LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.17798 5.17798 5.17798 Created orthogonal box = (0 0 0) to (51.7798 51.7798 51.7798) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.000746012 secs Initial system volume: 138828.975696945 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 = 5.59552 ghost atom cutoff = 5.59552 binsize = 2.79776, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.59552 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -28366.555 -28366.555 -28711.016 -28711.016 333.15 333.15 138828.98 138828.98 2650.2028 2650.2028 1000 -27992.321 -27992.321 -28340.515 -28340.515 336.76009 336.76009 139648.24 139648.24 -36.686254 -36.686254 Loop time of 76.5433 on 1 procs for 1000 steps with 8000 atoms Performance: 1.129 ns/day, 21.262 hours/ns, 13.065 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.873 | 75.873 | 75.873 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075921 | 0.075921 | 0.075921 | 0.0 | 0.10 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.53613 | 0.53613 | 0.53613 | 0.0 | 0.70 Other | | 0.05853 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -27992.321 -27992.321 -28340.515 -28340.515 336.76009 336.76009 139648.24 139648.24 -36.686254 -36.686254 2000 -28027.756 -28027.756 -28373.942 -28373.942 334.81834 334.81834 139671.3 139671.3 -345.31355 -345.31355 Loop time of 71.4233 on 1 procs for 1000 steps with 8000 atoms Performance: 1.210 ns/day, 19.840 hours/ns, 14.001 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.763 | 70.763 | 70.763 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13178 | 0.13178 | 0.13178 | 0.0 | 0.18 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.48935 | 0.48935 | 0.48935 | 0.0 | 0.69 Other | | 0.03862 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295704 ave 295704 max 295704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295704 Ave neighs/atom = 36.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -28027.756 -28027.756 -28373.942 -28373.942 334.81834 334.81834 139671.3 139671.3 -345.31355 -345.31355 3000 -28011.297 -28011.297 -28376.509 -28376.509 353.21894 353.21894 139604.13 139604.13 206.55615 206.55615 Loop time of 74.0295 on 1 procs for 1000 steps with 8000 atoms Performance: 1.167 ns/day, 20.564 hours/ns, 13.508 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.443 | 73.443 | 73.443 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075547 | 0.075547 | 0.075547 | 0.0 | 0.10 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.47302 | 0.47302 | 0.47302 | 0.0 | 0.64 Other | | 0.03817 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294008 ave 294008 max 294008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294008 Ave neighs/atom = 36.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -28011.297 -28011.297 -28376.509 -28376.509 353.21894 353.21894 139604.13 139604.13 206.55615 206.55615 4000 -28019.837 -28019.837 -28355.359 -28355.359 324.50425 324.50425 139524.58 139524.58 568.85659 568.85659 Loop time of 72.5673 on 1 procs for 1000 steps with 8000 atoms Performance: 1.191 ns/day, 20.158 hours/ns, 13.780 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.839 | 71.839 | 71.839 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095231 | 0.095231 | 0.095231 | 0.0 | 0.13 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.55457 | 0.55457 | 0.55457 | 0.0 | 0.76 Other | | 0.07863 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294602 ave 294602 max 294602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294602 Ave neighs/atom = 36.8252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -28019.837 -28019.837 -28355.359 -28355.359 324.50425 324.50425 139524.58 139524.58 568.85659 568.85659 5000 -28019.362 -28019.362 -28369.079 -28369.079 338.23395 338.23395 139662.61 139662.61 -335.74992 -335.74992 Loop time of 74.5389 on 1 procs for 1000 steps with 8000 atoms Performance: 1.159 ns/day, 20.705 hours/ns, 13.416 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.827 | 73.827 | 73.827 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097353 | 0.097353 | 0.097353 | 0.0 | 0.13 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.51587 | 0.51587 | 0.51587 | 0.0 | 0.69 Other | | 0.09855 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295614 ave 295614 max 295614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295614 Ave neighs/atom = 36.9517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 335.145902437212, Press = 543.262845467633 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -28019.362 -28019.362 -28369.079 -28369.079 338.23395 338.23395 139662.61 139662.61 -335.74992 -335.74992 6000 -28013.985 -28013.985 -28356.505 -28356.505 331.27237 331.27237 139809.89 139809.89 -1365.444 -1365.444 Loop time of 70.9224 on 1 procs for 1000 steps with 8000 atoms Performance: 1.218 ns/day, 19.701 hours/ns, 14.100 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.205 | 70.205 | 70.205 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096195 | 0.096195 | 0.096195 | 0.0 | 0.14 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.57544 | 0.57544 | 0.57544 | 0.0 | 0.81 Other | | 0.04588 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294650 ave 294650 max 294650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294650 Ave neighs/atom = 36.8312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.977193085636, Press = 8.26481217083462 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -28013.985 -28013.985 -28356.505 -28356.505 331.27237 331.27237 139809.89 139809.89 -1365.444 -1365.444 7000 -28020.931 -28020.931 -28358.091 -28358.091 326.08839 326.08839 139568.5 139568.5 244.87811 244.87811 Loop time of 68.1043 on 1 procs for 1000 steps with 8000 atoms Performance: 1.269 ns/day, 18.918 hours/ns, 14.683 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.435 | 67.435 | 67.435 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096563 | 0.096563 | 0.096563 | 0.0 | 0.14 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.53469 | 0.53469 | 0.53469 | 0.0 | 0.79 Other | | 0.03825 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294584 ave 294584 max 294584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294584 Ave neighs/atom = 36.823 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.116026651888, Press = 5.94557646796668 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -28020.931 -28020.931 -28358.091 -28358.091 326.08839 326.08839 139568.5 139568.5 244.87811 244.87811 8000 -28011.405 -28011.405 -28365.861 -28365.861 342.8164 342.8164 139582.76 139582.76 317.51933 317.51933 Loop time of 73.7867 on 1 procs for 1000 steps with 8000 atoms Performance: 1.171 ns/day, 20.496 hours/ns, 13.553 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.01 | 73.01 | 73.01 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13566 | 0.13566 | 0.13566 | 0.0 | 0.18 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.5832 | 0.5832 | 0.5832 | 0.0 | 0.79 Other | | 0.0579 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295590 ave 295590 max 295590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295590 Ave neighs/atom = 36.9487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.080084585343, Press = 11.6138747863778 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -28011.405 -28011.405 -28365.861 -28365.861 342.8164 342.8164 139582.76 139582.76 317.51933 317.51933 9000 -28020.472 -28020.472 -28370.379 -28370.379 338.41679 338.41679 139624 139624 -108.37556 -108.37556 Loop time of 75.6227 on 1 procs for 1000 steps with 8000 atoms Performance: 1.143 ns/day, 21.006 hours/ns, 13.224 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.898 | 74.898 | 74.898 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15619 | 0.15619 | 0.15619 | 0.0 | 0.21 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.48007 | 0.48007 | 0.48007 | 0.0 | 0.63 Other | | 0.08826 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294706 ave 294706 max 294706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294706 Ave neighs/atom = 36.8383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.085912009475, Press = 9.32434065227448 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -28020.472 -28020.472 -28370.379 -28370.379 338.41679 338.41679 139624 139624 -108.37556 -108.37556 10000 -28014.11 -28014.11 -28376.621 -28376.621 350.60792 350.60792 139686.61 139686.61 -475.86599 -475.86599 Loop time of 72.3303 on 1 procs for 1000 steps with 8000 atoms Performance: 1.195 ns/day, 20.092 hours/ns, 13.825 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.714 | 71.714 | 71.714 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055787 | 0.055787 | 0.055787 | 0.0 | 0.08 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.48257 | 0.48257 | 0.48257 | 0.0 | 0.67 Other | | 0.07789 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294820 ave 294820 max 294820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294820 Ave neighs/atom = 36.8525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.143013386302, Press = 3.86342597709362 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -28014.11 -28014.11 -28376.621 -28376.621 350.60792 350.60792 139686.61 139686.61 -475.86599 -475.86599 11000 -28014.989 -28014.989 -28369.045 -28369.045 342.42945 342.42945 139538 139538 615.46337 615.46337 Loop time of 75.3919 on 1 procs for 1000 steps with 8000 atoms Performance: 1.146 ns/day, 20.942 hours/ns, 13.264 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.585 | 74.585 | 74.585 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11594 | 0.11594 | 0.11594 | 0.0 | 0.15 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.62164 | 0.62164 | 0.62164 | 0.0 | 0.82 Other | | 0.06909 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294124 ave 294124 max 294124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294124 Ave neighs/atom = 36.7655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.108065731323, Press = 2.04755029509455 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -28014.989 -28014.989 -28369.045 -28369.045 342.42945 342.42945 139538 139538 615.46337 615.46337 12000 -28023.956 -28023.956 -28377.923 -28377.923 342.3439 342.3439 139463.36 139463.36 998.2209 998.2209 Loop time of 73.18 on 1 procs for 1000 steps with 8000 atoms Performance: 1.181 ns/day, 20.328 hours/ns, 13.665 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.456 | 72.456 | 72.456 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075193 | 0.075193 | 0.075193 | 0.0 | 0.10 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.59014 | 0.59014 | 0.59014 | 0.0 | 0.81 Other | | 0.05873 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294884 ave 294884 max 294884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294884 Ave neighs/atom = 36.8605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.119118200355, Press = 7.25447548779921 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -28023.956 -28023.956 -28377.923 -28377.923 342.3439 342.3439 139463.36 139463.36 998.2209 998.2209 13000 -28015.784 -28015.784 -28360.833 -28360.833 333.71898 333.71898 139701.32 139701.32 -613.25427 -613.25427 Loop time of 69.5743 on 1 procs for 1000 steps with 8000 atoms Performance: 1.242 ns/day, 19.326 hours/ns, 14.373 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.877 | 68.877 | 68.877 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076041 | 0.076041 | 0.076041 | 0.0 | 0.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.55065 | 0.55065 | 0.55065 | 0.0 | 0.79 Other | | 0.07049 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295230 ave 295230 max 295230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295230 Ave neighs/atom = 36.9038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.974550876894, Press = 6.7976730988127 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -28015.784 -28015.784 -28360.833 -28360.833 333.71898 333.71898 139701.32 139701.32 -613.25427 -613.25427 14000 -28027.218 -28027.218 -28373.9 -28373.9 335.2978 335.2978 139688.7 139688.7 -552.36095 -552.36095 Loop time of 72.2706 on 1 procs for 1000 steps with 8000 atoms Performance: 1.196 ns/day, 20.075 hours/ns, 13.837 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.638 | 71.638 | 71.638 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14523 | 0.14523 | 0.14523 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42964 | 0.42964 | 0.42964 | 0.0 | 0.59 Other | | 0.05795 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294656 ave 294656 max 294656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294656 Ave neighs/atom = 36.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872372023777, Press = 1.59322791959915 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -28027.218 -28027.218 -28373.9 -28373.9 335.2978 335.2978 139688.7 139688.7 -552.36095 -552.36095 15000 -28013.685 -28013.685 -28370.368 -28370.368 344.97017 344.97017 139543.58 139543.58 532.19348 532.19348 Loop time of 77.5148 on 1 procs for 1000 steps with 8000 atoms Performance: 1.115 ns/day, 21.532 hours/ns, 12.901 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.708 | 76.708 | 76.708 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11685 | 0.11685 | 0.11685 | 0.0 | 0.15 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.5512 | 0.5512 | 0.5512 | 0.0 | 0.71 Other | | 0.1392 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294334 ave 294334 max 294334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294334 Ave neighs/atom = 36.7918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83368767338, Press = 1.58952085501134 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -28013.685 -28013.685 -28370.368 -28370.368 344.97017 344.97017 139543.58 139543.58 532.19348 532.19348 16000 -28015.654 -28015.654 -28354.681 -28354.681 327.89431 327.89431 139540.72 139540.72 493.76899 493.76899 Loop time of 72.2984 on 1 procs for 1000 steps with 8000 atoms Performance: 1.195 ns/day, 20.083 hours/ns, 13.832 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.564 | 71.564 | 71.564 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13655 | 0.13655 | 0.13655 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49997 | 0.49997 | 0.49997 | 0.0 | 0.69 Other | | 0.09815 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294884 ave 294884 max 294884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294884 Ave neighs/atom = 36.8605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892397355048, Press = 4.23019458262512 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -28015.654 -28015.654 -28354.681 -28354.681 327.89431 327.89431 139540.72 139540.72 493.76899 493.76899 17000 -28016.122 -28016.122 -28352.541 -28352.541 325.37184 325.37184 139725.81 139725.81 -821.50087 -821.50087 Loop time of 70.3985 on 1 procs for 1000 steps with 8000 atoms Performance: 1.227 ns/day, 19.555 hours/ns, 14.205 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.725 | 69.725 | 69.725 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095021 | 0.095021 | 0.095021 | 0.0 | 0.13 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.54083 | 0.54083 | 0.54083 | 0.0 | 0.77 Other | | 0.0375 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295850 ave 295850 max 295850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295850 Ave neighs/atom = 36.9813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.991001514963, Press = 3.64431437736698 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -28016.122 -28016.122 -28352.541 -28352.541 325.37184 325.37184 139725.81 139725.81 -821.50087 -821.50087 18000 -28015.571 -28015.571 -28357.886 -28357.886 331.07432 331.07432 139695.99 139695.99 -580.59295 -580.59295 Loop time of 67.2097 on 1 procs for 1000 steps with 8000 atoms Performance: 1.286 ns/day, 18.669 hours/ns, 14.879 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.517 | 66.517 | 66.517 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097965 | 0.097965 | 0.097965 | 0.0 | 0.15 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.55553 | 0.55553 | 0.55553 | 0.0 | 0.83 Other | | 0.0392 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294804 ave 294804 max 294804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294804 Ave neighs/atom = 36.8505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.995473631749, Press = -0.686375783237605 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -28015.571 -28015.571 -28357.886 -28357.886 331.07432 331.07432 139695.99 139695.99 -580.59295 -580.59295 19000 -28014.09 -28014.09 -28357.52 -28357.52 332.15292 332.15292 139487.64 139487.64 915.94113 915.94113 Loop time of 68.757 on 1 procs for 1000 steps with 8000 atoms Performance: 1.257 ns/day, 19.099 hours/ns, 14.544 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.105 | 68.105 | 68.105 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077312 | 0.077312 | 0.077312 | 0.0 | 0.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.49552 | 0.49552 | 0.49552 | 0.0 | 0.72 Other | | 0.07965 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294806 ave 294806 max 294806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294806 Ave neighs/atom = 36.8507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.150990199848, Press = 1.60998082619546 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -28014.09 -28014.09 -28357.52 -28357.52 332.15292 332.15292 139487.64 139487.64 915.94113 915.94113 20000 -28009.285 -28009.285 -28351.261 -28351.261 330.74663 330.74663 139619.35 139619.35 -14.922619 -14.922619 Loop time of 67.3633 on 1 procs for 1000 steps with 8000 atoms Performance: 1.283 ns/day, 18.712 hours/ns, 14.845 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.664 | 66.664 | 66.664 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078666 | 0.078666 | 0.078666 | 0.0 | 0.12 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.54024 | 0.54024 | 0.54024 | 0.0 | 0.80 Other | | 0.07996 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295718 ave 295718 max 295718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295718 Ave neighs/atom = 36.9648 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.166631758172, Press = 3.1139372077914 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -28009.285 -28009.285 -28351.261 -28351.261 330.74663 330.74663 139619.35 139619.35 -14.922619 -14.922619 21000 -28019.32 -28019.32 -28362.154 -28362.154 331.57613 331.57613 139672.64 139672.64 -477.87163 -477.87163 Loop time of 68.568 on 1 procs for 1000 steps with 8000 atoms Performance: 1.260 ns/day, 19.047 hours/ns, 14.584 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.878 | 67.878 | 67.878 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13976 | 0.13976 | 0.13976 | 0.0 | 0.20 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.48951 | 0.48951 | 0.48951 | 0.0 | 0.71 Other | | 0.06087 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295624 ave 295624 max 295624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295624 Ave neighs/atom = 36.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.239540783682, Press = 1.83103046607304 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -28019.32 -28019.32 -28362.154 -28362.154 331.57613 331.57613 139672.64 139672.64 -477.87163 -477.87163 22000 -28002.292 -28002.292 -28355.444 -28355.444 341.55612 341.55612 139619.3 139619.3 71.508176 71.508176 Loop time of 65.1889 on 1 procs for 1000 steps with 8000 atoms Performance: 1.325 ns/day, 18.108 hours/ns, 15.340 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.403 | 64.403 | 64.403 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079253 | 0.079253 | 0.079253 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.6469 | 0.6469 | 0.6469 | 0.0 | 0.99 Other | | 0.05983 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294762 ave 294762 max 294762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294762 Ave neighs/atom = 36.8453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.315605003486, Press = 1.05102993073049 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -28002.292 -28002.292 -28355.444 -28355.444 341.55612 341.55612 139619.3 139619.3 71.508176 71.508176 23000 -28022.094 -28022.094 -28359.228 -28359.228 326.06357 326.06357 139505.8 139505.8 640.28651 640.28651 Loop time of 63.6831 on 1 procs for 1000 steps with 8000 atoms Performance: 1.357 ns/day, 17.690 hours/ns, 15.703 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.946 | 62.946 | 62.946 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081157 | 0.081157 | 0.081157 | 0.0 | 0.13 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.59519 | 0.59519 | 0.59519 | 0.0 | 0.93 Other | | 0.06076 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295074 ave 295074 max 295074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295074 Ave neighs/atom = 36.8843 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.328402540622, Press = 2.57704563205062 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -28022.094 -28022.094 -28359.228 -28359.228 326.06357 326.06357 139505.8 139505.8 640.28651 640.28651 24000 -28015.759 -28015.759 -28360.961 -28360.961 333.86661 333.86661 139726.09 139726.09 -773.3527 -773.3527 Loop time of 69.2583 on 1 procs for 1000 steps with 8000 atoms Performance: 1.248 ns/day, 19.238 hours/ns, 14.439 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.645 | 68.645 | 68.645 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060081 | 0.060081 | 0.060081 | 0.0 | 0.09 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.51196 | 0.51196 | 0.51196 | 0.0 | 0.74 Other | | 0.04078 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295792 ave 295792 max 295792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295792 Ave neighs/atom = 36.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.294000853486, Press = 3.3920027731837 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -28015.759 -28015.759 -28360.961 -28360.961 333.86661 333.86661 139726.09 139726.09 -773.3527 -773.3527 25000 -28020.004 -28020.004 -28363.895 -28363.895 332.59869 332.59869 139703.39 139703.39 -628.26619 -628.26619 Loop time of 65.3477 on 1 procs for 1000 steps with 8000 atoms Performance: 1.322 ns/day, 18.152 hours/ns, 15.303 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.643 | 64.643 | 64.643 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14033 | 0.14033 | 0.14033 | 0.0 | 0.21 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.52324 | 0.52324 | 0.52324 | 0.0 | 0.80 Other | | 0.04082 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294612 ave 294612 max 294612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294612 Ave neighs/atom = 36.8265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.186049104943, Press = 0.63667234116086 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -28020.004 -28020.004 -28363.895 -28363.895 332.59869 332.59869 139703.39 139703.39 -628.26619 -628.26619 26000 -28015.828 -28015.828 -28363.054 -28363.054 335.82423 335.82423 139559.08 139559.08 406.79383 406.79383 Loop time of 63.6787 on 1 procs for 1000 steps with 8000 atoms Performance: 1.357 ns/day, 17.689 hours/ns, 15.704 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.125 | 63.125 | 63.125 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08021 | 0.08021 | 0.08021 | 0.0 | 0.13 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.43355 | 0.43355 | 0.43355 | 0.0 | 0.68 Other | | 0.0403 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294546 ave 294546 max 294546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294546 Ave neighs/atom = 36.8182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.187198175085, Press = 1.05090774499785 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -28015.828 -28015.828 -28363.054 -28363.054 335.82423 335.82423 139559.08 139559.08 406.79383 406.79383 27000 -28022.243 -28022.243 -28365 -28365 331.50158 331.50158 139551.06 139551.06 371.97434 371.97434 Loop time of 63.1155 on 1 procs for 1000 steps with 8000 atoms Performance: 1.369 ns/day, 17.532 hours/ns, 15.844 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.504 | 62.504 | 62.504 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11214 | 0.11214 | 0.11214 | 0.0 | 0.18 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.43706 | 0.43706 | 0.43706 | 0.0 | 0.69 Other | | 0.06227 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295212 ave 295212 max 295212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295212 Ave neighs/atom = 36.9015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.12912543681, Press = 2.05452970494296 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -28022.243 -28022.243 -28365 -28365 331.50158 331.50158 139551.06 139551.06 371.97434 371.97434 28000 -28022.051 -28022.051 -28361.958 -28361.958 328.74531 328.74531 139685.4 139685.4 -526.43771 -526.43771 Loop time of 62.9665 on 1 procs for 1000 steps with 8000 atoms Performance: 1.372 ns/day, 17.491 hours/ns, 15.881 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.303 | 62.303 | 62.303 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082364 | 0.082364 | 0.082364 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.49717 | 0.49717 | 0.49717 | 0.0 | 0.79 Other | | 0.08445 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295410 ave 295410 max 295410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295410 Ave neighs/atom = 36.9263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.134468037883, Press = 1.73202969563776 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -28022.051 -28022.051 -28361.958 -28361.958 328.74531 328.74531 139685.4 139685.4 -526.43771 -526.43771 29000 -28013.877 -28013.877 -28360.851 -28360.851 335.58107 335.58107 139671.36 139671.36 -361.1167 -361.1167 Loop time of 61.9605 on 1 procs for 1000 steps with 8000 atoms Performance: 1.394 ns/day, 17.211 hours/ns, 16.139 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.247 | 61.247 | 61.247 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062453 | 0.062453 | 0.062453 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.52943 | 0.52943 | 0.52943 | 0.0 | 0.85 Other | | 0.1219 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294646 ave 294646 max 294646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294646 Ave neighs/atom = 36.8308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.083356742973, Press = 0.497471895998077 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -28013.877 -28013.877 -28360.851 -28360.851 335.58107 335.58107 139671.36 139671.36 -361.1167 -361.1167 30000 -28025.704 -28025.704 -28364.795 -28364.795 327.95678 327.95678 139516.65 139516.65 624.4538 624.4538 Loop time of 59.2754 on 1 procs for 1000 steps with 8000 atoms Performance: 1.458 ns/day, 16.465 hours/ns, 16.870 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.672 | 58.672 | 58.672 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081949 | 0.081949 | 0.081949 | 0.0 | 0.14 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.43872 | 0.43872 | 0.43872 | 0.0 | 0.74 Other | | 0.08244 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294832 ave 294832 max 294832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294832 Ave neighs/atom = 36.854 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.035424040496, Press = 0.739879109453331 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -28025.704 -28025.704 -28364.795 -28364.795 327.95678 327.95678 139516.65 139516.65 624.4538 624.4538 31000 -28014.663 -28014.663 -28361.507 -28361.507 335.45466 335.45466 139531.29 139531.29 616.05149 616.05149 Loop time of 60.9382 on 1 procs for 1000 steps with 8000 atoms Performance: 1.418 ns/day, 16.927 hours/ns, 16.410 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.297 | 60.297 | 60.297 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06298 | 0.06298 | 0.06298 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.50917 | 0.50917 | 0.50917 | 0.0 | 0.84 Other | | 0.06936 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295620 ave 295620 max 295620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295620 Ave neighs/atom = 36.9525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.030781825998, Press = 2.15169871865014 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -28014.663 -28014.663 -28361.507 -28361.507 335.45466 335.45466 139531.29 139531.29 616.05149 616.05149 32000 -28014.089 -28014.089 -28363.256 -28363.256 337.7011 337.7011 139837.1 139837.1 -1526.1699 -1526.1699 Loop time of 62.4135 on 1 procs for 1000 steps with 8000 atoms Performance: 1.384 ns/day, 17.337 hours/ns, 16.022 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.89 | 61.89 | 61.89 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083159 | 0.083159 | 0.083159 | 0.0 | 0.13 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.39827 | 0.39827 | 0.39827 | 0.0 | 0.64 Other | | 0.04191 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295402 ave 295402 max 295402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295402 Ave neighs/atom = 36.9252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.037319588166, Press = 1.93878318461023 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -28014.089 -28014.089 -28363.256 -28363.256 337.7011 337.7011 139837.1 139837.1 -1526.1699 -1526.1699 33000 -28012.737 -28012.737 -28364.849 -28364.849 340.54924 340.54924 139689.83 139689.83 -483.39405 -483.39405 Loop time of 58.7846 on 1 procs for 1000 steps with 8000 atoms Performance: 1.470 ns/day, 16.329 hours/ns, 17.011 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.248 | 58.248 | 58.248 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061788 | 0.061788 | 0.061788 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.43195 | 0.43195 | 0.43195 | 0.0 | 0.73 Other | | 0.04246 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 293880 ave 293880 max 293880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 293880 Ave neighs/atom = 36.735 Neighbor list builds = 0 Dangerous builds = 0 139612.320360998 LAMMPS calculation completed