LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.61496 3.61496 3.61496 Created orthogonal box = (0 0 0) to (36.1496 36.1496 36.1496) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000460863 secs Initial system volume: 47240.0246599372 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14029.123 -14029.123 -14159.979 -14159.979 253.15 253.15 47240.025 47240.025 2960.0636 2960.0636 1000 -13881.555 -13881.555 -14015.842 -14015.842 259.78572 259.78572 48483.521 48483.521 -3624.6416 -3624.6416 Loop time of 26.732 on 1 procs for 1000 steps with 4000 atoms Performance: 3.232 ns/day, 7.426 hours/ns, 37.408 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.237 | 26.237 | 26.237 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07173 | 0.07173 | 0.07173 | 0.0 | 0.27 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.36257 | 0.36257 | 0.36257 | 0.0 | 1.36 Other | | 0.06105 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13881.555 -13881.555 -14015.842 -14015.842 259.78572 259.78572 48483.521 48483.521 -3624.6416 -3624.6416 2000 -13895.786 -13895.786 -14024.28 -14024.28 248.57941 248.57941 48248.307 48248.307 1029.4919 1029.4919 Loop time of 25.0121 on 1 procs for 1000 steps with 4000 atoms Performance: 3.454 ns/day, 6.948 hours/ns, 39.981 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.451 | 24.451 | 24.451 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1295 | 0.1295 | 0.1295 | 0.0 | 0.52 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.39108 | 0.39108 | 0.39108 | 0.0 | 1.56 Other | | 0.04085 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621768 ave 621768 max 621768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621768 Ave neighs/atom = 155.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13895.786 -13895.786 -14024.28 -14024.28 248.57941 248.57941 48248.307 48248.307 1029.4919 1029.4919 3000 -13887.874 -13887.874 -14018.034 -14018.034 251.80357 251.80357 48354.322 48354.322 -784.28162 -784.28162 Loop time of 27.2956 on 1 procs for 1000 steps with 4000 atoms Performance: 3.165 ns/day, 7.582 hours/ns, 36.636 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.597 | 26.597 | 26.597 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10285 | 0.10285 | 0.10285 | 0.0 | 0.38 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.55474 | 0.55474 | 0.55474 | 0.0 | 2.03 Other | | 0.0414 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 627412 ave 627412 max 627412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 627412 Ave neighs/atom = 156.853 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13887.874 -13887.874 -14018.034 -14018.034 251.80357 251.80357 48354.322 48354.322 -784.28162 -784.28162 4000 -13892.139 -13892.139 -14023.663 -14023.663 254.44345 254.44345 48334.266 48334.266 -1151.0565 -1151.0565 Loop time of 26.7467 on 1 procs for 1000 steps with 4000 atoms Performance: 3.230 ns/day, 7.430 hours/ns, 37.388 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.286 | 26.286 | 26.286 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11569 | 0.11569 | 0.11569 | 0.0 | 0.43 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.32384 | 0.32384 | 0.32384 | 0.0 | 1.21 Other | | 0.02123 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 624812 ave 624812 max 624812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 624812 Ave neighs/atom = 156.203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13892.139 -13892.139 -14023.663 -14023.663 254.44345 254.44345 48334.266 48334.266 -1151.0565 -1151.0565 5000 -13888.507 -13888.507 -14021.221 -14021.221 256.74372 256.74372 48313.576 48313.576 -11.889503 -11.889503 Loop time of 26.7718 on 1 procs for 1000 steps with 4000 atoms Performance: 3.227 ns/day, 7.437 hours/ns, 37.353 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.242 | 26.242 | 26.242 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20329 | 0.20329 | 0.20329 | 0.0 | 0.76 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26521 | 0.26521 | 0.26521 | 0.0 | 0.99 Other | | 0.06133 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 625700 ave 625700 max 625700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625700 Ave neighs/atom = 156.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 255.285942793085, Press = 136.555246596075 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13888.507 -13888.507 -14021.221 -14021.221 256.74372 256.74372 48313.576 48313.576 -11.889503 -11.889503 6000 -13892.372 -13892.372 -14023.661 -14023.661 253.98687 253.98687 48303.95 48303.95 -129.16527 -129.16527 Loop time of 24.7345 on 1 procs for 1000 steps with 4000 atoms Performance: 3.493 ns/day, 6.871 hours/ns, 40.429 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.253 | 24.253 | 24.253 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11246 | 0.11246 | 0.11246 | 0.0 | 0.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3477 | 0.3477 | 0.3477 | 0.0 | 1.41 Other | | 0.02106 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 626130 ave 626130 max 626130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 626130 Ave neighs/atom = 156.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.968189594093, Press = 12.5136899646646 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13892.372 -13892.372 -14023.661 -14023.661 253.98687 253.98687 48303.95 48303.95 -129.16527 -129.16527 7000 -13888.828 -13888.828 -14021.526 -14021.526 256.71313 256.71313 48322.873 48322.873 -174.81821 -174.81821 Loop time of 25.0143 on 1 procs for 1000 steps with 4000 atoms Performance: 3.454 ns/day, 6.948 hours/ns, 39.977 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.561 | 24.561 | 24.561 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13296 | 0.13296 | 0.13296 | 0.0 | 0.53 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29917 | 0.29917 | 0.29917 | 0.0 | 1.20 Other | | 0.02114 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 625934 ave 625934 max 625934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625934 Ave neighs/atom = 156.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.325967491322, Press = -1.09283911061008 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13888.828 -13888.828 -14021.526 -14021.526 256.71313 256.71313 48322.873 48322.873 -174.81821 -174.81821 8000 -13891.227 -13891.227 -14022.335 -14022.335 253.63624 253.63624 48274.337 48274.337 849.15363 849.15363 Loop time of 24.8816 on 1 procs for 1000 steps with 4000 atoms Performance: 3.472 ns/day, 6.912 hours/ns, 40.190 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.34 | 24.34 | 24.34 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072412 | 0.072412 | 0.072412 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44769 | 0.44769 | 0.44769 | 0.0 | 1.80 Other | | 0.02095 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 625288 ave 625288 max 625288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625288 Ave neighs/atom = 156.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.069215692016, Press = -13.5896532813255 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13891.227 -13891.227 -14022.335 -14022.335 253.63624 253.63624 48274.337 48274.337 849.15363 849.15363 9000 -13891.023 -13891.023 -14021.567 -14021.567 252.54636 252.54636 48294.099 48294.099 381.34079 381.34079 Loop time of 24.9642 on 1 procs for 1000 steps with 4000 atoms Performance: 3.461 ns/day, 6.935 hours/ns, 40.057 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.321 | 24.321 | 24.321 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072902 | 0.072902 | 0.072902 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.5092 | 0.5092 | 0.5092 | 0.0 | 2.04 Other | | 0.06137 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 626844 ave 626844 max 626844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 626844 Ave neighs/atom = 156.711 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.216029954284, Press = -8.22183768592375 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13891.023 -13891.023 -14021.567 -14021.567 252.54636 252.54636 48294.099 48294.099 381.34079 381.34079 10000 -13890.971 -13890.971 -14019.209 -14019.209 248.08682 248.08682 48365.165 48365.165 -1212.2905 -1212.2905 Loop time of 24.9927 on 1 procs for 1000 steps with 4000 atoms Performance: 3.457 ns/day, 6.942 hours/ns, 40.012 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.551 | 24.551 | 24.551 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052632 | 0.052632 | 0.052632 | 0.0 | 0.21 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.36812 | 0.36812 | 0.36812 | 0.0 | 1.47 Other | | 0.02099 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 626106 ave 626106 max 626106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 626106 Ave neighs/atom = 156.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.360103920375, Press = -1.70164238579789 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13890.971 -13890.971 -14019.209 -14019.209 248.08682 248.08682 48365.165 48365.165 -1212.2905 -1212.2905 11000 -13887.562 -13887.562 -14019.627 -14019.627 255.48865 255.48865 48331.937 48331.937 -62.630813 -62.630813 Loop time of 24.9243 on 1 procs for 1000 steps with 4000 atoms Performance: 3.466 ns/day, 6.923 hours/ns, 40.121 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.422 | 24.422 | 24.422 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092535 | 0.092535 | 0.092535 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36897 | 0.36897 | 0.36897 | 0.0 | 1.48 Other | | 0.04098 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 624480 ave 624480 max 624480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 624480 Ave neighs/atom = 156.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.562719192404, Press = 0.707930572095369 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13887.562 -13887.562 -14019.627 -14019.627 255.48865 255.48865 48331.937 48331.937 -62.630813 -62.630813 12000 -13893.01 -13893.01 -14022.704 -14022.704 250.90303 250.90303 48347.798 48347.798 -1278.3548 -1278.3548 Loop time of 24.9573 on 1 procs for 1000 steps with 4000 atoms Performance: 3.462 ns/day, 6.933 hours/ns, 40.068 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.516 | 24.516 | 24.516 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072462 | 0.072462 | 0.072462 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34783 | 0.34783 | 0.34783 | 0.0 | 1.39 Other | | 0.02123 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 625416 ave 625416 max 625416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625416 Ave neighs/atom = 156.354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.520434080067, Press = 2.80182321426801 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13893.01 -13893.01 -14022.704 -14022.704 250.90303 250.90303 48347.798 48347.798 -1278.3548 -1278.3548 13000 -13888.704 -13888.704 -14020.964 -14020.964 255.8655 255.8655 48272.31 48272.31 1073.8572 1073.8572 Loop time of 27.6493 on 1 procs for 1000 steps with 4000 atoms Performance: 3.125 ns/day, 7.680 hours/ns, 36.167 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.125 | 27.125 | 27.125 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073065 | 0.073065 | 0.073065 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42953 | 0.42953 | 0.42953 | 0.0 | 1.55 Other | | 0.02178 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 625092 ave 625092 max 625092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625092 Ave neighs/atom = 156.273 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.314917637335, Press = 3.07597019391396 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13888.704 -13888.704 -14020.964 -14020.964 255.8655 255.8655 48272.31 48272.31 1073.8572 1073.8572 14000 -13893.554 -13893.554 -14022.46 -14022.46 249.37629 249.37629 48339.721 48339.721 -1034.0068 -1034.0068 Loop time of 30.9496 on 1 procs for 1000 steps with 4000 atoms Performance: 2.792 ns/day, 8.597 hours/ns, 32.311 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.405 | 30.405 | 30.405 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093041 | 0.093041 | 0.093041 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41003 | 0.41003 | 0.41003 | 0.0 | 1.32 Other | | 0.04152 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 626922 ave 626922 max 626922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 626922 Ave neighs/atom = 156.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.241279865644, Press = 3.23041036596186 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13893.554 -13893.554 -14022.46 -14022.46 249.37629 249.37629 48339.721 48339.721 -1034.0068 -1034.0068 15000 -13891.291 -13891.291 -14024.223 -14024.223 257.16742 257.16742 48267.677 48267.677 405.58316 405.58316 Loop time of 33.777 on 1 procs for 1000 steps with 4000 atoms Performance: 2.558 ns/day, 9.382 hours/ns, 29.606 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.291 | 33.291 | 33.291 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099062 | 0.099062 | 0.099062 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3257 | 0.3257 | 0.3257 | 0.0 | 0.96 Other | | 0.06124 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 625404 ave 625404 max 625404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625404 Ave neighs/atom = 156.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.274119698531, Press = 1.87298436987696 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13891.291 -13891.291 -14024.223 -14024.223 257.16742 257.16742 48267.677 48267.677 405.58316 405.58316 16000 -13886.252 -13886.252 -14019.838 -14019.838 258.43256 258.43256 48314.929 48314.929 258.0375 258.0375 Loop time of 33.8968 on 1 procs for 1000 steps with 4000 atoms Performance: 2.549 ns/day, 9.416 hours/ns, 29.501 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.274 | 33.274 | 33.274 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1135 | 0.1135 | 0.1135 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44806 | 0.44806 | 0.44806 | 0.0 | 1.32 Other | | 0.0611 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 627064 ave 627064 max 627064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 627064 Ave neighs/atom = 156.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.412532514426, Press = 0.389861323736062 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13886.252 -13886.252 -14019.838 -14019.838 258.43256 258.43256 48314.929 48314.929 258.0375 258.0375 17000 -13891.698 -13891.698 -14022.054 -14022.054 252.18083 252.18083 48303.364 48303.364 173.21693 173.21693 Loop time of 32.3849 on 1 procs for 1000 steps with 4000 atoms Performance: 2.668 ns/day, 8.996 hours/ns, 30.879 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.721 | 31.721 | 31.721 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093149 | 0.093149 | 0.093149 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.52978 | 0.52978 | 0.52978 | 0.0 | 1.64 Other | | 0.04131 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 626016 ave 626016 max 626016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 626016 Ave neighs/atom = 156.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.404150827331, Press = -0.309223239229368 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13891.698 -13891.698 -14022.054 -14022.054 252.18083 252.18083 48303.364 48303.364 173.21693 173.21693 18000 -13888.195 -13888.195 -14019.884 -14019.884 254.76187 254.76187 48327.48 48327.48 -107.6931 -107.6931 Loop time of 34.5643 on 1 procs for 1000 steps with 4000 atoms Performance: 2.500 ns/day, 9.601 hours/ns, 28.932 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.793 | 33.793 | 33.793 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13308 | 0.13308 | 0.13308 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.61698 | 0.61698 | 0.61698 | 0.0 | 1.79 Other | | 0.02125 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 626448 ave 626448 max 626448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 626448 Ave neighs/atom = 156.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.350028525133, Press = -2.45175189943166 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13888.195 -13888.195 -14019.884 -14019.884 254.76187 254.76187 48327.48 48327.48 -107.6931 -107.6931 19000 -13894.85 -13894.85 -14022.625 -14022.625 247.18957 247.18957 48323.826 48323.826 -759.78448 -759.78448 Loop time of 32.1483 on 1 procs for 1000 steps with 4000 atoms Performance: 2.688 ns/day, 8.930 hours/ns, 31.106 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.495 | 31.495 | 31.495 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12553 | 0.12553 | 0.12553 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46697 | 0.46697 | 0.46697 | 0.0 | 1.45 Other | | 0.0612 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 625480 ave 625480 max 625480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625480 Ave neighs/atom = 156.37 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.245234179881, Press = 0.228864791399938 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13894.85 -13894.85 -14022.625 -14022.625 247.18957 247.18957 48323.826 48323.826 -759.78448 -759.78448 20000 -13890.937 -13890.937 -14019.84 -14019.84 249.37154 249.37154 48277.226 48277.226 1170.4175 1170.4175 Loop time of 30.4609 on 1 procs for 1000 steps with 4000 atoms Performance: 2.836 ns/day, 8.461 hours/ns, 32.829 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.889 | 29.889 | 29.889 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11522 | 0.11522 | 0.11522 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35544 | 0.35544 | 0.35544 | 0.0 | 1.17 Other | | 0.1014 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 625728 ave 625728 max 625728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625728 Ave neighs/atom = 156.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.221073918023, Press = -2.12291019012125 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13890.937 -13890.937 -14019.84 -14019.84 249.37154 249.37154 48277.226 48277.226 1170.4175 1170.4175 21000 -13889.877 -13889.877 -14020.742 -14020.742 253.16738 253.16738 48334.848 48334.848 -575.24053 -575.24053 Loop time of 29.8994 on 1 procs for 1000 steps with 4000 atoms Performance: 2.890 ns/day, 8.305 hours/ns, 33.446 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.326 | 29.326 | 29.326 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12357 | 0.12357 | 0.12357 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38915 | 0.38915 | 0.38915 | 0.0 | 1.30 Other | | 0.06107 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 627080 ave 627080 max 627080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 627080 Ave neighs/atom = 156.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.11679282382, Press = -1.61236863750107 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13889.877 -13889.877 -14020.742 -14020.742 253.16738 253.16738 48334.848 48334.848 -575.24053 -575.24053 22000 -13890.725 -13890.725 -14022.788 -14022.788 255.48486 255.48486 48272.741 48272.741 884.6888 884.6888 Loop time of 28.3413 on 1 procs for 1000 steps with 4000 atoms Performance: 3.049 ns/day, 7.873 hours/ns, 35.284 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.64 | 27.64 | 27.64 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15328 | 0.15328 | 0.15328 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48683 | 0.48683 | 0.48683 | 0.0 | 1.72 Other | | 0.06109 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 625098 ave 625098 max 625098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625098 Ave neighs/atom = 156.274 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.189932626298, Press = -0.955464047622938 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13890.725 -13890.725 -14022.788 -14022.788 255.48486 255.48486 48272.741 48272.741 884.6888 884.6888 23000 -13886.49 -13886.49 -14018.677 -14018.677 255.72531 255.72531 48374.747 48374.747 -1344.4944 -1344.4944 Loop time of 29.7226 on 1 procs for 1000 steps with 4000 atoms Performance: 2.907 ns/day, 8.256 hours/ns, 33.644 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.104 | 29.104 | 29.104 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11301 | 0.11301 | 0.11301 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46461 | 0.46461 | 0.46461 | 0.0 | 1.56 Other | | 0.04112 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 627222 ave 627222 max 627222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 627222 Ave neighs/atom = 156.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.219901853382, Press = -0.424688730083457 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13886.49 -13886.49 -14018.677 -14018.677 255.72531 255.72531 48374.747 48374.747 -1344.4944 -1344.4944 24000 -13891.985 -13891.985 -14024.528 -14024.528 256.41377 256.41377 48297.936 48297.936 -279.28547 -279.28547 Loop time of 27.8691 on 1 procs for 1000 steps with 4000 atoms Performance: 3.100 ns/day, 7.741 hours/ns, 35.882 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.425 | 27.425 | 27.425 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077091 | 0.077091 | 0.077091 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30966 | 0.30966 | 0.30966 | 0.0 | 1.11 Other | | 0.05754 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621716 ave 621716 max 621716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621716 Ave neighs/atom = 155.429 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.024152027427, Press = -1.19299125502656 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13845.292 -13845.292 -13997.875 -13997.875 295.18378 295.18378 48468.59 48468.59 491.87108 491.87108 25000 -13851.494 -13851.494 -14000.154 -14000.154 287.59345 287.59345 48472.899 48472.899 -228.81434 -228.81434 Loop time of 26.1157 on 1 procs for 1000 steps with 4000 atoms Performance: 3.308 ns/day, 7.254 hours/ns, 38.291 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.602 | 25.602 | 25.602 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073218 | 0.073218 | 0.073218 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41966 | 0.41966 | 0.41966 | 0.0 | 1.61 Other | | 0.02123 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622330 ave 622330 max 622330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622330 Ave neighs/atom = 155.583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.933323572977, Press = 0.505155557134529 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13851.494 -13851.494 -14000.154 -14000.154 287.59345 287.59345 48472.899 48472.899 -228.81434 -228.81434 26000 -13846.726 -13846.726 -13997.001 -13997.001 290.71772 290.71772 48416.946 48416.946 1625.0904 1625.0904 Loop time of 24.4955 on 1 procs for 1000 steps with 4000 atoms Performance: 3.527 ns/day, 6.804 hours/ns, 40.824 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.955 | 23.955 | 23.955 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053264 | 0.053264 | 0.053264 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41568 | 0.41568 | 0.41568 | 0.0 | 1.70 Other | | 0.0711 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 622242 ave 622242 max 622242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622242 Ave neighs/atom = 155.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.957356293809, Press = -0.656258807998718 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13846.726 -13846.726 -13997.001 -13997.001 290.71772 290.71772 48416.946 48416.946 .728 688.06256 688.06256 27000 -13800.982 -13800.982 -13972.199 -13972.199 331.23057 331.23057 48673.211 48673.211 -201.3606 -201.3606 Loop time of 24.7311 on 1 procs for 1000 steps with 4000 atoms Performance: 3.494 ns/day, 6.870 hours/ns, 40.435 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.241 | 24.241 | 24.241 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13319 | 0.13319 | 0.13319 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33577 | 0.33577 | 0.33577 | 0.0 | 1.36 Other | | 0.0213 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618886 ave 618886 max 618886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618886 Ave neighs/atom = 154.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.339637252245, Press = -1.91364601060872 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13800.982 -13800.982 -13972.199 -13972.199 331.23057 331.23057 48673.211 48673.211 -201.3606 -201.3606 28000 -13803.987 -13803.987 -13974.385 -13974.385 329.64696 329.64696 48606.525 48606.525 1438.0651 1438.0651 Loop time of 22.8826 on 1 procs for 1000 steps with 4000 atoms Performance: 3.776 ns/day, 6.356 hours/ns, 43.701 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.432 | 22.432 | 22.432 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08287 | 0.08287 | 0.08287 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3264 | 0.3264 | 0.3264 | 0.0 | 1.43 Other | | 0.04095 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618334 ave 618334 max 618334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618334 Ave neighs/atom = 154.583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.416942839891, Press = -2.44358532119102 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13803.987 -13803.987 -13974.385 -13974.385 329.64696 329.64696 48606.525 48606.525 1438.0651 1438.0651 29000 -13805.388 -13805.388 -13978.158 -13978.158 334.23494 334.23494 48546.638 48546.638 2233.5218 2233.5218 Loop time of 22.9059 on 1 procs for 1000 steps with 4000 atoms Performance: 3.772 ns/day, 6.363 hours/ns, 43.657 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.425 | 22.425 | 22.425 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083208 | 0.083208 | 0.083208 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35666 | 0.35666 | 0.35666 | 0.0 | 1.56 Other | | 0.04141 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619580 ave 619580 max 619580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619580 Ave neighs/atom = 154.895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.443659278299, Press = -0.85896848066957 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13805.388 -13805.388 -13978.158 -13978.158 334.23494 334.23494 48546.638 48546.638 2233.5218 2233.5218 30000 -13795.224 -13795.224 -13972.252 -13972.252 342.47347 342.47347 48667.657 48667.657 5.0740898 5.0740898 Loop time of 20.8421 on 1 procs for 1000 steps with 4000 atoms Performance: 4.145 ns/day, 5.789 hours/ns, 47.980 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.401 | 20.401 | 20.401 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073928 | 0.073928 | 0.073928 | 0.0 | 0.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32611 | 0.32611 | 0.32611 | 0.0 | 1.56 Other | | 0.04121 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621050 ave 621050 max 621050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621050 Ave neighs/atom = 155.262 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.484205347043, Press = -1.70422700354199 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13795.224 -13795.224 -13972.252 -13972.252 342.47347 342.47347 48667.657 48667.657 5.0740898 5.0740898 31000 -13804.994 -13804.994 -13975.847 -13975.847 330.52577 330.52577 48653.759 48653.759 -419.99399 -419.99399 Loop time of 20.3113 on 1 procs for 1000 steps with 4000 atoms Performance: 4.254 ns/day, 5.642 hours/ns, 49.234 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.891 | 19.891 | 19.891 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1335 | 0.1335 | 0.1335 | 0.0 | 0.66 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26585 | 0.26585 | 0.26585 | 0.0 | 1.31 Other | | 0.0212 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618320 ave 618320 max 618320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618320 Ave neighs/atom = 154.58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.513354915857, Press = -4.40653322586017 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13804.994 -13804.994 -13975.847 -13975.847 330.52577 330.52577 48653.759 48653.759 -419.99399 -419.99399 32000 -13797.943 -13797.943 -13970.221 -13970.221 333.2834 333.2834 48674.674 48674.674 65.855988 65.855988 Loop time of 22.7534 on 1 procs for 1000 steps with 4000 atoms Performance: 3.797 ns/day, 6.320 hours/ns, 43.950 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.372 | 22.372 | 22.372 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073414 | 0.073414 | 0.073414 | 0.0 | 0.32 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22627 | 0.22627 | 0.22627 | 0.0 | 0.99 Other | | 0.08145 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618782 ave 618782 max 618782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618782 Ave neighs/atom = 154.696 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.579646801995, Press = -1.37923267788329 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13797.943 -13797.943 -13970.221 -13970.221 333.2834 333.2834 48674.674 48674.674 65.855988 65.855988 33000 -13806.716 -13806.716 -13975.796 -13975.796 327.0961 327.0961 48692.281 48692.281 -1331.5237 -1331.5237 Loop time of 24.2606 on 1 procs for 1000 steps with 4000 atoms Performance: 3.561 ns/day, 6.739 hours/ns, 41.219 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.822 | 23.822 | 23.822 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072931 | 0.072931 | 0.072931 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3147 | 0.3147 | 0.3147 | 0.0 | 1.30 Other | | 0.05129 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618216 ave 618216 max 618216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618216 Ave neighs/atom = 154.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.597534695696, Press = -1.35794721879131 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13806.716 -13806.716 -13975.796 -13975.796 327.0961 327.0961 48692.281 48692.281 -1331.5237 -1331.5237 34000 -13799.587 -13799.587 -13975.884 -13975.884 341.05774 341.05774 48653.156 48653.156 -212.06668 -212.06668 Loop time of 24.2654 on 1 procs for 1000 steps with 4000 atoms Performance: 3.561 ns/day, 6.740 hours/ns, 41.211 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.818 | 23.818 | 23.818 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072344 | 0.072344 | 0.072344 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3126 | 0.3126 | 0.3126 | 0.0 | 1.29 Other | | 0.06227 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617934 ave 617934 max 617934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617934 Ave neighs/atom = 154.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.625864263862, Press = -0.771970882347139 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13799.587 -13799.587 -13975.884 -13975.884 341.05774 341.05774 48653.156 48653.156 -212.06668 -212.06668 35000 -13799.915 -13799.915 -13970.906 -13970.906 330.79435 330.79435 48669.669 48669.669 33.870511 33.870511 Loop time of 24.0261 on 1 procs for 1000 steps with 4000 atoms Performance: 3.596 ns/day, 6.674 hours/ns, 41.621 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.571 | 23.571 | 23.571 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07197 | 0.07197 | 0.07197 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34225 | 0.34225 | 0.34225 | 0.0 | 1.42 Other | | 0.04102 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618626 ave 618626 max 618626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618626 Ave neighs/atom = 154.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.612828371881, Press = -2.14416923156591 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13799.915 -13799.915 -13970.906 -13970.906 330.79435 330.79435 48669.669 48669.669 33.870511 33.870511 36000 -13807.794 -13807.794 -13979.167 -13979.167 331.53342 331.53342 48616.586 48616.586 -63.649168 -63.649168 Loop time of 23.9922 on 1 procs for 1000 steps with 4000 atoms Performance: 3.601 ns/day, 6.664 hours/ns, 41.680 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.616 | 23.616 | 23.616 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092302 | 0.092302 | 0.092302 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24261 | 0.24261 | 0.24261 | 0.0 | 1.01 Other | | 0.04107 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618254 ave 618254 max 618254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618254 Ave neighs/atom = 154.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.58640893809, Press = -0.737976073934639 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13807.794 -13807.794 -13979.167 -13979.167 331.53342 331.53342 48616.586 48616.586 -63.649168 -63.649168 37000 -13798.419 -13798.419 -13972.352 -13972.352 336.4851 336.4851 48626.595 48626.595 1076.4707 1076.4707 Loop time of 24.1505 on 1 procs for 1000 steps with 4000 atoms Performance: 3.578 ns/day, 6.708 hours/ns, 41.407 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.652 | 23.652 | 23.652 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095117 | 0.095117 | 0.095117 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34251 | 0.34251 | 0.34251 | 0.0 | 1.42 Other | | 0.06093 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619144 ave 619144 max 619144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619144 Ave neighs/atom = 154.786 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.558529268025, Press = 0.263862043095615 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13798.419 -13798.419 -13972.352 -13972.352 336.4851 336.4851 48626.595 48626.595 1076.4707 1076.4707 38000 -13803.73 -13803.73 -13973.219 -13973.219 327.8863 327.8863 48610.503 48610.503 1565.2307 1565.2307 Loop time of 24.2118 on 1 procs for 1000 steps with 4000 atoms Performance: 3.569 ns/day, 6.725 hours/ns, 41.302 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.805 | 23.805 | 23.805 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13226 | 0.13226 | 0.13226 | 0.0 | 0.55 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.25377 | 0.25377 | 0.25377 | 0.0 | 1.05 Other | | 0.02087 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618956 ave 618956 max 618956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618956 Ave neighs/atom = 154.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.561545365188, Press = 0.740908877043309 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13803.73 -13803.73 -13973.219 -13973.219 327.8863 327.8863 48610.503 48610.503 1565.2307 1565.2307 39000 -13809.441 -13809.441 -13977.972 -13977.972 326.03484 326.03484 48613.008 48613.008 308.6459 308.6459 Loop time of 24.0202 on 1 procs for 1000 steps with 4000 atoms Performance: 3.597 ns/day, 6.672 hours/ns, 41.632 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.474 | 23.474 | 23.474 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18258 | 0.18258 | 0.18258 | 0.0 | 0.76 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34289 | 0.34289 | 0.34289 | 0.0 | 1.43 Other | | 0.02104 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619936 ave 619936 max 619936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619936 Ave neighs/atom = 154.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.550198487681, Press = -0.313856854223833 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13809.441 -13809.441 -13977.972 -13977.972 326.03484 326.03484 48613.008 48613.008 308.6459 308.6459 40000 -13798.871 -13798.871 -13974 -13974 338.79786 338.79786 48628.797 48628.797 820.8148 820.8148 Loop time of 24.1562 on 1 procs for 1000 steps with 4000 atoms Performance: 3.577 ns/day, 6.710 hours/ns, 41.397 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.638 | 23.638 | 23.638 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17437 | 0.17437 | 0.17437 | 0.0 | 0.72 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32248 | 0.32248 | 0.32248 | 0.0 | 1.33 Other | | 0.02082 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619532 ave 619532 max 619532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619532 Ave neighs/atom = 154.883 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.522318141281, Press = -1.04392113201696 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13798.871 -13798.871 -13974 -13974 338.79786 338.79786 48628.797 48628.797 820.8148 820.8148 41000 -13805.966 -13805.966 -13976.829 -13976.829 330.54626 330.54626 48620.15 48620.15 503.51652 503.51652 Loop time of 22.5853 on 1 procs for 1000 steps with 4000 atoms Performance: 3.825 ns/day, 6.274 hours/ns, 44.277 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.208 | 22.208 | 22.208 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092241 | 0.092241 | 0.092241 | 0.0 | 0.41 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26419 | 0.26419 | 0.26419 | 0.0 | 1.17 Other | | 0.02092 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619460 ave 619460 max 619460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619460 Ave neighs/atom = 154.865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.491297158378, Press = -2.05222307565699 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13805.966 -13805.966 -13976.829 -13976.829 330.54626 330.54626 48620.15 48620.15 503.51652 503.51652 42000 -13796.897 -13796.897 -13970.774 -13970.774 336.37539 336.37539 48630.8 48630.8 1432.2179 1432.2179 Loop time of 19.1213 on 1 procs for 1000 steps with 4000 atoms Performance: 4.519 ns/day, 5.311 hours/ns, 52.298 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.786 | 18.786 | 18.786 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052441 | 0.052441 | 0.052441 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26232 | 0.26232 | 0.26232 | 0.0 | 1.37 Other | | 0.02091 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619832 ave 619832 max 619832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619832 Ave neighs/atom = 154.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.5065605806, Press = -0.475988605946051 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13796.897 -13796.897 -13970.774 -13970.774 336.37539 336.37539 48630.8 48630.8 1432.2179 1432.2179 43000 -13804.706 -13804.706 -13976.414 -13976.414 332.18047 332.18047 48622.778 48622.778 514.41822 514.41822 Loop time of 19.0842 on 1 procs for 1000 steps with 4000 atoms Performance: 4.527 ns/day, 5.301 hours/ns, 52.399 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.711 | 18.711 | 18.711 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091462 | 0.091462 | 0.091462 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26112 | 0.26112 | 0.26112 | 0.0 | 1.37 Other | | 0.0207 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619418 ave 619418 max 619418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619418 Ave neighs/atom = 154.855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.535062403181, Press = 0.532512480544085 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13804.706 -13804.706 -13976.414 -13976.414 332.18047 332.18047 48622.778 48622.778 514.41822 514.41822 44000 -13797.875 -13797.875 -13975.764 -13975.764 344.13837 344.13837 48675.368 48675.368 -489.23668 -489.23668 Loop time of 18.7867 on 1 procs for 1000 steps with 4000 atoms Performance: 4.599 ns/day, 5.219 hours/ns, 53.229 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.411 | 18.411 | 18.411 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091744 | 0.091744 | 0.091744 | 0.0 | 0.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24349 | 0.24349 | 0.24349 | 0.0 | 1.30 Other | | 0.0409 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619438 ave 619438 max 619438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619438 Ave neighs/atom = 154.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.544402698614, Press = 0.287951113890706 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13797.875 -13797.875 -13975.764 -13975.764 344.13837 344.13837 48675.368 48675.368 -489.23668 -489.23668 45000 -13804.023 -13804.023 -13978.184 -13978.184 336.92734 336.92734 48630.477 48630.477 -31.099209 -31.099209 Loop time of 23.6912 on 1 procs for 1000 steps with 4000 atoms Performance: 3.647 ns/day, 6.581 hours/ns, 42.210 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.199 | 23.199 | 23.199 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15124 | 0.15124 | 0.15124 | 0.0 | 0.64 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32029 | 0.32029 | 0.32029 | 0.0 | 1.35 Other | | 0.02051 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618394 ave 618394 max 618394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618394 Ave neighs/atom = 154.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.536441713562, Press = 0.76420457745103 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13804.023 -13804.023 -13978.184 -13978.184 336.92734 336.92734 48630.477 48630.477 -31.099209 -31.099209 46000 -13801.21 -13801.21 -13975.008 -13975.008 336.22431 336.22431 48641.148 48641.148 441.5736 441.5736 Loop time of 23.7289 on 1 procs for 1000 steps with 4000 atoms Performance: 3.641 ns/day, 6.591 hours/ns, 42.143 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.235 | 23.235 | 23.235 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13118 | 0.13118 | 0.13118 | 0.0 | 0.55 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.32238 | 0.32238 | 0.32238 | 0.0 | 1.36 Other | | 0.04038 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619192 ave 619192 max 619192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619192 Ave neighs/atom = 154.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.515136383825, Press = -0.0866257951249154 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13801.21 -13801.21 -13975.008 -13975.008 336.22431 336.22431 48641.148 48641.148 441.5736 441.5736 47000 -13807.938 -13807.938 -13976.943 -13976.943 326.95222 326.95222 48630.267 48630.267 62.062156 62.062156 Loop time of 23.8663 on 1 procs for 1000 steps with 4000 atoms Performance: 3.620 ns/day, 6.630 hours/ns, 41.900 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.335 | 23.335 | 23.335 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11078 | 0.11078 | 0.11078 | 0.0 | 0.46 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38019 | 0.38019 | 0.38019 | 0.0 | 1.59 Other | | 0.04064 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619062 ave 619062 max 619062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619062 Ave neighs/atom = 154.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.460161981099, Press = -1.34123136830882 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13807.938 -13807.938 -13976.943 -13976.943 326.95222 326.95222 48630.267 48630.267 62.062156 62.062156 48000 -13800.653 -13800.653 -13972.568 -13972.568 332.58112 332.58112 48684.245 48684.245 -665.14777 -665.14777 Loop time of 23.7691 on 1 procs for 1000 steps with 4000 atoms Performance: 3.635 ns/day, 6.603 hours/ns, 42.071 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.176 | 23.176 | 23.176 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13095 | 0.13095 | 0.13095 | 0.0 | 0.55 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40098 | 0.40098 | 0.40098 | 0.0 | 1.69 Other | | 0.06073 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619162 ave 619162 max 619162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619162 Ave neighs/atom = 154.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.45471351098, Press = -0.569701138697851 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13800.653 -13800.653 -13972.568 -13972.568 332.58112 332.58112 48684.245 48684.245 -665.14777 -665.14777 49000 -13802.93 -13802.93 -13976.815 -13976.815 336.39134 336.39134 48621.049 48621.049 355.12423 355.12423 Loop time of 23.7004 on 1 procs for 1000 steps with 4000 atoms Performance: 3.646 ns/day, 6.583 hours/ns, 42.193 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.309 | 23.309 | 23.309 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091081 | 0.091081 | 0.091081 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25996 | 0.25996 | 0.25996 | 0.0 | 1.10 Other | | 0.04071 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617910 ave 617910 max 617910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617910 Ave neighs/atom = 154.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.424261584911, Press = -1.81336674536781 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13802.93 -13802.93 -13976.815 -13976.815 336.39134 336.39134 48621.049 48621.049 355.12423 355.12423 50000 -13802.106 -13802.106 -13974.428 -13974.428 333.36708 333.36708 48670.605 48670.605 -526.65894 -526.65894 Loop time of 23.9036 on 1 procs for 1000 steps with 4000 atoms Performance: 3.615 ns/day, 6.640 hours/ns, 41.835 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.351 | 23.351 | 23.351 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11084 | 0.11084 | 0.11084 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42077 | 0.42077 | 0.42077 | 0.0 | 1.76 Other | | 0.02062 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619224 ave 619224 max 619224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619224 Ave neighs/atom = 154.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.405580129924, Press = -2.2590860036083 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13802.106 -13802.106 -13974.428 -13974.428 333.36708 333.36708 48670.605 48670.605 -526.65894 -526.65894 51000 -13803.083 -13803.083 -13976.762 -13976.762 335.99445 335.99445 48576.959 48576.959 1796.7218 1796.7218 Loop time of 23.7063 on 1 procs for 1000 steps with 4000 atoms Performance: 3.645 ns/day, 6.585 hours/ns, 42.183 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.175 | 23.175 | 23.175 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090822 | 0.090822 | 0.090822 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41969 | 0.41969 | 0.41969 | 0.0 | 1.77 Other | | 0.02049 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618458 ave 618458 max 618458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618458 Ave neighs/atom = 154.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.398299807553, Press = -1.48201059814986 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13803.083 -13803.083 -13976.762 -13976.762 335.99445 335.99445 48576.959 48576.959 1796.7218 1796.7218 52000 -13806.441 -13806.441 -13978.06 -13978.06 332.00841 332.00841 48591.688 48591.688 940.40378 940.40378 Loop time of 23.7415 on 1 procs for 1000 steps with 4000 atoms Performance: 3.639 ns/day, 6.595 hours/ns, 42.120 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.247 | 23.247 | 23.247 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17102 | 0.17102 | 0.17102 | 0.0 | 0.72 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23954 | 0.23954 | 0.23954 | 0.0 | 1.01 Other | | 0.08376 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620590 ave 620590 max 620590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620590 Ave neighs/atom = 155.148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.389352079637, Press = -0.452074535913462 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13806.441 -13806.441 -13978.06 -13978.06 332.00841 332.00841 48591.688 48591.688 940.40378 940.40378 53000 -13798.839 -13798.839 -13968.937 -13968.937 329.06587 329.06587 48706.389 48706.389 -253.96187 -253.96187 Loop time of 23.8999 on 1 procs for 1000 steps with 4000 atoms Performance: 3.615 ns/day, 6.639 hours/ns, 41.841 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.483 | 23.483 | 23.483 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091265 | 0.091265 | 0.091265 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28105 | 0.28105 | 0.28105 | 0.0 | 1.18 Other | | 0.04407 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620142 ave 620142 max 620142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620142 Ave neighs/atom = 155.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.367151621656, Press = -0.524578296916568 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13798.839 -13798.839 -13968.937 -13968.937 329.06587 329.06587 48706.389 48706.389 -253.96187 -253.96187 54000 -13798.374 -13798.374 -13972.743 -13972.743 337.32901 337.32901 48705.485 48705.485 -1166.123 -1166.123 Loop time of 23.6075 on 1 procs for 1000 steps with 4000 atoms Performance: 3.660 ns/day, 6.558 hours/ns, 42.359 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.977 | 22.977 | 22.977 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.171 | 0.171 | 0.171 | 0.0 | 0.72 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41936 | 0.41936 | 0.41936 | 0.0 | 1.78 Other | | 0.04058 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617744 ave 617744 max 617744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617744 Ave neighs/atom = 154.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.373202035204, Press = -0.00921584001512275 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13798.374 -13798.374 -13972.743 -13972.743 337.32901 337.32901 48705.485 48705.485 -1166.123 -1166.123 55000 -13805.195 -13805.195 -13977.212 -13977.212 332.77972 332.77972 48668.433 48668.433 -1038.1161 -1038.1161 Loop time of 23.5212 on 1 procs for 1000 steps with 4000 atoms Performance: 3.673 ns/day, 6.534 hours/ns, 42.515 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.089 | 23.089 | 23.089 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070547 | 0.070547 | 0.070547 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3407 | 0.3407 | 0.3407 | 0.0 | 1.45 Other | | 0.02071 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617408 ave 617408 max 617408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617408 Ave neighs/atom = 154.352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.369562387074, Press = -0.926695767083839 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13805.195 -13805.195 -13977.212 -13977.212 332.77972 332.77972 48668.433 48668.433 -1038.1161 -1038.1161 56000 -13804.714 -13804.714 -13975.022 -13975.022 329.47241 329.47241 48651.104 48651.104 -53.244097 -53.244097 Loop time of 23.6935 on 1 procs for 1000 steps with 4000 atoms Performance: 3.647 ns/day, 6.582 hours/ns, 42.206 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.322 | 23.322 | 23.322 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05083 | 0.05083 | 0.05083 | 0.0 | 0.21 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.28012 | 0.28012 | 0.28012 | 0.0 | 1.18 Other | | 0.04059 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618472 ave 618472 max 618472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618472 Ave neighs/atom = 154.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.36465358105, Press = -0.780902755966584 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13804.714 -13804.714 -13975.022 -13975.022 329.47241 329.47241 48651.104 48651.104 -53.244097 -53.244097 57000 -13803.011 -13803.011 -13972.979 -13972.979 328.81381 328.81381 48735.323 48735.323 -1913.9326 -1913.9326 Loop time of 23.7368 on 1 procs for 1000 steps with 4000 atoms Performance: 3.640 ns/day, 6.594 hours/ns, 42.129 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.385 | 23.385 | 23.385 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11101 | 0.11101 | 0.11101 | 0.0 | 0.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2199 | 0.2199 | 0.2199 | 0.0 | 0.93 Other | | 0.02054 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618910 ave 618910 max 618910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618910 Ave neighs/atom = 154.727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.369741153863, Press = -0.875895984729034 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13803.011 -13803.011 -13972.979 -13972.979 328.81381 328.81381 48735.323 48735.323 -1913.9326 -1913.9326 58000 -13795.465 -13795.465 -13970.659 -13970.659 338.92361 338.92361 48743.607 48743.607 -1665.9918 -1665.9918 Loop time of 23.5676 on 1 procs for 1000 steps with 4000 atoms Performance: 3.666 ns/day, 6.547 hours/ns, 42.431 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.935 | 22.935 | 22.935 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11102 | 0.11102 | 0.11102 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41954 | 0.41954 | 0.41954 | 0.0 | 1.78 Other | | 0.1023 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617090 ave 617090 max 617090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617090 Ave neighs/atom = 154.273 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.383362410506, Press = -0.0524731287114275 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13795.465 -13795.465 -13970.659 -13970.659 338.92361 338.92361 48743.607 48743.607 -1665.9918 -1665.9918 59000 -13805.855 -13805.855 -13976.447 -13976.447 330.02033 330.02033 48681.383 48681.383 -1135.9165 -1135.9165 Loop time of 22.5093 on 1 procs for 1000 steps with 4000 atoms Performance: 3.838 ns/day, 6.253 hours/ns, 44.426 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.041 | 22.041 | 22.041 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13761 | 0.13761 | 0.13761 | 0.0 | 0.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28981 | 0.28981 | 0.28981 | 0.0 | 1.29 Other | | 0.04057 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 616720 ave 616720 max 616720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616720 Ave neighs/atom = 154.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.40509263761, Press = -0.252317294597659 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13805.855 -13805.855 -13976.447 -13976.447 330.02033 330.02033 48681.383 48681.383 -1135.9165 -1135.9165 60000 -13799.154 -13799.154 -13973.186 -13973.186 336.6781 336.6781 48648.779 48648.779 411.50003 411.50003 Loop time of 23.8356 on 1 procs for 1000 steps with 4000 atoms Performance: 3.625 ns/day, 6.621 hours/ns, 41.954 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.463 | 23.463 | 23.463 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051258 | 0.051258 | 0.051258 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2809 | 0.2809 | 0.2809 | 0.0 | 1.18 Other | | 0.04084 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617582 ave 617582 max 617582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617582 Ave neighs/atom = 154.395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.43777966063, Press = -0.334388100662313 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13799.154 -13799.154 -13973.186 -13973.186 336.6781 336.6781 48648.779 48648.779 411.50003 411.50003 61000 -13805.029 -13805.029 -13977.756 -13977.756 334.15145 334.15145 48625.146 48625.146 260.79945 260.79945 Loop time of 20.9921 on 1 procs for 1000 steps with 4000 atoms Performance: 4.116 ns/day, 5.831 hours/ns, 47.637 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.701 | 20.701 | 20.701 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07066 | 0.07066 | 0.07066 | 0.0 | 0.34 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.19959 | 0.19959 | 0.19959 | 0.0 | 0.95 Other | | 0.02044 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618892 ave 618892 max 618892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618892 Ave neighs/atom = 154.723 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.437931749422, Press = -0.412517261517478 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13805.029 -13805.029 -13977.756 -13977.756 334.15145 334.15145 48625.146 48625.146 260.79945 260.79945 62000 -13806.5 -13806.5 -13977.615 -13977.615 331.03459 331.03459 48552.416 48552.416 1971.174 1971.174 Loop time of 22.9055 on 1 procs for 1000 steps with 4000 atoms Performance: 3.772 ns/day, 6.363 hours/ns, 43.658 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.461 | 22.461 | 22.461 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092137 | 0.092137 | 0.092137 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33178 | 0.33178 | 0.33178 | 0.0 | 1.45 Other | | 0.02054 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619420 ave 619420 max 619420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619420 Ave neighs/atom = 154.855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.400732276996, Press = -0.505954605985868 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13806.5 -13806.5 -13977.615 -13977.615 331.03459 331.03459 48552.416 48552.416 1971.174 1971.174 63000 -13803.685 -13803.685 -13975.009 -13975.009 331.43825 331.43825 48660.693 48660.693 -521.84337 -521.84337 Loop time of 22.9281 on 1 procs for 1000 steps with 4000 atoms Performance: 3.768 ns/day, 6.369 hours/ns, 43.615 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.436 | 22.436 | 22.436 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.111 | 0.111 | 0.111 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25992 | 0.25992 | 0.25992 | 0.0 | 1.13 Other | | 0.1208 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621204 ave 621204 max 621204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621204 Ave neighs/atom = 155.301 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.412497379342, Press = -1.25484168700108 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13803.685 -13803.685 -13975.009 -13975.009 331.43825 331.43825 48660.693 48660.693 -521.84337 -521.84337 64000 -13797.495 -13797.495 -13970.398 -13970.398 334.4934 334.4934 48683.714 48683.714 -105.48742 -105.48742 Loop time of 25.5285 on 1 procs for 1000 steps with 4000 atoms Performance: 3.384 ns/day, 7.091 hours/ns, 39.172 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.989 | 24.989 | 24.989 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1304 | 0.1304 | 0.1304 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36809 | 0.36809 | 0.36809 | 0.0 | 1.44 Other | | 0.0406 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618466 ave 618466 max 618466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618466 Ave neighs/atom = 154.617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.418655900507, Press = -0.566749583205324 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13797.495 -13797.495 -13970.398 -13970.398 334.4934 334.4934 48683.714 48683.714 -105.48742 -105.48742 65000 -13803.412 -13803.412 -13977.145 -13977.145 336.09825 336.09825 48636.182 48636.182 33.774369 33.774369 Loop time of 26.6076 on 1 procs for 1000 steps with 4000 atoms Performance: 3.247 ns/day, 7.391 hours/ns, 37.583 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.099 | 26.099 | 26.099 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13046 | 0.13046 | 0.13046 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31813 | 0.31813 | 0.31813 | 0.0 | 1.20 Other | | 0.06029 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618126 ave 618126 max 618126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618126 Ave neighs/atom = 154.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.440888076437, Press = -1.05944585129829 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13803.412 -13803.412 -13977.145 -13977.145 336.09825 336.09825 48636.182 48636.182 33.774369 33.774369 66000 -13807.742 -13807.742 -13980.535 -13980.535 334.27953 334.27953 48627.266 48627.266 -772.88576 -772.88576 Loop time of 26.8541 on 1 procs for 1000 steps with 4000 atoms Performance: 3.217 ns/day, 7.459 hours/ns, 37.238 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.267 | 26.267 | 26.267 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13267 | 0.13267 | 0.13267 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41477 | 0.41477 | 0.41477 | 0.0 | 1.54 Other | | 0.03997 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618904 ave 618904 max 618904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618904 Ave neighs/atom = 154.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.384402608964, Press = -0.821729846590156 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13807.742 -13807.742 -13980.535 -13980.535 334.27953 334.27953 48627.266 48627.266 -772.88576 -772.88576 67000 -13799.941 -13799.941 -13973.483 -13973.483 335.72834 335.72834 48680.764 48680.764 -716.71463 -716.71463 Loop time of 26.0842 on 1 procs for 1000 steps with 4000 atoms Performance: 3.312 ns/day, 7.246 hours/ns, 38.337 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.605 | 25.605 | 25.605 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18086 | 0.18086 | 0.18086 | 0.0 | 0.69 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27816 | 0.27816 | 0.27816 | 0.0 | 1.07 Other | | 0.02043 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618740 ave 618740 max 618740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618740 Ave neighs/atom = 154.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.368806215983, Press = -0.88255143596668 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13799.941 -13799.941 -13973.483 -13973.483 335.72834 335.72834 48680.764 48680.764 -716.71463 -716.71463 68000 -13805.655 -13805.655 -13976.46 -13976.46 330.43518 330.43518 48648.686 48648.686 -109.53169 -109.53169 Loop time of 25.2178 on 1 procs for 1000 steps with 4000 atoms Performance: 3.426 ns/day, 7.005 hours/ns, 39.655 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.75 | 24.75 | 24.75 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11014 | 0.11014 | 0.11014 | 0.0 | 0.44 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.3171 | 0.3171 | 0.3171 | 0.0 | 1.26 Other | | 0.04056 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617998 ave 617998 max 617998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617998 Ave neighs/atom = 154.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.367706728475, Press = -0.454543175170388 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13805.655 -13805.655 -13976.46 -13976.46 330.43518 330.43518 48648.686 48648.686 -109.53169 -109.53169 69000 -13801.431 -13801.431 -13975.391 -13975.391 336.53745 336.53745 48651.272 48651.272 -165.98069 -165.98069 Loop time of 25.9972 on 1 procs for 1000 steps with 4000 atoms Performance: 3.323 ns/day, 7.221 hours/ns, 38.466 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.498 | 25.498 | 25.498 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09063 | 0.09063 | 0.09063 | 0.0 | 0.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33833 | 0.33833 | 0.33833 | 0.0 | 1.30 Other | | 0.07063 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618726 ave 618726 max 618726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618726 Ave neighs/atom = 154.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.382267641076, Press = -0.747662041413564 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13801.431 -13801.431 -13975.391 -13975.391 336.53745 336.53745 48651.272 48651.272 -165.98069 -165.98069 70000 -13805.278 -13805.278 -13975.209 -13975.209 328.74171 328.74171 48631.746 48631.746 560.55773 560.55773 Loop time of 26.4567 on 1 procs for 1000 steps with 4000 atoms Performance: 3.266 ns/day, 7.349 hours/ns, 37.798 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.882 | 25.882 | 25.882 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090725 | 0.090725 | 0.090725 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42277 | 0.42277 | 0.42277 | 0.0 | 1.60 Other | | 0.06077 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618602 ave 618602 max 618602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618602 Ave neighs/atom = 154.65 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.35367304824, Press = -1.43757089164034 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13805.278 -13805.278 -13975.209 -13975.209 328.74171 328.74171 48631.746 48631.746 560.55773 560.55773 71000 -13801.053 -13801.053 -13969.78 -13969.78 326.4138 326.4138 48702.998 48702.998 -396.9197 -396.9197 Loop time of 25.5824 on 1 procs for 1000 steps with 4000 atoms Performance: 3.377 ns/day, 7.106 hours/ns, 39.089 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.059 | 25.059 | 25.059 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093354 | 0.093354 | 0.093354 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35 | 0.35 | 0.35 | 0.0 | 1.37 Other | | 0.08048 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619338 ave 619338 max 619338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619338 Ave neighs/atom = 154.834 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.342990515781, Press = -0.816891398489739 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13801.053 -13801.053 -13969.78 -13969.78 326.4138 326.4138 48702.998 48702.998 -396.9197 -396.9197 72000 -13808.051 -13808.051 -13980.971 -13980.971 334.52603 334.52603 48574.363 48574.363 991.55663 991.55663 Loop time of 25.9686 on 1 procs for 1000 steps with 4000 atoms Performance: 3.327 ns/day, 7.213 hours/ns, 38.508 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.579 | 25.579 | 25.579 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090864 | 0.090864 | 0.090864 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26851 | 0.26851 | 0.26851 | 0.0 | 1.03 Other | | 0.03043 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617772 ave 617772 max 617772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617772 Ave neighs/atom = 154.443 Neighbor list builds = 0 Dangerous builds = 0 48649.7799387925 LAMMPS calculation completed