LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5657194 3.5657194 3.5657194 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.657194 35.657194 35.657194) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 45335.8209841381 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 = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/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) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58682.456 -58682.456 -58985.559 -58985.559 293.15 293.15 45335.821 45335.821 7141.0351 7141.0351 1000 -58351.027 -58351.027 -58663.098 -58663.098 301.82304 301.82304 45540.585 45540.585 2534.6763 2534.6763 Loop time of 61.7764 on 1 procs for 1000 steps with 8000 atoms Performance: 1.399 ns/day, 17.160 hours/ns, 16.187 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.335 | 61.335 | 61.335 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056645 | 0.056645 | 0.056645 | 0.0 | 0.09 Output | 5.64e-05 | 5.64e-05 | 5.64e-05 | 0.0 | 0.00 Modify | 0.33281 | 0.33281 | 0.33281 | 0.0 | 0.54 Other | | 0.05175 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784000.0 ave 784000 max 784000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784000 Ave neighs/atom = 98.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58351.027 -58351.027 -58663.098 -58663.098 301.82304 301.82304 45540.585 45540.585 2534.6763 2534.6763 2000 -58382.067 -58382.067 -58669.764 -58669.764 278.25028 278.25028 45557.364 45557.364 -70.464256 -70.464256 Loop time of 63.1012 on 1 procs for 1000 steps with 8000 atoms Performance: 1.369 ns/day, 17.528 hours/ns, 15.848 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.6 | 62.6 | 62.6 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078044 | 0.078044 | 0.078044 | 0.0 | 0.12 Output | 5.36e-05 | 5.36e-05 | 5.36e-05 | 0.0 | 0.00 Modify | 0.38934 | 0.38934 | 0.38934 | 0.0 | 0.62 Other | | 0.03396 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736320.0 ave 736320 max 736320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736320 Ave neighs/atom = 92.040000 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) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58423.341 -58423.341 -58692.154 -58692.154 259.98537 259.98537 45534.805 45534.805 641.14726 641.14726 3000 -58411.556 -58411.556 -58695.121 -58695.121 274.25337 274.25337 45552.062 45552.062 -758.234 -758.234 Loop time of 64.6394 on 1 procs for 1000 steps with 8000 atoms Performance: 1.337 ns/day, 17.955 hours/ns, 15.470 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.208 | 64.208 | 64.208 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058486 | 0.058486 | 0.058486 | 0.0 | 0.09 Output | 4.85e-05 | 4.85e-05 | 4.85e-05 | 0.0 | 0.00 Modify | 0.34028 | 0.34028 | 0.34028 | 0.0 | 0.53 Other | | 0.03289 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735608.0 ave 735608 max 735608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735608 Ave neighs/atom = 91.951000 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) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58411.556 -58411.556 -58695.121 -58695.121 274.25337 274.25337 45552.062 45552.062 -758.234 -758.234 4000 -58413.891 -58413.891 -58701.667 -58701.667 278.32682 278.32682 45558.174 45558.174 -1782.6618 -1782.6618 Loop time of 62.9923 on 1 procs for 1000 steps with 8000 atoms Performance: 1.372 ns/day, 17.498 hours/ns, 15.875 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.423 | 62.423 | 62.423 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058053 | 0.058053 | 0.058053 | 0.0 | 0.09 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.43835 | 0.43835 | 0.43835 | 0.0 | 0.70 Other | | 0.07261 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734884.0 ave 734884 max 734884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734884 Ave neighs/atom = 91.860500 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) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58413.891 -58413.891 -58701.667 -5649.161 308.79503 308.79503 45589.026 45589.026 -1356.4379 -1356.4379 5000 -58335.036 -58335.036 -58653.392 -58653.392 307.90282 307.90282 45556.732 45556.732 1277.5984 1277.5984 Loop time of 65.4738 on 1 procs for 1000 steps with 8000 atoms Performance: 1.320 ns/day, 18.187 hours/ns, 15.273 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.941 | 64.941 | 64.941 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058724 | 0.058724 | 0.058724 | 0.0 | 0.09 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.42117 | 0.42117 | 0.42117 | 0.0 | 0.64 Other | | 0.05264 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733280.0 ave 733280 max 733280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733280 Ave neighs/atom = 91.660000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.309479740049, Press = 695.475548702826 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58335.036 -58335.036 -58653.392 -58653.392 307.90282 307.90282 45556.732 45556.732 1277.5984 1277.5984 6000 -58324.983 -58324.983 -58661.581 -58661.581 325.5456 325.5456 45557.886 45557.886 1559.9027 1559.9027 Loop time of 62.4416 on 1 procs for 1000 steps with 8000 atoms Performance: 1.384 ns/day, 17.345 hours/ns, 16.015 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.967 | 61.967 | 61.967 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057953 | 0.057953 | 0.057953 | 0.0 | 0.09 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.36476 | 0.36476 | 0.36476 | 0.0 | 0.58 Other | | 0.05235 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734886.0 ave 734886 max 734886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734886 Ave neighs/atom = 91.860750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.747531777271, Press = -84.736972835834 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58324.983 -58324.983 -58661.581 -58661.581 325.5456 325.5456 45557.886 45557.886 1559.9027 1559.9027 7000 -58336.619 -58336.619 -58652.215 -58652.215 305.23296 305.23296 45606.188 45606.188 -3360.3193 -3360.3193 Loop time of 60.3832 on 1 procs for 1000 steps with 8000 atoms Performance: 1.431 ns/day, 16.773 hours/ns, 16.561 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.901 | 59.901 | 59.901 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058956 | 0.058956 | 0.058956 | 0.0 | 0.10 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.37007 | 0.37007 | 0.37007 | 0.0 | 0.61 Other | | 0.05298 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734768.0 ave 734768 max 734768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734768 Ave neighs/atom = 91.846000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.955940315375, Press = 17.9784783777095 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58336.619 -58336.619 -58652.215 -58652.215 305.23296 305.23296 45606.188 45606.188 -3360.3193 -3360.3193 8000 -58326.482 -58326.482 -58647.981 -58647.981 310.94261 310.94261 45558.002 45558.002 1462.2518 1462.2518 Loop time of 56.2256 on 1 procs for 1000 steps with 8000 atoms Performance: 1.537 ns/day, 15.618 hours/ns, 17.785 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.788 | 55.788 | 55.788 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05849 | 0.05849 | 0.05849 | 0.0 | 0.10 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.32634 | 0.32634 | 0.32634 | 0.0 | 0.58 Other | | 0.05258 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732816.0 ave 732816 max 732816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732816 Ave neighs/atom = 91.602000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.085720824966, Press = 9.81722714546366 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58326.482 -58326.482 -58647.981 -58647.981 310.94261 310.94261 45558.002 45558.002 1462.2518 1462.2518 9000 -58332.633 -58332.633 -58653.446 -58653.446 310.27882 310.27882 45578.872 45578.872 -610.02779 -610.02779 Loop time of 52.3257 on 1 procs for 1000 steps with 8000 atoms Performance: 1.651 ns/day, 14.535 hours/ns, 19.111 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.928 | 51.928 | 51.928 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057803 | 0.057803 | 0.057803 | 0.0 | 0.11 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.30711 | 0.30711 | 0.30711 | 0.0 | 0.59 Other | | 0.03262 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734918.0 ave 734918 max 734918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734918 Ave neighs/atom = 91.864750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.008416175771, Press = -4.63937290739766 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58332.633 -58332.633 -58653.446 -58653.446 310.27882 310.27882 45578.872 45578.872 -610.02779 -610.02779 10000 -58333.928 -58333.928 -58658.319 -58658.319 313.739 313.739 45580.973 45580.973 -1133.7576 -1133.7576 Loop time of 51.1199 on 1 procs for 1000 steps with 8000 atoms Performance: 1.690 ns/day, 14.200 hours/ns, 19.562 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.726 | 50.726 | 50.726 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057274 | 0.057274 | 0.057274 | 0.0 | 0.11 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.30339 | 0.30339 | 0.30339 | 0.0 | 0.59 Other | | 0.03278 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734194.0 ave 734194 max 734194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734194 Ave neighs/atom = 91.774250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.116226600596, Press = 9.12632633833367 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58333.928 -58333.928 -58658.319 -58658.319 313.739 313.739 45580.973 45580.973 -1133.7576 -1133.7576 11000 -58326.667 -58326.667 -58647.579 -58647.579 310.37386 310.37386 45540.846 45540.846 3325.9308 3325.9308 Loop time of 51.5772 on 1 procs for 1000 steps with 8000 atoms Performance: 1.675 ns/day, 14.327 hours/ns, 19.388 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.182 | 51.182 | 51.182 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057816 | 0.057816 | 0.057816 | 0.0 | 0.11 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.30533 | 0.30533 | 0.30533 | 0.0 | 0.59 Other | | 0.03238 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733874.0 ave 733874 max 733874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733874 Ave neighs/atom = 91.734250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.979604017488, Press = -0.475236701660024 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58326.667 -58326.667 -58647.579 -58647.579 310.37386 310.37386 45540.846 45540.846 3325.9308 3325.9308 12000 -58336.535 -58336.535 -58659.903 -58659.903 312.74953 312.74953 45611.018 45611.018 -3723.993 -3723.993 Loop time of 48.6229 on 1 procs for 1000 steps with 8000 atoms Performance: 1.777 ns/day, 13.506 hours/ns, 20.566 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.237 | 48.237 | 48.237 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056918 | 0.056918 | 0.056918 | 0.0 | 0.12 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.29788 | 0.29788 | 0.29788 | 0.0 | 0.61 Other | | 0.0314 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735392.0 ave 735392 max 735392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735392 Ave neighs/atom = 91.924000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.96384790976, Press = -7.97999300570523 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58336.535 -58336.535 -58659.903 -58659.903 312.74953 312.74953 45611.018 45611.018 -3723.993 -3723.993 13000 -58329.032 -58329.032 -58651.908 -58651.908 312.27426 312.27426 45570.158 45570.158 379.95552 379.95552 Loop time of 44.6494 on 1 procs for 1000 steps with 8000 atoms Performance: 1.935 ns/day, 12.403 hours/ns, 22.397 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.278 | 44.278 | 44.278 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05417 | 0.05417 | 0.05417 | 0.0 | 0.12 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.28741 | 0.28741 | 0.28741 | 0.0 | 0.64 Other | | 0.03001 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732796.0 ave 732796 max 732796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732796 Ave neighs/atom = 91.599500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.851489303189, Press = 9.59112859159356 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58329.032 -58329.032 -58651.908 -58651.908 312.27426 312.27426 45570.158 45570.158 379.95552 379.95552 14000 -58339.053 -58339.053 -58653.132 -58653.132 303.76585 303.76585 45564.872 45564.872 719.02262 719.02262 Loop time of 45.0868 on 1 procs for 1000 steps with 8000 atoms Performance: 1.916 ns/day, 12.524 hours/ns, 22.179 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.713 | 44.713 | 44.713 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054724 | 0.054724 | 0.054724 | 0.0 | 0.12 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.28849 | 0.28849 | 0.28849 | 0.0 | 0.64 Other | | 0.03014 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734226.0 ave 734226 max 734226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734226 Ave neighs/atom = 91.778250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.810478705811, Press = -1.11953076189156 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58339.053 -58339.053 -58653.132 -58653.132 303.76585 303.76585 45564.872 45564.872 719.02262 719.02262 15000 -58329.313 -58329.313 -58656.608 -58656.608 316.54746 316.54746 45585.776 45585.776 -1139.4323 -1139.4323 Loop time of 43.7473 on 1 procs for 1000 steps with 8000 atoms Performance: 1.975 ns/day, 12.152 hours/ns, 22.859 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.381 | 43.381 | 43.381 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052933 | 0.052933 | 0.052933 | 0.0 | 0.12 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.28333 | 0.28333 | 0.28333 | 0.0 | 0.65 Other | | 0.02948 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734354.0 ave 734354 max 734354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734354 Ave neighs/atom = 91.794250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.748564120814, Press = 1.73809615456396 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58329.313 -58329.313 -58656.608 -58656.608 316.54746 316.54746 45585.776 45585.776 -1139.4323 -1139.4323 16000 -58334.039 -58334.039 -58660.026 -58660.026 315.28227 315.28227 45553.922 45553.922 1594.2146 1594.2146 Loop time of 43.8756 on 1 procs for 1000 steps with 8000 atoms Performance: 1.969 ns/day, 12.188 hours/ns, 22.792 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.509 | 43.509 | 43.509 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053203 | 0.053203 | 0.053203 | 0.0 | 0.12 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.28401 | 0.28401 | 0.28401 | 0.0 | 0.65 Other | | 0.02958 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733694.0 ave 733694 max 733694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733694 Ave neighs/atom = 91.711750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.798777507481, Press = 3.36346891868351 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58334.039 -58334.039 -58660.026 -58660.026 315.28227 315.28227 45553.922 45553.922 1594.2146 1594.2146 17000 -58328.637 -58328.637 -58654.787 -58654.787 315.44022 315.44022 45584.535 45584.535 -986.42451 -986.42451 Loop time of 44.7004 on 1 procs for 1000 steps with 8000 atoms Performance: 1.933 ns/day, 12.417 hours/ns, 22.371 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.331 | 44.331 | 44.331 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053323 | 0.053323 | 0.053323 | 0.0 | 0.12 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.28598 | 0.28598 | 0.28598 | 0.0 | 0.64 Other | | 0.02971 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735004.0 ave 735004 max 735004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735004 Ave neighs/atom = 91.875500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.94142555695, Press = -6.96083673488209 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58328.637 -58328.637 -58654.787 -58654.787 315.44022 315.44022 45584.535 45584.535 -986.42451 -986.42451 18000 -58332.188 -58332.188 -58656.447 -58656.447 313.611 313.611 45596.071 45596.071 -2148.5158 -2148.5158 Loop time of 42.7534 on 1 procs for 1000 steps with 8000 atoms Performance: 2.021 ns/day, 11.876 hours/ns, 23.390 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.391 | 42.391 | 42.391 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052461 | 0.052461 | 0.052461 | 0.0 | 0.12 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.28084 | 0.28084 | 0.28084 | 0.0 | 0.66 Other | | 0.02915 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733714.0 ave 733714 max 733714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733714 Ave neighs/atom = 91.714250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.940972646979, Press = 6.67977721235022 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58332.188 -58332.188 -58656.447 -58656.447 313.611 313.611 45596.071 45596.071 -2148.5158 -2148.5158 19000 -58326.849 -58326.849 -58655.297 -58655.297 317.66244 317.66244 45547.522 45547.522 2640.5562 2640.5562 Loop time of 42.5001 on 1 procs for 1000 steps with 8000 atoms Performance: 2.033 ns/day, 11.806 hours/ns, 23.529 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.14 | 42.14 | 42.14 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051964 | 0.051964 | 0.051964 | 0.0 | 0.12 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.27901 | 0.27901 | 0.27901 | 0.0 | 0.66 Other | | 0.02889 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733500.0 ave 733500 max 733500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733500 Ave neighs/atom = 91.687500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.936474445105, Press = 0.702835383021162 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58326.849 -58326.849 -58655.297 -58655.297 317.66244 317.66244 45547.522 45547.522 2640.5562 2640.5562 20000 -58334.93 -58334.93 -58656.35 -58656.35 310.86488 310.86488 45579.085 45579.085 -663.39657 -663.39657 Loop time of 41.7008 on 1 procs for 1000 steps with 8000 atoms Performance: 2.072 ns/day, 11.584 hours/ns, 23.980 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.344 | 41.344 | 41.344 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051418 | 0.051418 | 0.051418 | 0.0 | 0.12 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.27676 | 0.27676 | 0.27676 | 0.0 | 0.66 Other | | 0.02853 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735176.0 ave 735176 max 735176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735176 Ave neighs/atom = 91.897000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.874378382674, Press = -0.514594889911271 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58334.93 -58334.93 -58656.35 -58656.35 310.86488 310.86488 45579.085 45579.085 -663.39657 -663.39657 21000 -58329.39 -58329.39 -58654.824 -58654.824 314.74813 314.74813 45573.553 45573.553 104.15605 104.15605 Loop time of 41.4534 on 1 procs for 1000 steps with 8000 atoms Performance: 2.084 ns/day, 11.515 hours/ns, 24.123 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.094 | 41.094 | 41.094 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052108 | 0.052108 | 0.052108 | 0.0 | 0.13 Output | 5.06e-05 | 5.06e-05 | 5.06e-05 | 0.0 | 0.00 Modify | 0.27647 | 0.27647 | 0.27647 | 0.0 | 0.67 Other | | 0.03053 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734054.0 ave 734054 max 734054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734054 Ave neighs/atom = 91.756750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.837117522716, Press = 1.90742248662753 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58329.39 -58329.39 -58654.824 -58654.824 314.74813 314.74813 45573.553 45573.553 104.15605 104.15605 22000 -58341.393 -58341.393 -58662.498 -58662.498 310.56077 310.56077 45560.413 45560.413 830.93388 830.93388 Loop time of 42.949 on 1 procs for 1000 steps with 8000 atoms Performance: 2.012 ns/day, 11.930 hours/ns, 23.283 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.587 | 42.587 | 42.587 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052233 | 0.052233 | 0.052233 | 0.0 | 0.12 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.2803 | 0.2803 | 0.2803 | 0.0 | 0.65 Other | | 0.02894 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734316.0 ave 734316 max 734316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734316 Ave neighs/atom = 91.789500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.776011435483, Press = 0.00111786819455276 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58341.393 -58341.393 -58662.498 -58662.498 310.56077 310.56077 45560.413 45560.413 830.93388 830.93388 23000 -58331.174 -58331.174 -58653.601 -58653.601 311.8396 311.8396 45592.438 45592.438 -1583.9995 -1583.9995 Loop time of 39.7985 on 1 procs for 1000 steps with 8000 atoms Performance: 2.171 ns/day, 11.055 hours/ns, 25.127 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.448 | 39.448 | 39.448 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050313 | 0.050313 | 0.050313 | 0.0 | 0.13 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.27225 | 0.27225 | 0.27225 | 0.0 | 0.68 Other | | 0.02785 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734384.0 ave 734384 max 734384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734384 Ave neighs/atom = 91.798000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.765994261942, Press = -0.38487875916839 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58331.174 -58331.174 -58653.601 -58653.601 311.8396 311.8396 45592.438 45592.438 -1583.9995 -1583.9995 24000 -58330.728 -58330.728 -58653.777 -58653.777 312.44082 312.44082 45560.945 45560.945 1302.105 1302.105 Loop time of 39.7854 on 1 procs for 1000 steps with 8000 atoms Performance: 2.172 ns/day, 11.052 hours/ns, 25.135 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.436 | 39.436 | 39.436 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050379 | 0.050379 | 0.050379 | 0.0 | 0.13 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.27167 | 0.27167 | 0.27167 | 0.0 | 0.68 Other | | 0.02782 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733422.0 ave 733422 max 733422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733422 Ave neighs/atom = 91.677750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.74334877248, Press = 3.91048963058458 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58330.728 -58330.728 -58653.777 -58653.777 312.44082 312.44082 45560.945 45560.945 1302.105 1302.105 25000 -58331.144 -58331.144 -58654.203 -58654.203 312.45081 312.45081 45560.385 45560.385 1409.6959 1409.6959 Loop time of 39.938 on 1 procs for 1000 steps with 8000 atoms Performance: 2.163 ns/day, 11.094 hours/ns, 25.039 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.589 | 39.589 | 39.589 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049829 | 0.049829 | 0.049829 | 0.0 | 0.12 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.27147 | 0.27147 | 0.27147 | 0.0 | 0.68 Other | | 0.0278 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histog0 0 0 0 0 0 FullNghs: 734928.0 ave 734928 max 734928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734928 Ave neighs/atom = 91.866000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.26996995246, Press = 1.03158029690454 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58418.665 -58418.665 -58698.382 -58698.382 270.53219 270.53219 45540.153 45540.153 136.3217 136.3217 26000 -58412.659 -58412.659 -58695.385 -58695.385 273.44233 273.44233 45527.324 45527.324 1492.5039 1492.5039 Loop time of 41.4678 on 1 procs for 1000 steps with 8000 atoms Performance: 2.084 ns/day, 11.519 hours/ns, 24.115 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.112 | 41.112 | 41.112 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050947 | 0.050947 | 0.050947 | 0.0 | 0.12 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.27619 | 0.27619 | 0.27619 | 0.0 | 0.67 Other | | 0.02855 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735476.0 ave 735476 max 735476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735476 Ave neighs/atom = 91.934500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.254668404432, Press = -0.215295134115672 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58412.659 -58412.659 -58695.385 -58695.385 273.44233 273.44233 45527.324 45527.324 1492.5039 1492.5039 27000 -58417.741 -58417.741 -58697.488 -58697.488 270.56036 270.56036 45507.844 45507.844 3257.5251 3257.5251 Loop time of 40.4225 on 1 procs for 1000 steps with 8000 atoms Performance: 2.137 ns/day, 11.228 hours/ns, 24.739 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.07 | 40.07 | 40.07 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050362 | 0.050362 | 0.050362 | 0.0 | 0.12 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.27359 | 0.27359 | 0.27359 | 0.0 | 0.68 Other | | 0.02813 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735950.0 ave 735950 max 735950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735950 Ave neighs/atom = 91.993750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.182632749502, Press = 1.20635184836366 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58417.741 -58417.741 -58697.488 -58697.488 270.56036 270.56036 45507.844 45507.844 3257.5251 3257.5251 28000 -58415.905 -58415.905 -58695.154 -58695.154 270.07986 270.07986 45513.056 45513.056 2834.4033 2834.4033 Loop time of 42.1621 on 1 procs for 1000 steps with 8000 atoms Performance: 2.049 ns/day, 11.712 hours/ns, 23.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.803 | 41.803 | 41.803 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051441 | 0.051441 | 0.051441 | 0.0 | 0.12 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.27845 | 0.27845 | 0.27845 | 0.0 | 0.66 Other | | 0.02871 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736998.0 ave 736998 max 736998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736998 Ave neighs/atom = 92.124750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.176158393713, Press = 3.21096205080083 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58415.905 -58415.905 -58695.154 -58695.154 270.07986 270.07986 45513.056 45513.056 2834.4033 2834.4033 29000 -58416.428 -58416.428 -58699.752 -58699.752 274.02127 274.02127 45530.387 45530.387 1071.701 1071.701 Loop time of 41.8121 on 1 procs for 1000 steps with 8000 atoms Performance: 2.066 ns/day, 11.614 hours/ns, 23.917 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.454 | 41.454 | 41.454 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051328 | 0.051328 | 0.051328 | 0.0 | 0.12 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.27796 | 0.27796 | 0.27796 | 0.0 | 0.66 Other | | 0.02866 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736704.0 ave 736704 max 736704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736704 Ave neighs/atom = 92.088000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.114481043322, Press = 3.70559421054523 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58416.428 -58416.428 -58699.752 -58699.752 274.02127 274.02127 45530.387 45530.387 1071.701 1071.701 30000 -58418.205 -58418.205 -58697.699 -58697.699 270.31634 270.31634 45542.6 45542.6 -21.290488 -21.290488 Loop time of 40.8106 on 1 procs for 1000 steps with 8000 atoms Performance: 2.117 ns/day, 11.336 hours/ns, 24.503 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.458 | 40.458 | 40.458 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050562 | 0.050562 | 0.050562 | 0.0 | 0.12 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.27433 | 0.27433 | 0.27433 | 0.0 | 0.67 Other | | 0.02812 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736056.0 ave 736056 max 736056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736056 Ave neighs/atom = 92.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.119991038869, Press = 2.55377400832172 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58418.205 -58418.205 -58697.699 -58697.699 270.31634 270.31634 45542.6 45542.6 -21.290488 -21.290488 31000 -58409.448 -58409.448 -58694.724 -58694.724 275.90875 275.90875 45549.766 45549.766 -663.98692 -663.98692 Loop time of 41.8726 on 1 procs for 1000 steps with 8000 atoms Performance: 2.063 ns/day, 11.631 hours/ns, 23.882 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.513 | 41.513 | 41.513 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051487 | 0.051487 | 0.051487 | 0.0 | 0.12 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.27882 | 0.27882 | 0.27882 | 0.0 | 0.67 Other | | 0.02876 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735206.0 ave 735206 max 735206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735206 Ave neighs/atom = 91.900750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.12967967431, Press = 1.70472900250124 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58409.448 -58409.448 -58694.724 -58694.724 275.90875 275.90875 45549.766 45549.766 -663.98692 -663.98692 32000 -58412.697 -58412.697 -58695.059 -58695.059 273.09035 273.09035 45550.678 45550.678 -595.26385 -595.26385 Loop time of 41.6728 on 1 procs for 1000 steps with 8000 atoms Performance: 2.073 ns/day, 11.576 hours/ns, 23.996 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.315 | 41.315 | 41.315 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051288 | 0.051288 | 0.051288 | 0.0 | 0.12 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.27757 | 0.27757 | 0.27757 | 0.0 | 0.67 Other | | 0.02871 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735138.0 ave 735138 max 735138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735138 Ave neighs/atom = 91.892250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.126306780551, Press = 1.04903452969871 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58412.697 -58412.697 -58695.059 -58695.059 273.09035 273.09035 45550.678 45550.678 -595.26385 -595.26385 33000 -58418.714 -58418.714 -58698.484 -58698.484 270.58332 270.58332 45549.725 45549.725 -796.96716 -796.96716 Loop time of 40.7688 on 1 procs for 1000 steps with 8000 atoms Performance: 2.119 ns/day, 11.325 hours/ns, 24.529 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.415 | 40.415 | 40.415 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050729 | 0.050729 | 0.050729 | 0.0 | 0.12 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.27482 | 0.27482 | 0.27482 | 0.0 | 0.67 Other | | 0.02836 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735032.0 ave 735032 max 735032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735032 Ave neighs/atom = 91.879000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.144741642789, Press = -0.248922686482791 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58418.714 -58418.714 -58698.484 -58698.484 270.58332 270.58332 45549.725 45549.725 -796.96716 -796.96716 34000 -58411.688 -58411.688 -58695.174 -58695.174 274.17763 274.17763 45541.511 45541.511 51.859475 51.859475 Loop time of 40.0073 on 1 procs for 1000 steps with 8000 atoms Performance: 2.160 ns/day, 11.113 hours/ns, 24.995 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.657 | 39.657 | 39.657 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050072 | 0.050072 | 0.050072 | 0.0 | 0.13 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.27255 | 0.27255 | 0.27255 | 0.0 | 0.68 Other | | 0.02791 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734986.0 ave 734986 max 734986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734986 Ave neighs/atom = 91.873250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.158967111236, Press = -1.05947252594442 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58411.688 -58411.688 -58695.174 -58695.174 274.17763 274.17763 45541.511 45541.511 51.859475 51.859475 35000 -58416.587 -58416.587 -58697.306 -58697.306 271.50118 271.50118 45520.132 45520.132 2159.3265 2159.3265 Loop time of 40.6253 on 1 procs for 1000 steps with 8000 atoms Performance: 2.127 ns/day, 11.285 hours/ns, 24.615 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.272 | 40.272 | 40.272 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050448 | 0.050448 | 0.050448 | 0.0 | 0.12 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.27428 | 0.27428 | 0.27428 | 0.0 | 0.68 Other | | 0.02825 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735520.0 ave 735520 max 735520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735520 Ave neighs/atom = 91.940000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.185315283605, Press = -0.363292693352915 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58416.587 -58416.587 -58697.306 -58697.306 271.50118 271.50118 45520.132 45520.132 2159.3265 2159.3265 36000 -58404.523 -58404.523 -58693.524 -58693.524 279.51098 279.51098 45514.373 45514.373 2997.7568 2997.7568 Loop time of 40.4565 on 1 procs for 1000 steps with 8000 atoms Performance: 2.136 ns/day, 11.238 hours/ns, 24.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.105 | 40.105 | 40.105 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0504 | 0.0504 | 0.0504 | 0.0 | 0.12 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.27315 | 0.27315 | 0.27315 | 0.0 | 0.68 Other | | 0.02811 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736332.0 ave 736332 max 736332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736332 Ave neighs/atom = 92.041500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.22116726272, Press = 0.845546568534307 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58404.523 -58404.523 -58693.524 -58693.524 279.51098 279.51098 45514.373 45514.373 2997.7568 2997.7568 37000 -58415.117 -58415.117 -58696.6 -58696.6 272.23955 272.23955 45521.959 45521.959 1913.5684 1913.5684 Loop time of 39.5876 on 1 procs for 1000 steps with 8000 atoms Performance: 2.183 ns/day, 10.997 hours/ns, 25.260 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.239 | 39.239 | 39.239 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049652 | 0.049652 | 0.049652 | 0.0 | 0.13 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.27076 | 0.27076 | 0.27076 | 0.0 | 0.68 Other | | 0.02773 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736482.0 ave 736482 max 736482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736482 Ave neighs/atom = 92.060250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.2323604915, Press = 1.95150276912024 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58415.117 -58415.117 -58696.6 -58696.6 272.23955 272.23955 45521.959 45521.959 1913.5684 1913.5684 38000 -58414.888 -58414.888 -58699.105 -58699.105 274.8846 274.8846 45536.001 45536.001 559.37594 559.37594 Loop time of 38.5064 on 1 procs for 1000 steps with 8000 atoms Performance: 2.244 ns/day, 10.696 hours/ns, 25.970 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.164 | 38.164 | 38.164 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048439 | 0.048439 | 0.048439 | 0.0 | 0.13 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.26672 | 0.26672 | 0.26672 | 0.0 | 0.69 Other | | 0.02716 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736270.0 ave 736270 max 736270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736270 Ave neighs/atom = 92.033750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.247749089775, Press = 1.85083052664557 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58414.888 -58414.888 -58699.105 -58699.105 274.8846 274.8846 45536.001 45536.001 559.37594 559.37594 39000 -58414.677 -58414.677 -58700.454 -58700.454 276.39242 276.39242 45543.31 45543.31 -72.565562 -72.565562 Loop time of 37.6193 on 1 procs for 1000 steps with 8000 atoms Performance: 2.297 ns/day, 10.450 hours/ns, 26.582 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.28 | 37.28 | 37.28 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047978 | 0.047978 | 0.047978 | 0.0 | 0.13 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.2644 | 0.2644 | 0.2644 | 0.0 | 0.70 Other | | 0.02675 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735730.0 ave 735730 max 735730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735730 Ave neighs/atom = 91.966250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.233154089631, Press = 1.58389428830116 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58414.677 -58414.677 -58700.454 -58700.454 276.39242 276.39242 45543.31 45543.31 -72.565562 -72.565562 40000 -58415.08 -58415.08 -58695.187 -58695.187 270.9093 270.9093 45545.342 45545.342 -341.49162 -341.49162 Loop time of 37.6603 on 1 procs for 1000 steps with 8000 atoms Performance: 2.294 ns/day, 10.461 hours/ns, 26.553 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.321 | 37.321 | 37.321 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048075 | 0.048075 | 0.048075 | 0.0 | 0.13 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.26414 | 0.26414 | 0.26414 | 0.0 | 0.70 Other | | 0.02693 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735312.0 ave 735312 max 735312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735312 Ave neighs/atom = 91.914000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.214921475262, Press = 1.1546371805669 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58415.08 -58415.08 -58695.187 -58695.187 270.9093 270.9093 45545.342 45545.342 -341.49162 -341.49162 41000 -58410.682 -58410.682 -58693.8 -58693.8 273.82109 273.82109 45545.898 45545.898 -278.67569 -278.67569 Loop time of 39.847 on 1 procs for 1000 steps with 8000 atoms Performance: 2.168 ns/day, 11.069 hours/ns, 25.096 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.499 | 39.499 | 39.499 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049748 | 0.049748 | 0.049748 | 0.0 | 0.12 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.27085 | 0.27085 | 0.27085 | 0.0 | 0.68 Other | | 0.02778 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735426.0 ave 735426 max 735426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735426 Ave neighs/atom = 91.928250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.185988335291, Press = 0.942199852821958 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58410.682 -58410.682 -58693.8 -58693.8 273.82109 273.82109 45545.898 45545.898 -278.67569 -278.67569 42000 -58416.127 -58416.127 -58694.471 -58694.471 269.20383 269.20383 45544.557 45544.557 -193.31149 -193.31149 Loop time of 38.0118 on 1 procs for 1000 steps with 8000 atoms Performance: 2.273 ns/day, 10.559 hours/ns, 26.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.671 | 37.671 | 37.671 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048874 | 0.048874 | 0.048874 | 0.0 | 0.13 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.26499 | 0.26499 | 0.26499 | 0.0 | 0.70 Other | | 0.02695 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735090.0 ave 735090 max 735090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735090 Ave neighs/atom = 91.886250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191549174236, Press = 0.790049518176298 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58416.127 -58416.127 -58694.471 -58694.471 269.20383 269.20383 45544.557 45544.557 -193.31149 -193.31149 43000 -58407.986 -58407.986 -58692.316 -58692.316 274.99361 274.99361 45545.249 45545.249 38.664575 38.664575 Loop time of 39.0188 on 1 procs for 1000 steps with 8000 atoms Performance: 2.214 ns/day, 10.839 hours/ns, 25.629 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.674 | 38.674 | 38.674 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048996 | 0.048996 | 0.048996 | 0.0 | 0.13 Output | 4.2e-05 | 4.2e-05 | 4.2e-05 | 0.0 | 0.00 Modify | 0.26849 | 0.26849 | 0.26849 | 0.0 | 0.69 Other | | 0.02738 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735402.0 ave 735402 max 735402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735402 Ave neighs/atom = 91.925250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200246094451, Press = 0.828843093236143 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58407.986 -58407.986 -58692.316 -58692.316 274.99361 274.99361 45545.249 45545.249 38.664575 38.664575 44000 -58417.391 -58417.391 -58698.246 -58698.246 271.63224 271.63224 45544.097 45544.097 -270.9356 -270.9356 Loop time of 38.0421 on 1 procs for 1000 steps with 8000 atoms Performance: 2.271 ns/day, 10.567 hours/ns, 26.287 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.703 | 37.703 | 37.703 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048095 | 0.048095 | 0.048095 | 0.0 | 0.13 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.26464 | 0.26464 | 0.26464 | 0.0 | 0.70 Other | | 0.02678 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735156.0 ave 735156 max 735156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735156 Ave neighs/atom = 91.894500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.228794391929, Press = 0.470693958321382 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58417.391 -58417.391 -58698.246 -58698.246 271.63224 271.63224 45544.097 45544.097 -270.9356 -270.9356 45000 -58405.256 -58405.256 -58691.4 -58691.4 276.74805 276.74805 45544.757 45544.757 127.42935 127.42935 Loop time of 35.7344 on 1 procs for 1000 steps with 8000 atoms Performance: 2.418 ns/day, 9.926 hours/ns, 27.984 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.405 | 35.405 | 35.405 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046151 | 0.046151 | 0.046151 | 0.0 | 0.13 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.25784 | 0.25784 | 0.25784 | 0.0 | 0.72 Other | | 0.02556 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735536.0 ave 735536 max 735536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735536 Ave neighs/atom = 91.942000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.239857265679, Press = 0.245819157683642 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58405.256 -58405.256 -58691.4 -58691.4 276.74805 276.74805 45544.757 45544.757 127.42935 127.42935 46000 -58417.672 -58417.672 -58699.093 -58699.093 272.17961 272.17961 45528.895 45528.895 1268.2549 1268.2549 Loop time of 36.6392 on 1 procs for 1000 steps with 8000 atoms Performance: 2.358 ns/day, 10.178 hours/ns, 27.293 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.306 | 36.306 | 35.655 | 35.655 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046123 | 0.046123 | 0.046123 | 0.0 | 0.13 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.25952 | 0.25952 | 0.25952 | 0.0 | 0.72 Other | | 0.02557 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733032.0 ave 733032 max 733032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733032 Ave neighs/atom = 91.629000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.045539139036, Press = -0.816456309318711 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58279.969 -58279.969 -58626.969 -58626.969 335.60564 335.60564 45572.285 45572.285 1963.0982 1963.0982 47000 -58293.536 -58293.536 -58638.769 -58638.769 333.89662 333.89662 45599.54 45599.54 -1206.8311 -1206.8311 Loop time of 34.0736 on 1 procs for 1000 steps with 8000 atoms Performance: 2.536 ns/day, 9.465 hours/ns, 29.348 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.752 | 33.752 | 33.752 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044324 | 0.044324 | 0.044324 | 0.0 | 0.13 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.25224 | 0.25224 | 0.25224 | 0.0 | 0.74 Other | | 0.02464 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734222.0 ave 734222 max 734222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734222 Ave neighs/atom = 91.777750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.064804090637, Press = 2.41885238269684 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58293.536 -58293.536 -58638.769 -58638.769 333.89662 333.89662 45599.54 45599.54 -1206.8311 -1206.8311 48000 -58285.816 -58285.816 -58629.326 -58629.326 332.2305 332.2305 45596.16 45596.16 -554.86015 -554.86015 Loop time of 34.0005 on 1 procs for 1000 steps with 8000 atoms Performance: 2.541 ns/day, 9.445 hours/ns, 29.411 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.679 | 33.679 | 33.679 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044493 | 0.044493 | 0.044493 | 0.0 | 0.13 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.25293 | 0.25293 | 0.25293 | 0.0 | 0.74 Other | | 0.02428 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733236.0 ave 733236 max 733236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733236 Ave neighs/atom = 91.654500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.046922122641, Press = -3.27795293272214 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58285.816 -58285.816 -58629.326 -58629.326 332.2305 332.2305 45596.16 45596.16 -554.86015 -554.86015 49000 -58294.339 -58294.339 -58634.413 -58634.413 328.90722 328.90722 45569.933 45569.933 1548.9148 1548.9148 Loop time of 35.1891 on 1 procs for 1000 steps with 8000 atoms Performance: 2.455 ns/day, 9.775 hours/ns, 28.418 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.863 | 34.863 | 34.863 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044852 | 0.044852 | 0.044852 | 0.0 | 0.13 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.25636 | 0.25636 | 0.25636 | 0.0 | 0.73 Other | | 0.02469 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733536.0 ave 733536 max 733536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733536 Ave neighs/atom = 91.692000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.033065308703, Press = 1.96547419469555 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58294.339 -58294.339 -58634.413 -58634.413 328.90722 328.90722 45569.933 45569.933 1548.9148 1548.9148 50000 -58286.334 -58286.334 -58628.433 -58628.433 330.86595 330.86595 45603.524 45603.524 -1318.9756 -1318.9756 Loop time of 35.8311 on 1 procs for 1000 steps with 8000 atoms Performance: 2.411 ns/day, 9.953 hours/ns, 27.909 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.503 | 35.503 | 35.503 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045288 | 0.045288 | 0.045288 | 0.0 | 0.13 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.25771 | 0.25771 | 0.25771 | 0.0 | 0.72 Other | | 0.02498 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734402.0 ave 734402 max 734402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734402 Ave neighs/atom = 91.800250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.059205472509, Press = -0.43777208668307 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58286.334 -58286.334 -58628.433 -58628.433 330.86595 330.86595 45603.524 45603.524 -1318.9756 -1318.9756 51000 -58285.171 -58285.171 -58632.222 -58632.222 335.65451 335.65451 45571.629 45571.629 1645.8551 1645.8551 Loop time of 35.5474 on 1 procs for 1000 steps with 8000 atoms Performance: 2.431 ns/day, 9.874 hours/ns, 28.131 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.219 | 35.219 | 35.219 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045404 | 0.045404 | 0.045404 | 0.0 | 0.13 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.2578 | 0.2578 | 0.2578 | 0.0 | 0.73 Other | | 0.02491 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733184.0 ave 733184 max 733184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733184 Ave neighs/atom = 91.648000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.073929334068, Press = 0.629015487921324 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58285.171 -58285.171 -58632.222 -58632.222 335.65451 335.65451 45571.629 45571.629 1645.8551 1645.8551 52000 -58292.873 -58292.873 -58633.972 -58633.972 329.89859 329.89859 45612.381 45612.381 -2484.3757 -2484.3757 Loop time of 34.4465 on 1 procs for 1000 steps with 8000 atoms Performance: 2.508 ns/day, 9.568 hours/ns, 29.031 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.124 | 34.124 | 34.124 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044472 | 0.044472 | 0.044472 | 0.0 | 0.13 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.25391 | 0.25391 | 0.25391 | 0.0 | 0.74 Other | | 0.02436 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734456.0 ave 734456 max 734456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734456 Ave neighs/atom = 91.807000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.103456783178, Press = 0.335946517599889 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58292.873 -58292.873 -58633.972 -58633.972 329.89859 329.89859 45612.381 45612.381 -2484.3757 -2484.3757 53000 -58295.99 -58295.99 -58640.954 -58640.954 333.63652 333.63652 45538.757 45538.757 4269.4866 4269.4866 Loop time of 34.9625 on 1 procs for 1000 steps with 8000 atoms Performance: 2.471 ns/day, 9.712 hours/ns, 28.602 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.638 | 34.638 | 34.638 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044699 | 0.044699 | 0.044699 | 0.0 | 0.13 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.25512 | 0.25512 | 0.25512 | 0.0 | 0.73 Other | | 0.0246 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732730.0 ave 732730 max 732730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732730 Ave neighs/atom = 91.591250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.106099506517, Press = -1.01405531292428 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58295.99 -58295.99 -58640.954 -58640.954 333.63652 333.63652 45538.757 45538.757 4269.4866 4269.4866 54000 -58287.549 -58287.549 -58634.444 -58634.444 335.5046 335.5046 45612.019 45612.019 -2398.2325 -2398.2325 Loop time of 34.0827 on 1 procs for 1000 steps with 8000 atoms Performance: 2.535 ns/day, 9.467 hours/ns, 29.340 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.761 | 33.761 | 33.761 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044356 | 0.044356 | 0.044356 | 0.0 | 0.13 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.25298 | 0.25298 | 0.25298 | 0.0 | 0.74 Other | | 0.02416 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735448.0 ave 735448 max 735448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735448 Ave neighs/atom = 91.931000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.077534109458, Press = 2.22907455391887 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58287.549 -58287.549 -58634.444 -58634.444 335.5046 335.5046 45612.019 45612.019 -2398.2325 -2398.2325 55000 -58300.76 -58300.76 -58640.813 -58640.813 328.88579 328.88579 45581.154 45581.154 407.76391 407.76391 Loop time of 34.6457 on 1 procs for 1000 steps with 8000 atoms Performance: 2.494 ns/day, 9.624 hours/ns, 28.864 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.322 | 34.322 | 34.322 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044704 | 0.044704 | 0.044704 | 0.0 | 0.13 Output | 4.72e-05 | 4.72e-05 | 4.72e-05 | 0.0 | 0.00 Modify | 0.25433 | 0.25433 | 0.25433 | 0.0 | 0.73 Other | | 0.02443 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732858.0 ave 732858 max 732858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732858 Ave neighs/atom = 91.607250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.054611909959, Press = -0.750071943209853 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58300.76 -58300.76 -58640.813 -58640.813 328.88579 328.88579 45581.154 45581.154 407.76391 407.76391 56000 -58290.071 -58290.071 -58635.493 -58635.493 334.07866 334.07866 45580.633 45580.633 613.57353 613.57353 Loop time of 34.6533 on 1 procs for 1000 steps with 8000 atoms Performance: 2.493 ns/day, 9.626 hours/ns, 28.857 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.33 | 34.33 | 34.33 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044572 | 0.044572 | 0.044572 | 0.0 | 0.13 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.25416 | 0.25416 | 0.25416 | 0.0 | 0.73 Other | | 0.02447 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734150.0 ave 734150 max 734150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734150 Ave neighs/atom = 91.768750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.049727084609, Press = 1.1886764246678 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58290.071 -58290.071 -58635.493 -58635.493 334.07866 334.07866 45580.633 45580.633 613.57353 613.57353 57000 -58281.249 -58281.249 -58629.178 -58629.178 336.50408 336.50408 45608.813 45608.813 -1522.9565 -1522.9565 Loop time of 34.8639 on 1 procs for 1000 steps with 8000 atoms Performance: 2.478 ns/day, 9.684 hours/ns, 28.683 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.539 | 34.539 | 34.539 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044902 | 0.044902 | 0.044902 | 0.0 | 0.13 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.25518 | 0.25518 | 0.25518 | 0.0 | 0.73 Other | | 0.02464 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734172.0 ave 734172 max 734172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734172 Ave neighs/atom = 91.771500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.066442185054, Press = -0.769407248359631 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -58281.249 -58281.249 -58629.178 -58629.178 336.50408 336.50408 45608.813 45608.813 -1522.9565 -1522.9565 58000 -58289.294 -58289.294 -58635.818 -58635.818 335.145 335.145 45553.729 45553.729 3225.7363 3225.7363 Loop time of 34.2085 on 1 procs for 1000 steps with 8000 atoms Performance: 2.526 ns/day, 9.502 hours/ns, 29.233 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.886 | 33.886 | 33.886 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04454 | 0.04454 | 0.04454 | 0.0 | 0.13 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.25329 | 0.25329 | 0.25329 | 0.0 | 0.74 Other | | 0.02436 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732734.0 ave 732734 max 732734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732734 Ave neighs/atom = 91.591750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.079618415365, Press = 1.37166196575405 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -58289.294 -58289.294 -58635.818 -58635.818 335.145 335.145 45553.729 45553.729 3225.7363 3225.7363 59000 -58288.572 -58288.572 -58632.996 -58632.996 333.11409 333.11409 45647.4 45647.4 -5608.2527 -5608.2527 Loop time of 34.4141 on 1 procs for 1000 steps with 8000 atoms Performance: 2.511 ns/day, 9.559 hours/ns, 29.058 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.091 | 34.091 | 34.091 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04449 | 0.04449 | 0.04449 | 0.0 | 0.13 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.25403 | 0.25403 | 0.25403 | 0.0 | 0.74 Other | | 0.02439 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734792.0 ave 734792 max 734792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734792 Ave neighs/atom = 91.849000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.110164338459, Press = -0.382624954569199 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -58288.572 -58288.572 -58632.996 -58632.996 333.11409 333.11409 45647.4 45647.4 -5608.2527 -5608.2527 60000 -58292.894 -58292.894 -58635.072 -58635.072 330.94257 330.94257 44375 -1095.4375 Loop time of 34.4116 on 1 procs for 1000 steps with 8000 atoms Performance: 2.511 ns/day, 9.559 hours/ns, 29.060 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.089 | 34.089 | 34.089 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044407 | 0.044407 | 0.044407 | 0.0 | 0.13 Output | 6.07e-05 | 6.07e-05 | 6.07e-05 | 0.0 | 0.00 Modify | 0.25385 | 0.25385 | 0.25385 | 0.0 | 0.74 Other | | 0.02453 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734534.0 ave 734534 max 734534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734534 Ave neighs/atom = 91.816750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.954721897288, Press = 0.823590627260128 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -58369.011 -58369.011 -58674.788 -58674.788 295.73616 295.73616 45571.66 45571.66 -1095.4375 -1095.4375 61000 -58374.485 -58374.485 -58679.419 -58679.419 294.92098 294.92098 45576.144 45576.144 -1814.7728 -1814.7728 Loop time of 33.142 on 1 procs for 1000 steps with 8000 atoms Performance: 2.607 ns/day, 9.206 hours/ns, 30.173 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.824 | 32.824 | 32.824 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043772 | 0.043772 | 0.043772 | 0.0 | 0.13 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.25027 | 0.25027 | 0.25027 | 0.0 | 0.76 Other | | 0.02347 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734634.0 ave 734634 max 734634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734634 Ave neighs/atom = 91.829250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.980405402535, Press = 1.18921371486106 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -58374.485 -58374.485 -58679.419 -58679.419 294.92098 294.92098 45576.144 45576.144 -1814.7728 -1814.7728 62000 -58369.816 -58369.816 -58670.687 -58670.687 290.99063 290.99063 45573.303 45573.303 -1244.313 -1244.313 Loop time of 33.1924 on 1 procs for 1000 steps with 8000 atoms Performance: 2.603 ns/day, 9.220 hours/ns, 30.127 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.876 | 32.876 | 32.876 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043148 | 0.043148 | 0.043148 | 0.0 | 0.13 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.24979 | 0.24979 | 0.24979 | 0.0 | 0.75 Other | | 0.02313 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734140.0 ave 734140 max 734140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734140 Ave neighs/atom = 91.767500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.993475073668, Press = 2.51420489573566 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -58369.816 -58369.816 -58670.687 -58670.687 290.99063 290.99063 45573.303 45573.303 -1244.313 -1244.313 63000 -58371.271 -58371.271 -58673.64 -58673.64 292.44101 292.44101 45531.604 45531.604 2538.1928 2538.1928 Loop time of 33.0868 on 1 procs for 1000 steps with 8000 atoms Performance: 2.611 ns/day, 9.191 hours/ns, 30.224 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.771 | 32.771 | 32.771 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043101 | 0.043101 | 0.043101 | 0.0 | 0.13 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.2495 | 0.2495 | 0.2495 | 0.0 | 0.75 Other | | 0.02327 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734104.0 ave 734104 max 734104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734104 Ave neighs/atom = 91.763000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.991848189653, Press = 3.07853380881072 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -58371.271 -58371.271 -58673.64 -58673.64 292.44101 292.44101 45531.604 45531.604 2538.1928 2538.1928 64000 -58375.466 -58375.466 -58674.053 -58674.053 288.78223 288.78223 45539.451 45539.451 1737.2389 1737.2389 Loop time of 32.8267 on 1 procs for 1000 steps with 8000 atoms Performance: 2.632 ns/day, 9.119 hours/ns, 30.463 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.513 | 32.513 | 32.513 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043018 | 0.043018 | 0.043018 | 0.0 | 0.13 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.24797 | 0.24797 | 0.24797 | 0.0 | 0.76 Other | | 0.02292 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735786.0 ave 735786 max 735786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735786 Ave neighs/atom = 91.973250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.995964061104, Press = 1.27810792597959 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -58375.466 -58375.466 -58674.053 -58674.053 288.78223 288.78223 45539.451 45539.451 1737.2389 1737.2389 65000 -58372.04 -58372.04 -58673.11 -58673.11 291.18353 291.18353 45548.1 45548.1 1073.821 1073.821 Loop time of 32.0895 on 1 procs for 1000 steps with 8000 atoms Performance: 2.692 ns/day, 8.914 hours/ns, 31.163 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.777 | 31.777 | 31.777 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042639 | 0.042639 | 0.042639 | 0.0 | 0.13 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.24741 | 0.24741 | 0.24741 | 0.0 | 0.77 Other | | 0.02263 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735456.0 ave 735456 max 735456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735456 Ave neighs/atom = 91.932000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.020959334458, Press = 0.867250285888207 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -58372.04 -58372.04 -58673.11 -58673.11 291.18353 291.18353 45548.1 45548.1 1073.821 1073.821 66000 -58368.479 -58368.479 -58672.906 -58672.906 294.43007 294.43007 45555.075 45555.075 236.53849 236.53849 Loop time of 31.7788 on 1 procs for 1000 steps with 8000 atoms Performance: 2.719 ns/day, 8.827 hours/ns, 31.467 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.467 | 31.467 | 31.467 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042533 | 0.042533 | 0.042533 | 0.0 | 0.13 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.24663 | 0.24663 | 0.24663 | 0.0 | 0.78 Other | | 0.02247 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735114.0 ave 735114 max 735114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735114 Ave neighs/atom = 91.889250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.029328210191, Press = 0.586351124708454 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -58368.479 -58368.479 -58672.906 -58672.906 294.43007 294.43007 45555.075 45555.075 236.53849 236.53849 67000 -58375.738 -58375.738 -58675.975 -58675.975 290.37817 290.37817 45574.646 45574.646 -1760.0966 -1760.0966 Loop time of 31.6979 on 1 procs for 1000 steps with 8000 atoms Performance: 2.726 ns/day, 8.805 hours/ns, 31.548 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.387 | 31.387 | 31.387 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042551 | 0.042551 | 0.042551 | 0.0 | 0.13 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.24621 | 0.24621 | 0.24621 | 0.0 | 0.78 Other | | 0.0223 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734914.0 ave 734914 max 734914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734914 Ave neighs/atom = 91.864250 Neighbor list builds = 0 Dangerous builds = 0 45557.7173833317 LAMMPS calculation completed