 -13089.131 -13260.383 -13260.383 331.29883 331.29883 67507.509 67507.509 217.40381 217.40381 248000 -13082.588 -13082.588 -13257.606 -13257.606 338.58395 338.58395 67616.393 67616.393 -702.37869 -702.37869 Loop time of 96.2687 on 1 procs for 1000 steps with 4000 atoms Performance: 0.897 ns/day, 26.741 hours/ns, 10.388 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.98 | 95.98 | 95.98 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070301 | 0.070301 | 0.070301 | 0.0 | 0.07 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.18005 | 0.18005 | 0.18005 | 0.0 | 0.19 Other | | 0.03817 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323104.0 ave 323104 max 323104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323104 Ave neighs/atom = 80.776000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.932361459751, Press = -0.118209548878134 Setting up Verlet run ... Unit style : metal Current step : 248000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 248000 -13082.588 -13082.588 -13257.606 -13257.606 338.58395 338.58395 67616.393 67616.393 -702.37869 -702.37869 249000 -13086.205 -13086.205 -13257.092 -13257.092 330.59295 330.59295 67389.503 67389.503 1779.9806 1779.9806 Loop time of 105.17 on 1 procs for 1000 steps with 4000 atoms Performance: 0.822 ns/day, 29.214 hours/ns, 9.508 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 | 104.88 | 104.88 | 104.88 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036813 | 0.036813 | 0.036813 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.23237 | 0.23237 | 0.23237 | 0.0 | 0.22 Other | | 0.01853 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322838.0 ave 322838 max 322838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322838 Ave neighs/atom = 80.709500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.92702673982, Press = -0.147352649863074 Setting up Verlet run ... Unit style : metal Current step : 249000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 249000 -13086.205 -13086.205 -13257.092 -13257.092 330.59295 330.59295 67389.503 67389.503 1779.9806 1779.9806 250000 -13089.241 -13089.241 -13255.716 -13255.716 322.05816 322.05816 67633.092 67633.092 -1017.4631 -1017.4631 Loop time of 104.108 on 1 procs for 1000 steps with 4000 atoms Performance: 0.830 ns/day, 28.919 hours/ns, 9.605 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.83 | 103.83 | 103.83 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037638 | 0.037638 | 0.037638 | 0.0 | 0.04 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.22265 | 0.22265 | 0.22265 | 0.0 | 0.21 Other | | 0.01857 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323412.0 ave 323412 max 323412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323412 Ave neighs/atom = 80.853000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.924516015293, Press = -0.199184075600281 Setting up Verlet run ... Unit style : metal Current step : 250000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 250000 -13089.241 -13089.241 -13255.716 -13255.716 322.05816 322.05816 67633.092 67633.092 -1017.4631 -1017.4631 251000 -13088.186 -13088.186 -13259.305 -13259.305 331.04051 331.04051 67451.744 67451.744 882.52517 882.52517 Loop time of 106.19 on 1 procs for 1000 steps with 4000 atoms Performance: 0.814 ns/day, 29.497 hours/ns, 9.417 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.95 | 105.95 | 105.95 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037179 | 0.037179 | 0.037179 | 0.0 | 0.04 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18313 | 0.18313 | 0.18313 | 0.0 | 0.17 Other | | 0.01838 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322754.0 ave 322754 max 322754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322754 Ave neighs/atom = 80.688500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.916897328639, Press = -0.027352613154511 Setting up Verlet run ... Unit style : metal Current step : 251000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 251000 -13088.186 -13088.186 -13259.305 -13259.305 331.04051 331.04051 67451.744 67451.744 882.52517 882.52517 252000 -13087.337 -13087.337 -13259.193 -13259.193 332.46591 332.46591 67584.885 67584.885 -657.36141 -657.36141 Loop time of 107.417 on 1 procs for 1000 steps with 4000 atoms Performance: 0.804 ns/day, 29.838 hours/ns, 9.309 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.16 | 107.16 | 107.16 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037508 | 0.037508 | 0.037508 | 0.0 | 0.03 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.20435 | 0.20435 | 0.20435 | 0.0 | 0.19 Other | | 0.01881 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323174.0 ave 323174 max 323174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323174 Ave neighs/atom = 80.793500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917223500259, Press = -0.273523784699846 Setting up Verlet run ... Unit style : metal Current step : 252000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 252000 -13087.337 -13087.337 -13259.193 -13259.193 332.46591 332.46591 67584.885 67584.885 -657.36141 -657.36141 253000 -13087.665 -13087.665 -13260.69 -13260.69 334.72798 334.72798 67496.209 67496.209 296.41694 296.41694 Loop time of 101.654 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.237 hours/ns, 9.837 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.4 | 101.4 | 101.4 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037158 | 0.037158 | 0.037158 | 0.0 | 0.04 Output | 4.17e-05 | 4.17e-05 | 4.17e-05 | 0.0 | 0.00 Modify | 0.20315 | 0.20315 | 0.20315 | 0.0 | 0.20 Other | | 0.01843 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322900.0 ave 322900 max 322900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322900 Ave neighs/atom = 80.725000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.915448138499, Press = -0.0103917908952763 Setting up Verlet run ... Unit style : metal Current step : 253000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 253000 -13087.665 -13087.665 -13260.69 -13260.69 334.72798 334.72798 67496.209 67496.209 296.41694 296.41694 254000 -13083.099 -13083.099 -13256.473 -13256.473 335.40448 335.40448 67538.355 67538.355 105.24322 105.24322 Loop time of 104.892 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.137 hours/ns, 9.534 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 | 104.65 | 104.65 | 104.65 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037194 | 0.037194 | 0.037194 | 0.0 | 0.04 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.18409 | 0.18409 | 0.18409 | 0.0 | 0.18 Other | | 0.01851 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323044.0 ave 323044 max 323044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323044 Ave neighs/atom = 80.761000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.920819946264, Press = -0.252826143204374 Setting up Verlet run ... Unit style : metal Current step : 254000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 254000 -13083.099 -13083.099 -13256.473 -13256.473 335.40448 335.40448 67538.355 67538.355 105.24322 105.24322 255000 -13085.71 -13085.71 -13256.802 -13256.802 330.98969 330.98969 67625.616 67625.616 -848.50368 -848.50368 Loop time of 104.973 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.159 hours/ns, 9.526 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 | 104.68 | 104.68 | 104.68 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036742 | 0.036742 | 0.036742 | 0.0 | 0.04 Output | 0.0003146 | 0.0003146 | 0.0003146 | 0.0 | 0.00 Modify | 0.23358 | 0.23358 | 0.23358 | 0.0 | 0.22 Other | | 0.0184 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323008.0 ave 323008 max 323008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323008 Ave neighs/atom = 80.752000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.925448340316, Press = 0.0540001038964543 Setting up Verlet run ... Unit style : metal Current step : 255000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 255000 -13085.71 -13085.71 -13256.802 -13256.802 330.98969 330.98969 67625.616 67625.616 -848.50368 -848.50368 256000 -13087.583 -13087.583 -13262.591 -13262.591 338.56487 338.56487 67382.994 67382.994 1536.3111 1536.3111 Loop time of 109.31 on 1 procs for 1000 steps with 4000 atoms Performance: 0.790 ns/day, 30.364 hours/ns, 9.148 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.05 | 109.05 | 109.05 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037144 | 0.037144 | 0.037144 | 0.0 | 0.03 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.20876 | 0.20876 | 0.20876 | 0.0 | 0.19 Other | | 0.01852 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322824.0 ave 322824 max 322824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322824 Ave neighs/atom = 80.706000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.936074549923, Press = -0.244055739738351 Setting up Verlet run ... Unit style : metal Current step : 256000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 256000 -13087.583 -13087.583 -13262.591 -13262.591 338.56487 338.56487 67382.994 67382.994 1536.3111 1536.3111 257000 -13086.172 -13086.172 -13258.747 -13258.747 333.85901 333.85901 67600.809 67600.809 -727.03356 -727.03356 Loop time of 103.753 on 1 procs for 1000 steps with 4000 atoms Performance: 0.833 ns/day, 28.820 hours/ns, 9.638 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.46 | 103.46 | 103.46 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076797 | 0.076797 | 0.076797 | 0.0 | 0.07 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.18275 | 0.18275 | 0.18275 | 0.0 | 0.18 Other | | 0.02831 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323404.0 ave 323404 max 323404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323404 Ave neighs/atom = 80.851000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.939941098091, Press = -0.114238718739434 Setting up Verlet run ... Unit style : metal Current step : 257000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 257000 -13086.172 -13086.172 -13258.747 -13258.747 333.85901 333.85901 67600.809 67600.809 -727.03356 -727.03356 258000 -13084.094 -13084.094 -13259.162 -13259.162 338.68087 338.68087 67508.896 67508.896 321.93123 321.93123 Loop time of 105.303 on 1 procs for 1000 steps with 4000 atoms Performance: 0.820 ns/day, 29.251 hours/ns, 9.496 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 | 105.06 | 105.06 | 105.06 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037139 | 0.037139 | 0.037139 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.18463 | 0.18463 | 0.18463 | 0.0 | 0.18 Other | | 0.01837 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322672.0 ave 322672 max 322672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322672 Ave neighs/atom = 80.668000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.947746991685, Press = -0.113440759633664 Setting up Verlet run ... Unit style : metal Current step : 258000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 258000 -13084.094 -13084.094 -13259.162 -13259.162 338.68087 338.68087 67508.896 67508.896 321.93123 321.93123 259000 -13089.743 -13089.743 -13257.581 -13257.581 324.69384 324.69384 67537.312 67537.312 -83.950378 -83.950378 Loop time of 106.118 on 1 procs for 1000 steps with 4000 atoms Performance: 0.814 ns/day, 29.477 hours/ns, 9.423 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.8 | 105.8 | 105.8 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057347 | 0.057347 | 0.057347 | 0.0 | 0.05 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.24421 | 0.24421 | 0.24421 | 0.0 | 0.23 Other | | 0.01834 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323064.0 ave 323064 max 323064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323064 Ave neighs/atom = 80.766000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.954924678041, Press = -0.205862115115105 Setting up Verlet run ... Unit style : metal Current step : 259000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 259000 -13089.743 -13089.743 -13257.581 -13257.581 324.69384 324.69384 67537.312 67537.312 -83.950378 -83.950378 260000 -13082.984 -13082.984 -13257.07 -13257.07 336.7809 336.7809 67556.441 67556.441 -133.54613 -133.54613 Loop time of 104.262 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.962 hours/ns, 9.591 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104 | 104 | 104 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036795 | 0.036795 | 0.036795 | 0.0 | 0.04 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.20492 | 0.20492 | 0.20492 | 0.0 | 0.20 Other | | 0.01837 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323038.0 ave 323038 max 323038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323038 Ave neighs/atom = 80.759500 Neighbor list builds = 0 Dangerous builds = 0 67532.045778296 LAMMPS calculation completed