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 = 3.0310889 3.0310889 3.0310889 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.310889 30.310889 30.310889) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000 seconds Initial system volume: 27848.1293284656 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10519.085 -10519.085 -10600 -10600 313.15 313.15 27848.129 27848.129 3103.5098 3103.5098 1000 -10430.487 -10430.487 -10519.103 -10519.103 342.95272 342.95272 28029.244 28029.244 1409.3777 1409.3777 Loop time of 99.976 on 1 procs for 1000 steps with 2000 atoms Performance: 0.864 ns/day, 27.771 hours/ns, 10.002 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.845 | 99.845 | 99.845 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033562 | 0.033562 | 0.033562 | 0.0 | 0.03 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.086052 | 0.086052 | 0.086052 | 0.0 | 0.09 Other | | 0.0118 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000.0 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168.00000 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10430.487 -10430.487 -10519.103 -10519.103 342.95272 342.95272 28029.244 28029.244 1409.3777 1409.3777 2000 -10435.086 -10435.086 -10514.734 -10514.734 308.24802 308.24802 28054.474 28054.474 119.97831 119.97831 Loop time of 97.7641 on 1 procs for 1000 steps with 2000 atoms Performance: 0.884 ns/day, 27.157 hours/ns, 10.229 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.605 | 97.605 | 97.605 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033664 | 0.033664 | 0.033664 | 0.0 | 0.03 Output | 4.29e-05 | 4.29e-05 | 4.29e-05 | 0.0 | 0.00 Modify | 0.11318 | 0.11318 | 0.11318 | 0.0 | 0.12 Other | | 0.01194 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogrram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324564.0 ave 324564 max 324564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324564 Ave neighs/atom = 162.28200 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10445.504 -10445.504 -10522.254 -10522.254 297.02906 297.02906 28054.604 28054.604 -712.02626 -712.02626 3000 -10444.915 -10444.915 -10520.059 -10520.059 290.81287 290.81287 28010.515 28010.515 1791.5515 1791.5515 Loop time of 93.7572 on 1 procs for 1000 steps with 2000 atoms Performance: 0.922 ns/day, 26.044 hours/ns, 10.666 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.626 | 93.626 | 93.626 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03385 | 0.03385 | 0.03385 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.086111 | 0.086111 | 0.086111 | 0.0 | 0.09 Other | | 0.01162 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324354.0 ave 324354 max 324354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324354 Ave neighs/atom = 162.17700 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10444.915 -10444.915 -10520.059 -10520.059 290.81287 290.81287 28010.515 28010.515 1791.5515 1791.5515 4000 -10444.654 -10444.654 -10517.275 -10517.275 281.04808 281.04808 28040.941 28040.941 192.58121 192.58121 Loop time of 97.4966 on 1 procs for 1000 steps with 2000 atoms Performance: 0.886 ns/day, 27.082 hours/ns, 10.257 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.319 | 97.319 | 97.319 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053889 | 0.053889 | 0.053889 | 0.0 | 0.06 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.11146 | 0.11146 | 0.11146 | 0.0 | 0.11 Other | | 0.01172 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324400.0 ave 324400 max 324400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324400 Ave neighs/atom = 162.20000 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10444.654 -10444.654 -10517.275 -10517.275 281.04808 281.04808 28040.941 28040.941 192.58121 192.58121 5000 -10443.647 -10443.647 -10520.943 -10520.943 299.14295 299.14295 28088.505 28088.505 -2260.2538 -2260.2538 Loop time of 94.0773 on 1 procs for 1000 steps with 2000 atoms Performance: 0.918 ns/day, 26.133 hours/ns, 10.630 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.885 | 93.885 | 93.885 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034135 | 0.034135 | 0.034135 | 0.0 | 0.04 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.12638 | 0.12638 | 0.12638 | 0.0 | 0.13 Other | | 0.03181 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323936.0 ave 323936 max 323936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323936 Ave neighs/atom = 161.96800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.811332039996, Press = -357.217233734911 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10443.647 -10443.647 -10520.943 -10520.943 299.14295 299.14295 28088.505 28088.505 -2260.2538 -2260.2538 6000 -10443.558 -10443.558 -10519.883 -10519.883 295.38835 295.38835 27980.475 27980.475 3507.9729 3507.9729 Loop time of 96.8866 on 1 procs for 1000 steps with 2000 atoms Performance: 0.892 ns/day, 26.913 hours/ns, 10.321 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.668 | 96.668 | 96.668 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055185 | 0.055185 | 0.055185 | 0.0 | 0.06 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.15116 | 0.15116 | 0.15116 | 0.0 | 0.16 Other | | 0.01186 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323992.0 ave 323992 max 323992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323992 Ave neighs/atom = 161.99600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.625270765769, Press = -13.349908370435 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10443.558 -10443.558 -10519.883 -10519.883 295.38835 295.38835 27980.475 27980.475 3507.9729 3507.9729 7000 -10444.393 -10444.393 -10518.323 -10518.323 286.11548 286.11548 28044.034 28044.034 -70.329559 -70.329559 Loop time of 95.8318 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.620 hours/ns, 10.435 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ------------------------------------------------------------- Pair | 99.414 | 99.414 | 99.414 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033123 | 0.033123 | 0.033123 | 0.0 | 0.03 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.10996 | 0.10996 | 0.10996 | 0.0 | 0.11 Other | | 0.01188 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326532.0 ave 326532 max 326532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326532 Ave neighs/atom = 163.26600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.864335514981, Press = -36.61331123737 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10466.922 -10466.922 -10532.012 -10532.012 251.90784 251.90784 28015.579 28015.579 -233.13175 -233.13175 8000 -10464.972 -10464.972 -10532.807 -10532.807 262.52705 262.52705 28076.321 28076.321 -3411.4903 -3411.4903 Loop time of 97.9754 on 1 procs for 1000 steps with 2000 atoms Performance: 0.882 ns/day, 27.215 hours/ns, 10.207 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.761 | 97.761 | 97.761 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05337 | 0.05337 | 0.05337 | 0.0 | 0.05 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.1489 | 0.1489 | 0.1489 | 0.0 | 0.15 Other | | 0.01175 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326466.0 ave 326466 max 326466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326466 Ave neighs/atom = 163.23300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.144013142231, Press = -13.5637905206109 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10464.972 -10464.972 -10532.807 -10532.807 262.52705 262.52705 28076.321 28076.321 -3411.4903 -3411.4903 9000 -10465.883 -10465.883 -10532.364 -10532.364 257.28737 257.28737 28037.023 28037.023 -1259.7188 -1259.7188 Loop time of 100.715 on 1 procs for 1000 steps with 2000 atoms Performance: 0.858 ns/day, 27.976 hours/ns, 9.929 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.56 | 100.56 | 100.56 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052899 | 0.052899 | 0.052899 | 0.0 | 0.05 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.089018 | 0.089018 | 0.089018 | 0.0 | 0.09 Other | | 0.01168 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325450.0 ave 325450 max 325450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325450 Ave neighs/atom = 162.72500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.389898361242, Press = 1.64049858869459 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10465.883 -10465.883 -10532.364 -10532.364 257.28737 257.28737 28037.023 28037.023 -1259.7188 -1259.7188 10000 -10467.734 -10467.734 -10531.613 -10531.613 247.21527 247.21527 28010.627 28010.627 227.88013 227.88013 Loop time of 100.195 on 1 procs for 1000 steps with 2000 atoms Performance: 0.862 ns/day, 27.832 hours/ns, 9.981 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.991 | 99.991 | 99.991 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073448 | 0.073448 | 0.073448 | 0.0 | 0.07 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.11015 | 0.11015 | 0.11015 | 0.0 | 0.11 Other | | 0.0199 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325754.0 ave 325754 max 325754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325754 Ave neighs/atom = 162.87700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.16027242593, Press = 3.02945537002735 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10467.734 -10467.734 -10531.613 -10531.613 247.21527 247.21527 28010.627 28010.627 227.88013 227.88013 11000 -10463.279 -10463.279 -10528.946 -10528.946 254.14037 254.14037 28001.604 28001.604 878.13614 878.13614 Loop time of 100.073 on 1 procs for 1000 steps with 2000 atoms Performance: 0.863 ns/day, 27.798 hours/ns, 9.993 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.909 | 99.909 | 99.909 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033325 | 0.033325 | 0.033325 | 0.0 | 0.03 Output | 3.99e-05 | 3.99e-05 | 3.99e-05 | 0.0 | 0.00 Modify | 0.11973 | 0.11973 | 0.11973 | 0.0 | 0.12 Other | | 0.01163 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326336.0 ave 326336 max 326336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326336 Ave neighs/atom = 163.16800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.923703459768, Press = 0.342627080698237 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10463.279 -10463.279 -10528.946 -10528.946 254.14037 254.14037 28001.604 28001.604 878.13614 878.13614 12000 -10467.66 -10467.66 -10531.532 -10531.532 247.19162 247.19162 27983.15 27983.15 1486.3994 1486.3994 Loop time of 97.9642 on 1 procs for 1000 steps with 2000 atoms Performance: 0.882 ns/day, 27.212 hours/ns, 10.208 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.809 | 97.809 | 97.809 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033231 | 0.033231 | 0.033231 | 0.0 | 0.03 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.10973 | 0.10973 | 0.10973 | 0.0 | 0.11 Other | | 0.01173 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325810.0 ave 325810 max 325810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325810 Ave neighs/atom = 162.90500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.238470083199, Press = -4.12450436142809 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10467.66 -10467.66 -10531.532 -10531.532 247.19162 247.19162 27983.15 27983.15 1486.3994 1486.3994 13000 -10463.073 -10463.073 -10532.764 -10532.764 269.71096 269.71096 28020.779 28020.779 -227.96756 -227.96756 Loop time of 96.7565 on 1 procs for 1000 steps with 2000 atoms Performance: 0.893 ns/day, 26.877 hours/ns, 10.335 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.617 | 96.617 | 96.617 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037874 | 0.037874 | 0.037874 | 0.0 | 0.04 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.089561 | 0.089561 | 0.089561 | 0.0 | 0.09 Other | | 0.01178 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326606.0 ave 326606 max 326606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326606 Ave neighs/atom = 163.30300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.439708435972, Press = -11.2927568252752 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10463.073 -10463.073 -10532.764 -10532.764 269.71096 269.71096 28020.779 28020.779 -227.96756 -227.96756 14000 -10467.83 -10467.83 -10533.522 -10533.522 254.23672 254.23672 28053.051 28053.051 -2289.8709 -2289.8709 Loop time of 98.0188 on 1 procs for 1000 steps with 2000 atoms Performance: 0.881 ns/day, 27.227 hours/ns, 10.202 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.734 | 97.734 | 97.734 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073126 | 0.073126 | 0.073126 | 0.0 | 0.07 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.15968 | 0.15968 | 0.15968 | 0.0 | 0.16 Other | | 0.05169 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326104.0 ave 326104 max 326104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326104 Ave neighs/atom = 163.05200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.507604843475, Press = -4.929498379594 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10467.83 -10467.83 -10533.522 -10533.522 254.23672 254.23672 28053.051 28053.051 -2289.8709 -2289.8709 15000 -10465.406 -10465.406 -10532.181 -10532.181 258.42343 258.42343 28041.497 28041.497 -1529.1133 -1529.1133 Loop time of 102.033 on 1 procs for 1000 steps with 2000 atoms Performance: 0.847 ns/day, 28.343 hours/ns, 9.801 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.88 | 101.88 | 101.88 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033247 | 0.033247 | 0.033247 | 0.0 | 0.03 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.10945 | 0.10945 | 0.10945 | 0.0 | 0.11 Other | | 0.01176 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325852.0 ave 325852 max 325852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325852 Ave neighs/atom = 162.92600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.455820362803, Press = 0.887894291781473 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10465.406 -10465.406 -10532.181 -10532.181 258.42343 258.42343 28041.497 28041.497 -1529.1133 -1529.1133 16000 -10469.335 -10469.335 -10535.376 -10535.376 255.58605 255.58605 28012.09 28012.09 -155.8163 -155.8163 Loop time of 101.199 on 1 procs for 1000 steps with 2000 atoms Performance: 0.854 ns/day, 28.111 hours/ns, 9.881 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.05 | 101.05 | 101.05 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033088 | 0.033088 | 0.033088 | 0.0 | 0.03 Output | 4.06e-05 | 4.06e-05 | 4.06e-05 | 0.0 | 0.00 Modify | 0.089001 | 0.089001 | 0.089001 | 0.0 | 0.09 Other | | 0.0 | 0.0117 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324798.0 ave 324798 max 324798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324798 Ave neighs/atom = 162.39900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.047447341082, Press = -2.65171744923475 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10455.897 -10455.897 -10522.584 -10522.584 258.08468 258.08468 27974.595 27974.595 2978.7434 2978.7434 17000 -10454.245 -10454.245 -10526.013 -10526.013 277.74993 277.74993 28068.331 28068.331 -2113.3865 -2113.3865 Loop time of 97.216 on 1 procs for 1000 steps with 2000 atoms Performance: 0.889 ns/day, 27.004 hours/ns, 10.286 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.958 | 96.958 | 96.958 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05289 | 0.05289 | 0.05289 | 0.0 | 0.05 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.19276 | 0.19276 | 0.19276 | 0.0 | 0.20 Other | | 0.01185 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325604.0 ave 325604 max 325604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325604 Ave neighs/atom = 162.80200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.989364962838, Press = -6.06686190697468 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10454.245 -10454.245 -10526.013 -10526.013 277.74993 277.74993 28068.331 28068.331 -2113.3865 -2113.3865 18000 -10457.22 -10457.22 -10525.996 -10525.996 266.17091 266.17091 28014.197 28014.197 611.41494 611.41494 Loop time of 92.0939 on 1 procs for 1000 steps with 2000 atoms Performance: 0.938 ns/day, 25.582 hours/ns, 10.858 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.89 | 91.89 | 91.89 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07285 | 0.07285 | 0.07285 | 0.0 | 0.08 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.11918 | 0.11918 | 0.11918 | 0.0 | 0.13 Other | | 0.01175 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324860.0 ave 324860 max 324860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324860 Ave neighs/atom = 162.43000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.868841974811, Press = -2.03454598145618 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10457.22 -10457.22 -10525.996 -10525.996 266.17091 266.17091 28014.197 28014.197 611.41494 611.41494 19000 -10454.602 -10454.602 -10524.42 -10524.42 270.20367 270.20367 28032.257 28032.257 -69.978101 -69.978101 Loop time of 90.5935 on 1 procs for 1000 steps with 2000 atoms Performance: 0.954 ns/day, 25.165 hours/ns, 11.038 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.418 | 90.418 | 90.418 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052934 | 0.052934 | 0.052934 | 0.0 | 0.06 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.11046 | 0.11046 | 0.11046 | 0.0 | 0.12 Other | | 0.01179 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325376.0 ave 325376 max 325376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325376 Ave neighs/atom = 162.68800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.968069112916, Press = -4.61410721403917 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10454.602 -10454.602 -10524.42 -10524.42 270.20367 270.20367 28032.257 28032.257 -69.978101 -69.978101 20000 -10455.617 -10455.617 -10527.012 -10527.012 276.30541 276.30541 28032.533 28032.533 -294.48791 -294.48791 Loop time of 90.063 on 1 procs for 1000 steps with 2000 atoms Performance: 0.959 ns/day, 25.017 hours/ns, 11.103 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.928 | 89.928 | 89.928 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03266 | 0.03266 | 0.03266 | 0.0 | 0.04 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.090795 | 0.090795 | 0.090795 | 0.0 | 0.10 Other | | 0.01185 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325046.0 ave 325046 max 325046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325046 Ave neighs/atom = 162.52300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.977792278175, Press = -3.69511321153812 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10455.617 -10455.617 -10527.012 -10527.012 276.30541 276.30541 28032.533 28032.533 -294.48791 -294.48791 21000 -10459.742 -10459.742 -10527.111 -10527.111 260.72837 260.72837 28009.914 28009.914 645.57964 645.57964 Loop time of 88.8572 on 1 procs for 1000 steps with 2000 atoms Performance: 0.972 ns/day, 24.683 hours/ns, 11.254 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 | 88.693 | 88.693 | 88.693 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032608 | 0.032608 | 0.032608 | 0.0 | 0.04 Output | 5.6e-05 | 5.6e-05 | 5.6e-05 | 0.0 | 0.00 Modify | 0.11965 | 0.11965 | 0.11965 | 0.0 | 0.13 Other | | 0.01174 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325194.0 ave 325194 max 325194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325194 Ave neighs/atom = 162.59700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.899510551266, Press = -3.10689729503763 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10459.742 -10459.742 -10527.111 -10527.111 260.72837 260.72837 28009.914 28009.914 645.57964 645.57964 22000 -10454.678 -10454.678 -10524.899 -10524.899 271.75965 271.75965 28045.665 28045.665 -1030.9943 -1030.9943 Loop time of 88.0504 on 1 procs for 1000 steps with 2000 atoms Performance: 0.981 ns/day, 24.458 hours/ns, 11.357 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.896 | 87.896 | 87.896 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032732 | 0.032732 | 0.032732 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.10957 | 0.10957 | 0.10957 | 0.0 | 0.12 Other | | 0.01185 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325734.0 ave 325734 max 325734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325734 Ave neighs/atom = 162.86700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.783953731625, Press = -3.24995140660826 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10454.678 -10454.678 -10524.899 -10524.899 271.75965 271.75965 28045.665 28045.665 -1030.9943 -1030.9943 23000 -10458.764 -10458.764 -10528.027 -10528.027 268.05438 268.05438 27999.146 27999.146 1250.894 1250.894 Loop time of 88.6212 on 1 procs for 1000 steps with 2000 atoms Performance: 0.975 ns/day, 24.617 hours/ns, 11.284 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.476 | 88.476 | 88.476 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032969 | 0.032969 | 0.032969 | 0.0 | 0.04 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.10077 | 0.10077 | 0.10077 | 0.0 | 0.11 Other | | 0.01174 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324806.0 ave 324806 max 324806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324806 Ave neighs/atom = 162.40300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.73746920575, Press = -1.78797944844799 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10458.764 -10458.764 -10528.027 -10528.027 268.05438 268.05438 27999.146 27999.146 1250.894 1250.894 24000 -10453.273 -10453.273 -10523.795 -10523.795 272.92872 272.92872 28055.506 28055.506 -1347.674 -1347.674 Loop time of 92.0206 on 1 procs for 1000 steps with 2000 atoms Performance: 0.939 ns/day, 25.561 hours/ns, 10.867 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.795 | 91.795 | 91.795 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093015 | 0.093015 | 0.093015 | 0.0 | 0.10 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.12049 | 0.12049 | 0.12049 | 0.0 | 0.13 Other | | 0.01177 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325940.0 ave 325940 max 325940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325940 Ave neighs/atom = 162.97000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.696635122681, Press = -5.33003156128267 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10453.273 -10453.273 -10523.795 -10523.795 272.92872 272.92872 28055.506 28055.506 -1347.674 -1347.674 25000 -10456.005 -10456.005 -10526.453 -10526.453 272.64121 272.64121 28018.922 28018.922 351.3322 351.3322 Loop time of 86.7853 on 1 procs for 1000 steps with 2000 atoms Performance: 0.996 ns/day, 24.107 hours/ns, 11.523 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.631 | 86.631 | 86.631 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032664 | 0.032664 | 0.032664 | 0.0 | 0.04 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.11028 | 0.11028 | 0.11028 | 0.0 | 0.13 Other | | 0.01165 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324312.0 ave 324312 max 324312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324312 Ave neighs/atom = 162.15600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.755256505095, Press = -0.0107164356997224 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10456.005 -10456.005 -10526.453 -10526.453 272.64121 272.64121 28018.922 28018.922 351.3322 351.3322 26000 -10456.098 -10456.098 -10524.592 -10524.592 265.07833 265.07833 28011.824 28011.824 953.36849 953.36849 Loop time of 84.8028 on 1 procs for 1000 steps with 2000 atoms Performance: 1.019 ns/day, 23.556 hours/ns, 11.792 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.668 | 84.668 | 84.668 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033143 | 0.033143 | 0.033143 | 0.0 | 0.04 Output | 3.94e-05 | 3.94e-05 | 3.94e-05 | 0.0 | 0.00 Modify | 0.090156 | 0.090156 | 0.090156 | 0.0 | 0.11 Other | | 0.01185 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325204.0 ave 325204 max 325204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325204 Ave neighs/atom = 162.60200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.89114913837, Press = -5.20358625151459 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10456.098 -10456.098 -10524.592 -10524.592 265.07833 265.07833 28011.824 28011.824 953.36849 953.36849 27000 -10454.064 -10454.064 -10524.905 -10524.905 274.16163 274.16163 28040.972 28040.972 -658.1075 -658.1075 Loop time of 115.18 on 1 procs for 1000 steps with 2000 atoms Performance: 0.750 ns/day, 31.994 hours/ns, 8.682 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115 | 115 | 115 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053126 | 0.053126 | 0.053126 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.11056 | 0.11056 | 0.11056 | 0.0 | 0.10 Other | | 0.01171 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325400.0 ave 325400 max 325400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325400 Ave neighs/atom = 162.70000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.902744536478, Press = -1.41188971443841 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10454.064 -10454.064 -10524.905 -10524.905 274.16163 274.16163 28040.972 28040.972 -658.1075 -658.1075 28000 -10456.926 -10456.926 -10527.929 -10527.929 274.78959 274.78959 28018.01 28018.01 284.60672 284.60672 Loop time of 115.38 on 1 procs for 1000 steps with 2000 atoms Performance: 0.749 ns/day, 32.050 hours/ns, 8.667 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.22 | 115.22 | 115.22 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033402 | 0.033402 | 0.033402 | 0.0 | 0.03 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.11021 | 0.11021 | 0.11021 | 0.0 | 0.10 Other | | 0.01177 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325110.0 ave 325110 max 325110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325110 Ave neighs/atom = 162.55500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.900652473113, Press = -2.80641717291437 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10456.926 -10456.926 -10527.929 -10527.929 274.78959 274.78959 28018.01 28018.01 284.60672 284.60672 29000 -10455.142 -10455.142 -10525.676 -10525.676 272.97107 272.97107 28041.777 28041.777 -776.57961 -776.57961 Loop time of 114.145 on 1 procs for 1000 steps with 2000 atoms Performance: 0.757 ns/day, 31.707 hours/ns, 8.761 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.84 | 113.84 | 113.84 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092868 | 0.092868 | 0.092868 | 0.0 | 0.08 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.17849 | 0.17849 | 0.17849 | 0.0 | 0.16 Other | | 0.03182 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325666.0 ave 325666 max 325666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325666 Ave neighs/atom = 162.83300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.854230778567, Press = -2.12920227388212 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10455.142 -10455.142 -10525.676 -10525.676 272.97107 272.97107 28041.777 28041.777 -776.57961 -776.57961 30000 -10457.579 -10457.579 -10525.576 -10525.576 263.1561 263.1561 27995.456 27995.456 1748.8256 1748.8256 Loop time of 116.306 on 1 procs for 1000 steps with 2000 atoms Performance: 0.743 ns/day, 32.307 hours/ns, 8.598 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.14 | 116.14 | 116.14 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04297 | 0.04297 | 0.04297 | 0.0 | 0.04 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.11056 | 0.11056 | 0.11056 | 0.0 | 0.10 Other | | 0.01251 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325050.0 ave 325050 max 325050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325050 Ave neighs/atom = 162.52500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.820315723164, Press = -1.99603174957736 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10457.579 -10457.579 -10525.576 -10525.576 263.1561 263.1561 27995.456 27995.456 1748.8256 1748.8256 31000 -10453.89 -10453.89 -10524.797 -10524.797 274.4189 274.4189 28071.204 28071.204 -2302.8127 -2302.8127 Loop time of 116.417 on 1 procs for 1000 steps with 2000 atoms Performance: 0.742 ns/day, 32.338 hours/ns, 8.590 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.22 | 116.22 | 116.22 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073283 | 0.073283 | 0.073283 | 0.0 | 0.06 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.11075 | 0.11075 | 0.11075 | 0.0 | 0.10 Other | | 0.01169 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325552.0 ave 325552 max 325552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325552 Ave neighs/atom = 162.77600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.775934545664, Press = -3.64823767657047 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10453.89 -10453.89 -10524.797 -10524.797 274.4189 274.4189 28071.204 28071.204 -2302.8127 -2302.8127 32000 -10453.05 -10453.05 -10524.325 -10524.325 275.84171 275.84171 28001.397 28001.397 1566.2691 1566.2691 Loop time of 115.597 on 1 procs for 1000 steps with 2000 atoms Performance: 0.747 ns/day, 32.110 hours/ns, 8.651 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.4 | 115.4 | 115.4 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052727 | 0.052727 | 0.052727 | 0.0 | 0.05 Output | 5.4e-05 | 5.4e-05 | 5.4e-05 | 0.0 | 0.00 Modify | 0.13097 | 0.13097 | 0.13097 | 0.0 | 0.11 Other | | 0.01165 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324462.0 ave 324462 max 324462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324462 Ave neighs/atom = 162.23100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.774647370041, Press = -0.0620449978302248 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10453.05 -10453.05 -10524.325 -10524.325 275.84171 275.84171 28001.397 28001.397 1566.2691 1566.2691 33000 -10455.67 -10455.67 -10525.867 -10525.867 271.67056 271.67056 28038.889 28038.889 -598.08464 -598.08464 Loop time of 111.938 on 1 procs for 1000 steps with 2000 atoms Performance: 0.772 ns/day, 31.094 hours/ns, 8.934 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.72 | 111.72 | 111.72 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032813 | 0.032813 | 0.032813 | 0.0 | 0.03 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.17 | 0.17 | 0.17 | 0.0 | 0.15 Other | | 0.01179 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325352.0 ave 325352 max 325352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325352 Ave neighs/atom = 162.67600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.759476586868, Press = -3.67150525768873 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10455.67 -10455.67 -10525.867 -10525.867 271.67056 271.67056 28038.889 28038.889 -598.08464 -598.08464 34000 -10455.79 -10455.79 -10526.301 -10526.301 272.8855 272.8855 28031.672 28031.672 -252.61897 -252.61897 Loop time of 113.707 on 1 procs for 1000 steps with 2000 atoms Performance: 0.760 ns/day, 31.585 hours/ns, 8.795 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.51 | 113.51 | 113.51 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032925 | 0.032925 | 0.032925 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.14957 | 0.14957 | 0.14957 | 0.0 | 0.13 Other | | 0.01188 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324992.0 ave 324992 max 324992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324992 Ave neighs/atom = 162.49600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.740199953822, Press = -0.665945279397653 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10455.79 -10455.79 -10526.301 -10526.301 272.8855 272.8855 28031.672 28031.672 -252.61897 -252.61897 35000 -10457.24 -10457.24 -10526.733 -10526.733 268.94647 268.94647 28019.974 28019.974 297.70372 297.70372 Loop time of 114.566 on 1 procs for 1000 steps with 2000 atoms Performance: 0.754 ns/day, 31.824 hours/ns, 8.729 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.41 | 114.41 | 114.41 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033599 | 0.033599 | 0.033599 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.090789 | 0.090789 | 0.090789 | 0.0 | 0.08 Other | | 0.03193 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325288.0 ave 325288 max 325288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325288 Ave neighs/atom = 162.64400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.671091153532, Press = -2.18341858390975 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10457.24 -10457.24 -10526.733 -10526.733 268.94647 268.94647 28019.974 28019.974 297.70372 297.70372 36000 -10455.908 -10455.908 -10525.992 -10525.992 271.23424 271.23424 28030.368 28030.368 -126.86093 -126.86093 Loop time of 114.47 on 1 procs for 1000 steps with 2000 atoms Performance: 0.755 ns/day, 31.797 hours/ns, 8.736 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.27 | 114.27 | 114.27 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052836 | 0.052836 | 0.052836 | 0.0 | 0.05 Output | 2.23e-05 | 2.23e-05 | 2.23e-05 | 0.0 | 0.00 Modify | 0.14004 | 0.14004 | 0.14004 | 0.0 | 0.12 Other | | 0.01181 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325332.0 ave 325332 max 325332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325332 Ave neighs/atom = 162.66600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.674467507682, Press = -1.66178196912537 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10455.908 -10455.908 -10525.992 -10525.992 271.23424 271.23424 28030.368 28030.368 -126.86093 -126.86093 37000 -10457.629 -10457.629 -10529.406 -10529.406 277.78504 277.78504 28019.644 28019.644 81.416465 81.416465 Loop time of 116.952 on 1 procs for 1000 steps with 2000 atoms Performance: 0.7hours/ns, 8.775 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.73 | 113.73 | 113.73 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073717 | 0.073717 | 0.073717 | 0.0 | 0.06 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.14976 | 0.14976 | 0.14976 | 0.0 | 0.13 Other | | 0.01167 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324666.0 ave 324666 max 324666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324666 Ave neighs/atom = 162.33300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.271365939037, Press = 1.74532360661111 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10445.285 -10445.285 -10521.906 -10521.906 296.53282 296.53282 28055.513 28055.513 -799.58316 -799.58316 38000 -10441.95 -10441.95 -10517.992 -10517.992 294.29251 294.29251 28078.979 28078.979 -1922.2112 -1922.2112 Loop time of 114.09 on 1 procs for 1000 steps with 2000 atoms Performance: 0.757 ns/day, 31.692 hours/ns, 8.765 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.9 | 113.9 | 113.9 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033456 | 0.033456 | 0.033456 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.13978 | 0.13978 | 0.13978 | 0.0 | 0.12 Other | | 0.01167 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324542.0 ave 324542 max 324542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324542 Ave neighs/atom = 162.27100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.271322458947, Press = -1.4644253915875 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10441.95 -10441.95 -10517.992 -10517.992 294.29251 294.29251 28078.979 28078.979 -1922.2112 -1922.2112 39000 -10444.939 -10444.939 -10522.264 -10522.264 299.25381 299.25381 27989.481 27989.481 2656.8651 2656.8651 Loop time of 118.392 on 1 procs for 1000 steps with 2000 atoms Performance: 0.730 ns/day, 32.887 hours/ns, 8.447 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.14 | 118.14 | 118.14 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074087 | 0.074087 | 0.074087 | 0.0 | 0.06 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.16992 | 0.16992 | 0.16992 228 | 0.13228 | 0.0 | 0.11 Other | | 0.01177 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324912.0 ave 324912 max 324912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324912 Ave neighs/atom = 162.45600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.63324460221, Press = -1.44107097088407 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10457.034 -10457.034 -10526.87 -10526.87 270.27545 270.27545 27993.916 27993.916 1749.1239 1749.1239 40000 -10457.121 -10457.121 -10526.512 -10526.512 268.54809 268.54809 28051.959 28051.959 -1535.1096 -1535.1096 Loop time of 106.508 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.586 hours/ns, 9.389 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 | 106.29 | 106.29 | 106.29 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033735 | 0.033735 | 0.033735 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.1738 | 0.1738 | 0.1738 | 0.0 | 0.16 Other | | 0.01183 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325960.0 ave 325960 max 325960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325960 Ave neighs/atom = 162.98000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.573436830187, Press = -2.29452562847393 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10457.121 -10457.121 -10526.512 -10526.512 268.54809 268.54809 28051.959 28051.959 -1535.1096 -1535.1096 41000 -10453.981 -10453.981 -10525.192 -10525.192 275.59371 275.59371 28003.484 28003.484 1418.0529 1418.0529 Loop time of 103.799 on 1 procs for 1000 steps with 2000 atoms Performance: 0.832 ns/day, 28.833 hours/ns, 9.634 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.62 | 103.62 | 103.62 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032923 | 0.032923 | 0.032923 | 0.0 | 0.03 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.11577 | 0.11577 | 0.11577 | 0.0 | 0.11 Other | | 0.03183 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325114.0 ave 325114 max 325114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325114 Ave neighs/atom = 162.55700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.595684900536, Press = -0.544500700324251 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10453.981 -10453.981 -10525.192 -10525.192 275.59371 275.59371 28003.484 28003.484 1418.0529 1418.0529 42000 -10455.507 -10455.507 -10526.433 -10526.433 274.48831 274.48831 28046.807 28046.807 -1058.093 -1058.093 Loop time of 104.825 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.118 hours/ns, 9.540 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.67 | 104.67 | 104.67 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052682 | 0.052682 | 0.052682 | 0.0 | 0.05 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.089598 | 0.089598 | 0.089598 | 0.0 | 0.09 Other | | 0.01174 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325572.0 ave 325572 max 325572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325572 Ave neighs/atom = 162.78600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.609633225641, Press = -3.49337739061507 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10455.507 -10455.507 -10526.433 -10526.433 274.48831 274.48831 28046.807 28046.807 -1058.093 -1058.093 43000 -10452.566 -10452.566 -10523.697 -10523.697 275.28761 275.28761 28031.743 28031.743 -1.0143347 -1.0143347 Loop time of 95.8489 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.625 hours/ns, 10.433 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.7 | 95.7 | 95.7 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034383 | 0.034383 | 0.034383 | 0.0 | 0.04 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.10226 | 0.10226 | 0.10226 | 0.0 | 0.11 Other | | 0.01184 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325128.0 ave 325128 max 325128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325128 Ave neighs/atom = 162.56400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.706438974226, Press = 0.485227780789035 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10452.566 -10452.566 -10523.697 -10523.697 275.28761 275.28761 28031.743 28031.743 -1.0143347 -1.0143347 44000 -10456.59 -10456.59 -10525.207 -10525.207 265.55513 265.55513 28006.367 28006.367 1146.0106 1146.0106 Loop time of 98.5339 on 1 procs for 1000 steps with 2000 atoms Performance: 0.877 ns/day, 27.371 hours/ns, 10.149 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.372 | 98.372 | 98.372 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052935 | 0.052935 | 0.052935 | 0.0 | 0.05 Output | 6.54e-05 | 6.54e-05 | 6.54e-05 | 0.0 | 0.00 Modify | 0.093338 | 0.093338 | 0.093338 | 0.0 | 0.09 Other | | 0.0151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325110.0 ave 325110 max 325110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325110 Ave neighs/atom = 162.55500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.746055998421, Press = -2.38002371983986 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10456.59 -10456.59 -10525.207 -10525.207 265.55513 265.55513 28006.367 28006.367 1146.0106 1146.0106 45000 -10458.245 -10458.245 -10527.877 -10527.877 269.48164 269.48164 28035.356 28035.356 -664.63933 -664.63933 Loop time of 100.188 on 1 procs for 1000 steps with 2000 atoms Performance: 0.862 ns/day, 27.830 hours/ns, 9.981 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.03 | 100.03 | 100.03 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032789 | 0.032789 | 0.032789 | 0.0 | 0.03 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.11026 | 0.11026 | 0.11026 | 0.0 | 0.11 Other | | 0.01176 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325610.0 ave 325610 max 325610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325610 Ave neighs/atom = 162.80500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.762579316451, Press = -1.23004168867641 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10458.245 -10458.245 -10527.877 -10527.877 269.48164 269.48164 28035.356 28035.356 -664.63933 -664.63933 46000 -10454.726 -10454.726 -10526.529 -10526.529 277.88525 277.88525 28016.947 28016.947 381.70224 381.70224 Loop time of 97.0268 on 1 procs for 1000 steps with 2000 atoms Performance: 0.890 ns/day, 26.952 hours/ns, 10.306 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.891 | 96.891 | 96.891 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033131 | 0.033131 | 0.033131 | 0.0 | 0.03 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.090632 | 0.090632 | 0.090632 | 0.0 | 0.09 Other | | 0.01194 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325528.0 ave 325528 max 325528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325528 Ave neighs/atom = 162.76400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.713273130353, Press = -1.36367298193356 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10454.726 -10454.726 -10526.529 -10526.529 277.88525 277.88525 28016.947 28016.947 381.70224 381.70224 47000 -10459.592 -10459.592 -10528.679 -10528.679 267.37452 267.37452 28043.73 28043.73 -1209.378 -1209.378 Loop time of 90.898 on 1 procs for 1000 steps with 2000 atoms Performance: 0.951 ns/day, 25.249 hours/ns, 11.001 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.723 | 90.723 | 90.723 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032741 | 0.032741 | 0.032741 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.13025 | 0.13025 | 0.13025 | 0.0 | 0.14 Other | | 0.0117 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325400.0 ave 325400 max 325400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325400 Ave neighs/atom = 162.70000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.711454185925, Press = -1.78079509010454 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10459.592 -10459.592 -10528.679 -10528.679 267.37452 267.37452 28043.73 28043.73 -1209.378 -1209.378 48000 -10453.273 -10453.273 -10524.356 -10524.356 275.09523 275.09523 27999.114 27999.114 1639.0738 1639.0738 Loop time of 91.5695 on 1 procs for 1000 steps with 2000 atoms Performance: 0.944 ns/day, 25.436 hours/ns, 10.921 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.411 | 91.411 | 91.411 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033375 | 0.033375 | 0.033375 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.11272 | 0.11272 | 0.11272 | 0.0 | 0.12 Other | | 0.01204 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325462.0 ave 325462 max 325462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325462 Ave neighs/atom = 162.73100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.673684687286, Press = -0.508949479965311 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10453.273 -10453.273 -10524.356 -10524.356 275.09523 275.09523 27999.114 27999.114 1639.0738 1639.0738 49000 -10456.937 -10456.937 -10526.839 -10526.839 270.52895 270.52895 28042.857 28042.857 -976.60523 -976.60523 Loop time of 89.1934 on 1 procs for 1000 steps with 2000 atoms Performance: 0.969 ns/day, 24.776 hours/ns, 11.212 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.014 | 89.014 | 89.014 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037246 | 0.037246 | 0.037246 | 0.0 | 0.04 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.12992 | 0.12992 | 0.12992 | 0.0 | 0.15 Other | | 0.01184 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325322.0 ave 325322 max 325322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325322 Ave neighs/atom = 162.66100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.688382579765, Press = -2.64105769539216 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10456.937 -10456.937 -10526.839 -10526.839 270.52895 270.52895 28042.857 28042.857 -976.60523 -976.60523 50000 -10454.125 -10454.125 -10524.37 -10524.37 271.85614 271.85614 28027.586 28027.586 180.1875 180.1875 Loop time of 91.0492 on 1 procs for 1000 steps with 2000 atoms Performance: 0.949 ns/day, 25.291 hours/ns, 10.983 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.912 | 90.912 | 90.912 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033467 | 0.033467 | 0.033467 | 0.0 | 0.04 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.091724 | 0.091724 | 0.091724 | 0.0 | 0.10 Other | | 0.01213 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325178.0 ave 325178 max 325178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325178 Ave neighs/atom = 162.58900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.75189889326, Press = -0.2154961662034 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10454.125 -10454.125 -10524.37 -10524.37 271.85614 271.85614 28027.586 28027.586 180.1875 180.1875 51000 -10457.075 -10457.075 -10527.134 -10527.134 271.13774 271.13774 28021.367 28021.367 136.6936 136.6936 Loop time of 89.3902 on 1 procs for 1000 steps with 2000 atoms Performance: 0.967 ns/day, 24.831 hours/ns, 11.187 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.254 | 89.254 | 89.254 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033013 | 0.033013 | 0.033013 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.09109 | 0.09109 | 0.09109 | 0.0 | 0.10 Other | | 0.01174 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325172.0 ave 325172 max 325172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325172 Ave neighs/atom = 162.58600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.755900121584, Press = -1.78620513790764 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10457.075 -10457.075 -10527.134 -10527.134 271.13774 271.13774 28021.367 28021.367 136.6936 136.6936 52000 -10454.552 -10454.552 -10524.071 -10524.071 269.04477 269.04477 28028.103 28028.103 22.484486 22.484486 Loop time of 89.5702 on 1 procs for 1000 steps with 2000 atoms Performance: 0.965 ns/day, 24.881 hours/ns, 11.164 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.415 | 89.415 | 89.415 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05289 | 0.05289 | 0.05289 | 0.0 | 0.06 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.090267 | 0.090267 | 0.090267 | 0.0 | 0.10 Other | | 0.01179 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325620.0 ave 325620 max 325620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325620 Ave neighs/atom = 162.81000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.748196175643, Press = -1.2222020124213 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10454.552 -10454.552 -10524.071 -10524.071 269.04477 269.04477 28028.103 28028.103 22.484486 22.484486 53000 -10452.281 -10452.281 -10523.803 -10523.803 276.79612 276.79612 28028.248 28028.248 127.93083 127.93083 Loop time of 86.856 on 1 procs for 1000 steps with 2000 atoms Performance: 0.995 ns/day, 24.127 hours/ns, 11.513 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.698 | 86.698 | 86.698 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055524 | 0.055524 | 0.055524 | 0.0 | 0.06 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.091187 | 0.091187 | 0.091187 | 0.0 | 0.10 Other | | 0.01173 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325086.0 ave 325086 max 325086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325086 Ave neighs/atom = 162.54300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.739363136382, Press = -1.34477909117011 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10452.281 -10452.281 -10523.803 -10523.803 276.79612 276.79612 28028.248 28028.248 127.93083 127.93083 54000 -10458.547 -10458.547 -10526.867 -10526.867 264.40522 264.40522 28023.914 28023.914 -59.1544 -59.1544 Loop time of 82.6457 on 1 procs for 1000 steps with 2000 atoms Performance: 1.045 ns/day, 22.957 hours/ns, 12.100 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.511 | 82.511 | 82.511 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033014 | 0.033014 | 0.033014 | 0.0 | 0.04 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.089953 | 0.089953 | 0.089953 | 0.0 | 0.11 Other | | 0.01174 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325028.0 ave 325028 max 325028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325028 Ave neighs/atom = 162.51400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.740115564742, Press = -1.26770367789112 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10458.547 -10458.547 -10526.867 -10526.867 264.40522 264.40522 28023.914 28023.914 -59.1544 -59.1544 55000 -10454.941 -10454.941 -10525.691 -10525.691 273.80783 273.80783 28029.89 28029.89 -120.48398 -120.48398 Loop time of 82.9022 on 1 procs for 1000 steps with 2000 atoms Performance: 1.042 ns/day, 23.028 hours/ns, 12.062 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.763 | 82.763 | 82.763 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036442 | 0.036442 | 0.036442 | 0.0 | 0.04 Output | 4.03e-05 | 4.03e-05 | 4.03e-05 | 0.0 | 0.00 Modify | 0.090519 | 0.090519 | 0.090519 | 0.0 | 0.11 Other | | 0.01196 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325476.0 ave 325476 max 325476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325476 Ave neighs/atom = 162.73800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.713564621873, Press = -1.28845945610421 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10454.941 -10454.941 -10525.691 -10525.691 273.80783 273.80783 28029.89 28029.89 -120.48398 -120.48398 56000 -10457.67 -10457.67 -10527.746 -10527.746 271.20201 271.20201 28018.499 28018.499 251.4608 251.4608 Loop time of 82.5351 on 1 procs for 1000 steps with 2000 atoms Performance: 1.047 ns/day, 22.926 hours/ns, 12.116 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.381 | 82.381 | 82.381 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032754 | 0.032754 | 0.032754 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.089938 | 0.089938 | 0.089938 | 0.0 | 0.11 Other | | 0.03188 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325294.0 ave 325294 max 325294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325294 Ave neighs/atom = 162.64700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.703675588657, Press = -1.43810484239247 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10457.67 -10457.67 -10527.746 -10527.746 271.20201 271.20201 28018.499 28018.499 251.4608 251.4608 57000 -10454.598 -10454.598 -10527.334 -10527.334 281.49792 281.49792 28040.928 28040.928 -760.68684 -760.68684 Loop time of 81.5434 on 1 procs for 1000 steps with 2000 atoms Performance: 1.060 ns/day, 22.651 hours/ns, 12.263 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.409 | 81.409 | 81.409 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033039 | 0.033039 | 0.033039 | 0.0 | 0.04 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.08991 | 0.08991 | 0.08991 | 0.0 | 0.11 Other | | 0.0117 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325572.0 ave 325572 max 325572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325572 Ave neighs/atom = 162.78600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.678906974134, Press = -1.03866253197737 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10454.598 -10454.598 -10527.334 -10527.334 281.49792 281.49792 28040.928 28040.928 -760.68684 -760.68684 58000 -10458.509 -10458.509 -10527.625 -10527.625 267.48388 267.48388 27991.675 27991.675 1906.7169 1906.7169 Loop time of 82.0785 on 1 procs for 1000 steps with 2000 atoms Performance: 1.053 ns/day, 22.800 hours/ns, 12.183 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.937 | 81.937 | 81.937 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034616 | 0.034616 | 0.034616 | 0.0 | 0.04 Output | 4.86e-05 | 4.86e-05 | 4.86e-05 | 0.0 | 0.00 Modify | 0.095178 | 0.095178 | 0.095178 | 0.0 | 0.12 Other | | 0.01201 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325250.0 ave 325250 max 325250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325250 Ave neighs/atom = 162.62500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.680326719097, Press = -1.66852127378286 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10458.509 -10458.509 -10527.625 -10527.625 267.48388 267.48388 27991.675 27991.675 1906.7169 1906.7169 59000 -10454.783 -10454.783 -10525.555 -10525.555 273.89561 273.89561 28064.979 28064.979 -2049.5133 -2049.5133 Loop time of 82.3276 on 1 procs for 1000 steps with 2000 atoms Performance: 1.049 ns/day, 22.869 hours/ns, 12.147 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.192 | 82.192 | 82.192 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032802 | 0.032802 | 0.032802 | 0.0 | 0.04 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.091238 | 0.091238 | 0.091238 | 0.0 | 0.11 Other | | 0.01192 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326076.0 ave 326076 max 326076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326076 Ave neighs/atom = 163.03800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.654093098152, Press = -1.45168027177852 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10454.783 -10454.783 -10525.555 -10525.555 273.89561 273.89561 28064.979 28064.979 -2049.5133 -2049.5133 60000 -10457.228 -10457.228 -10526.411 -10526.411 267.74631 267.74631 27983.444 27983.444 2268.3853 2268.3853 Loop time of 81.8794 on 1 procs for 1000 steps with 2000 atoms Performance: 1.055 ns/day, 22.744 hours/ns, 12.213 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.744 | 81.744 | 81.744 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032684 | 0.032684 | 0.032684 | 0.0 | 0.04 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.090986 | 0.090986 | 0.090986 | 0.0 | 0.11 Other | | 0.01189 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324792.0 ave 324792 max 324792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324792 Ave neighs/atom = 162.39600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.671409344317, Press = -0.567289883733493 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10457.228 -10457.228 -10526.411 -10526.411 267.74631 267.74631 27983.444 27983.444 2268.3853 2268.3853 61000 -10453.718 -10453.718 -10524.643 -10524.643 274.48953 274.48953 28055.975 28055.975 -1394.1861 -1394.1861 Loop time of 84.4372 on 1 procs for 1000 steps with 2000 atoms Performance: 1.023 ns/day, 23.455 hours/ns, 11.843 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.278 | 84.278 | 84.278 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032955 | 0.032955 | 0.032955 | 0.0 | 0.04 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.093853 | 0.093853 | 0.093853 | 0.0 | 0.11 Other | | 0.03184 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326230.0 ave 326230 max 326230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326230 Ave neighs/atom = 163.11500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.679306310303, Press = -2.13452007253246 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10453.718 -10453.718 -10524.643 -10524.643 274.48953 274.48953 28055.975 28055.975 -1394.1861 -1394.1861 62000 -10456.735 -10456.735 -10527.936 -10527.936 275.55868 275.55868 28016.343 28016.343 341.90208 341.90208 Loop time of 83.0664 on 1 procs for 1000 steps with 2000 atoms Performance: 1.040 ns/day, 23.074 hours/ns, 12.039 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.929 | 82.929 | 82.929 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032882 | 0.032882 | 0.032882 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.092269 | 0.092269 | 0.092269 | 0.0 | 0.11 Other | | 0.01178 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324832.0 ave 324832 max 324832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324832 Ave neighs/atom = 162.41600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.679083699519, Press = -0.723958106792159 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10456.735 -10456.735 -10527.936 -10527.936 275.55868 275.55868 28016.343 28016.343 341.90208 341.90208 63000 -10453.389 -10453.389 -10524.351 -10524.351 274.62891 274.62891 28029.174 28029.174 112.30267 112.30267 Loop time of 82.7628 on 1 procs for 1000 steps with 2000 atoms Performance: 1.044 ns/day, 22.990 hours/ns, 12.083 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.618 | 82.618 | 82.618 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042457 | 0.042457 | 0.042457 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.090348 | 0.090348 | 0.090348 | 0.0 | 0.11 Other | | 0.01165 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325744.0 ave 325744 max 325744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325744 Ave neighs/atom = 162.87200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.695546140013, Press = -1.40396210823568 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10453.389 -10453.389 -10524.351 -10524.351 274.62891 274.62891 28029.174 28029.174 112.30267 112.30267 64000 -10456.03 -10456.03 -10526.167 -10526.167 271.43516 271.43516 28032.221 28032.221 -380.12032 -380.12032 Loop time of 81.5584 on 1 procs for 1000 steps with 2000 atoms Performance: 1.059 ns/day, 22.655 hours/ns, 12.261 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.402 | 81.402 | 81.402 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032829 | 0.032829 | 0.032829 | 0.0 | 0.04 Output | 2.63e-05 | 2.63e-05 | 2.63e-05 | 0.0 | 0.00 Modify | 0.11146 | 0.11146 | 0.11146 | 0.0 | 0.14 Other | | 0.01179 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325364.0 ave 325364 max 325364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325364 Ave neighs/atom = 162.68200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.752593441297, Press = -1.10463958161915 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10456.03 -10456.03 -10526.167 -10526.167 271.43516 271.43516 28032.221 28032.221 -380.12032 -380.12032 65000 -10455.6 -10455.6 -10526.138 -10526.138 272.98821 272.98821 27994.292 27994.292 1746.563 1746.563 Loop time of 82.2137 on 1 procs for 1000 steps with 2000 atoms Performance: 1.051 ns/day, 22.837 hours/ns, 12.163 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.078 | 82.078 | 82.078 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033182 | 0.033182 | 0.033182 | 0.0 | 0.04 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.090291 | 0.090291 | 0.090291 | 0.0 | 0.11 Other | | 0.01188 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325294.0 ave 325294 max 325294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325294 Ave neighs/atom = 162.64700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.770030320909, Press = -1.40906382013553 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10455.6 -10455.6 -10526.138 -10526.138 272.98821 272.98821 27994.292 27994.292 1746.563 1746.563 66000 -10454.815 -10454.815 -10526.423 -10526.423 277.13387 277.13387 28085.424 28085.424 -3213.9247 -3213.9247 Loop time of 84.7599 on 1 procs for 1000 steps with 2000 atoms Performance: 1.019 ns/day, 23.544 hours/ns, 11.798 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.624 | 84.624 | 84.624 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033017 | 0.033017 | 0.033017 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.090766 | 0.090766 | 0.090766 | 0.0 | 0.11 Other | | 0.01182 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325716.0 ave 325716 max 325716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325716 Ave neighs/atom = 162.85800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.782452927974, Press = -1.00254823363199 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10454.815 -10454.815 -10526.423 -10526.423 277.13387 277.13387 28085.424 28085.424 -3213.9247 -3213.9247 67000 -10457.027 -10457.027 -10526.445 -10526.445 268.65506 268.65506 27982.623 27982.623 2222.2519 2222.2519 Loop time of 82.7527 on 1 procs for 1000 steps with 2000 atoms Performance: 1.044 ns/day, 22.987 hours/ns, 12.084 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.618 | 82.618 | 82.618 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032779 | 0.032779 | 0.032779 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.09007 | 0.09007 | 0.09007 | 0.0 | 0.11 Other | | 0.01165 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324586.0 ave 324586 max 324586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324586 Ave neighs/atom = 162.29300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.776484848513, Press = -0.838415999225743 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10457.027 -10457.027 -10526.445 -10526.445 268.65506 268.65506 27982.623 27982.623 2222.2519 2222.2519 68000 -10451.586 -10451.586 -10524.133 -10524.133 280.76655 280.76655 28047.288 28047.288 -1092.2182 -1092.2182 Loop time of 82.2074 on 1 procs for 1000 steps with 2000 atoms Performance: 1.051 ns/day, 22.835 hours/ns, 12.164 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.072 | 82.072 | 82.072 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032962 | 0.032962 | 0.032962 | 0.0 | 0.04 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.090961 | 0.090961 | 0.090961 | 0.0 | 0.11 Other | | 0.01182 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326082.0 ave 326082 max 326082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326082 Ave neighs/atom = 163.04100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.795723849651, Press = -1.52359452582701 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10451.586 -10451.586 -10524.133 -10524.133 280.76655 280.76655 28047.288 28047.288 -1092.2182 -1092.2182 69000 -10456.968 -10456.968 -10525.172 -10525.172 263.95597 263.95597 28010.642 28010.642 872.97048 872.97048 Loop time of 83.1814 on 1 procs for 1000 steps with 2000 atoms Performance: 1.039 ns/day, 23.106 hours/ns, 12.022 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.026 | 83.026 | 83.026 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033077 | 0.033077 | 0.033077 | 0.0 | 0.04 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.090743 | 0.090743 | 0.090743 | 0.0 | 0.11 Other | | 0.03177 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324812.0 ave 324812 max 324812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324812 Ave neighs/atom = 162.40600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.82905823932, Press = -0.654863636558882 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10456.968 -10456.968 -10525.172 -10525.172 263.95597 263.95597 28010.642 28010.642 872.97048 872.97048 70000 -10451.606 -10451.606 -10524.837 -10524.837 283.41046 283.41046 28035.794 28035.794 -360.94714 -360.94714 Loop time of 83.9556 on 1 procs for 1000 steps with 2000 atoms Performance: 1.029 ns/day, 23.321 hours/ns, 11.911 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.821 | 83.821 | 83.821 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032883 | 0.032883 | 0.032883 | 0.0 | 0.04 Output | 2.06e-05 | 2.06e-05 | 2.06e-05 | 0.0 | 0.00 Modify | 0.089981 | 0.089981 | 0.089981 | 0.0 | 0.11 Other | | 0.0117 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325362.0 ave 325362 max 325362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325362 Ave neighs/atom = 162.68100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.857931221389, Press = -1.33742456909693 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -10451.606 -10451.606 -10524.837 -10524.837 283.41046 283.41046 28035.794 28035.794 -360.94714 -360.94714 71000 -10456.947 -10456.947 -10528.897 -10528.897 278.45735 278.45735 28024.961 28024.961 -271.94072 -271.94072 Loop time of 82.7252 on 1 procs for 1000 steps with 2000 atoms Performance: 1.044 ns/day, 22.979 hours/ns, 12.088 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.579 | 82.579 | 82.579 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033104 | 0.033104 | 0.033104 | 0.0 | 0.04 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.10117 | 0.10117 | 0.10117 | 0.0 | 0.12 Other | | 0.01176 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324736.0 ave 324736 max 324736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324736 Ave neighs/atom = 162.36800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.898745569432, Press = -1.06481550886771 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -10456.947 -10456.947 -10528.897 -10528.897 278.45735 278.45735 28024.961 28024.961 -271.94072 -271.94072 72000 -10454.214 -10454.214 -10524.287 -10524.287 271.18704 271.18704 28024.915 28024.915 170.45744 170.45744 Loop time of 82.4727 on 1 procs for 1000 steps with 2000 atoms Performance: 1.048 ns/day, 22.909 hours/ns, 12.125 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.313 | 82.313 | 82.313 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038866 | 0.038866 | 0.038866 | 0.0 | 0.05 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.10956 | 0.10956 | 0.10956 | 0.0 | 0.13 Other | | 0.01177 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325684.0 ave 325684 max 325684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325684 Ave neighs/atom = 162.84200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.916660229349, Press = -1.19721112156489 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -10454.214 -10454.214 -10524.287 -10524.287 271.18704 271.18704 28024.915 28024.915 170.45744 170.45744 73000 -10458.617 -10458.617 -10527.403 -10527.403 266.211 266.211 28031.161 28031.161 -480.98595 -480.98595 Loop time of 82.2565 on 1 procs for 1000 steps with 2000 atoms Performance: 1.050 ns/day, 22.849 hours/ns, 12.157 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.102 | 82.102 | 82.102 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032931 | 0.032931 | 0.032931 | 0.0 | 0.04 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.11017 | 0.11017 | 0.11017 | 0.0 | 0.13 Other | | 0.01173 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325134.0 ave 325134 max 325134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325134 Ave neighs/atom = 162.56700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.911168368917, Press = -0.917789977395182 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -10458.617 -10458.617 -10527.403 -10527.403 266.211 266.211 28031.161 28031.161 -480.98595 -480.98595 74000 -10454.335 -10454.335 -10526.083 -10526.083 277.66968 277.66968 28002.196 28002.196 1331.3559 1331.3559 Loop time of 81.6288 on 1 procs for 1000 steps with 2000 atoms Performance: 1.058 ns/day, 22.675 hours/ns, 12.251 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.474 | 81.474 | 81.474 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032853 | 0.032853 | 0.032853 | 0.0 | 0.04 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.11065 | 0.11065 | 0.11065 | 0.0 | 0.14 Other | | 0.01171 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325472.0 ave 325472 max 325472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325472 Ave neighs/atom = 162.73600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.891703444619, Press = -1.37214113244614 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -10454.335 -10454.335 -10526.083 -10526.083 277.66968 277.66968 28002.196 28002.196 1331.3559 1331.3559 75000 -10452.933 -10452.933 -10524.169 -10524.169 275.68936 275.68936 28070.617 28070.617 -2197.5977 -2197.5977 Loop time of 84.0822 on 1 procs for 1000 steps with 2000 atoms Performance: 1.028 ns/day, 23.356 hours/ns, 11.893 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.925 | 83.925 | 83.925 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052983 | 0.052983 | 0.052983 | 0.0 | 0.06 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.092038 | 0.092038 | 0.092038 | 0.0 | 0.11 Other | | 0.01178 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325692.0 ave 325692 max 325692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325692 Ave neighs/atom = 162.84600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.899171137332, Press = -0.893710588994076 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -10452.933 -10452.933 -10524.169 -10524.169 275.68936 275.68936 28070.617 28070.617 -2197.5977 -2197.5977 76000 -10456.47 -10456.47 -10526.054 -10526.054 269.2984 269.2984 27980.092 27980.092 2519.3322 2519.3322 Loop time of 83.7776 on 1 procs for 1000 steps with 2000 atoms Performance: 1.031 ns/day, 23.272 hours/ns, 11.936 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.637 | 83.637 | 83.637 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033384 | 0.033384 | 0.033384 | 0.0 | 0.04 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.091013 | 0.091013 | 0.091013 | 0.0 | 0.11 Other | | 0.01576 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324574.0 ave 324574 max 324574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324574 Ave neighs/atom = 162.28700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.940520889448, Press = -0.892483410688392 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -10456.47 -10456.47 -10526.054 -10526.054 269.2984 269.2984 27980.092 27980.092 2519.3322 2519.3322 77000 -10453.056 -10453.056 -10524.313 -10524.313 275.77346 275.77346 28068.438 28068.438 -2029.8546 -2029.8546 Loop time of 85.4032 on 1 procs for 1000 steps with 2000 atoms Performance: 1.012 ns/day, 23.723 hours/ns, 11.709 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.267 | 85.267 | 85.267 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032991 | 0.032991 | 0.032991 | 0.0 | 0.04 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.091366 | 0.091366 | 0.091366 | 0.0 | 0.11 Other | | 0.01185 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325782.0 ave 325782 max 325782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325782 Ave neighs/atom = 162.89100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.960398223592, Press = -1.32708874468364 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -10453.056 -10453.056 -10524.313 -10524.313 275.77346 275.77346 28068.438 28068.438 -2029.8546 -2029.8546 78000 -10456.593 -10456.593 -10525.334 -10525.334 266.03396 266.03396 28009.85 28009.85 873.34015 873.34015 Loop time of 83.4808 on 1 procs for 1000 steps with 2000 atoms Performance: 1.035 ns/day, 23.189 hours/ns, 11.979 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 | 83.345 | 83.345 | 83.345 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032921 | 0.032921 | 0.032921 | 0.0 | 0.04 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.09066 | 0.09066 | 0.09066 | 0.0 | 0.11 Other | | 0.01174 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324350.0 ave 324350 max 324350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324350 Ave neighs/atom = 162.17500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.9387638086, Press = -0.761617219750909 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -10456.593 -10456.593 -10525.334 -10525.334 266.03396 266.03396 28009.85 28009.85 873.34015 873.34015 79000 -10455.162 -10455.162 -10525.405 -10525.405 271.84912 271.84912 28032.219 28032.219 -350.28231 -350.28231 Loop time of 83.2488 on 1 procs for 1000 steps with 2000 atoms Performance: 1.038 ns/day, 23.125 hours/ns, 12.012 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.113 | 83.113 | 83.113 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032999 | 0.032999 | 0.032999 | 0.0 | 0.04 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.090799 | 0.090799 | 0.090799 | 0.0 | 0.11 Other | | 0.01182 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325312.0 ave 325312 max 325312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325312 Ave neighs/atom = 162.65600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.92344140597, Press = -1.21855618194356 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -10455.162 -10455.162 -10525.405 -10525.405 271.84912 271.84912 28032.219 28032.219 -350.28231 -350.28231 80000 -10457.32 -10457.32 -10527.565 -10527.565 271.85245 271.85245 28033.537 28033.537 -590.06046 -590.06046 Loop time of 81.7292 on 1 procs for 1000 steps with 2000 atoms Performance: 1.057 ns/day, 22.703 hours/ns, 12.236 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.592 | 81.592 | 81.592 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033064 | 0.033064 | 0.033064 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.09248 | 0.09248 | 0.09248 | 0.0 | 0.11 Other | | 0.01191 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324966.0 ave 324966 max 324966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324966 Ave neighs/atom = 162.48300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.906800941044, Press = -0.882597567908396 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -10457.32 -10457.32 -10527.565 -10527.565 271.85245 271.85245 28033.537 28033.537 -590.06046 -590.06046 81000 -10454.151 -10454.151 -10525.019 -10525.019 274.26929 274.26929 28007.991 28007.991 1076.9846 1076.9846 Loop time of 77.4609 on 1 procs for 1000 steps with 2000 atoms Performance: 1.115 ns/day, 21.517 hours/ns, 12.910 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.321 | 77.321 | 77.321 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037821 | 0.037821 | 0.037821 | 0.0 | 0.05 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.090274 | 0.090274 | 0.090274 | 0.0 | 0.12 Other | | 0.01177 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325354.0 ave 325354 max 325354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325354 Ave neighs/atom = 162.67700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.910664475782, Press = -1.26545861815031 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -10454.151 -10454.151 -10525.019 -10525.019 274.26929 274.26929 28007.991 28007.991 1076.9846 1076.9846 82000 -10456.511 -10456.511 -10525.968 -10525.968 268.80593 268.80593 28057.743 28057.743 -1717.1296 -1717.1296 Loop time of 77.0496 on 1 procs for 1000 steps with 2000 atoms Performance: 1.121 ns/day, 21.403 hours/ns, 12.979 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 | 76.915 | 76.915 | 76.915 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032845 | 0.032845 | 0.032845 | 0.0 | 0.04 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.089905 | 0.089905 | 0.089905 | 0.0 | 0.12 Other | | 0.01174 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325456.0 ave 325456 max 325456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325456 Ave neighs/atom = 162.72800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.928406140377, Press = -0.885517746099755 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -10456.511 -10456.511 -10525.968 -10525.968 268.80593 268.80593 28057.743 28057.743 -1717.1296 -1717.1296 83000 -10451.159 -10451.159 -10523.518 -10523.518 280.03682 280.03682 27996.805 27996.805 2047.8603 2047.8603 Loop time of 76.359 on 1 procs for 1000 steps with 2000 atoms Performance: 1.131 ns/day, 21.211 hours/ns, 13.096 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 | 76.225 | 76.225 | 76.225 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032483 | 0.032483 | 0.032483 | 0.0 | 0.04 Output | 4.85e-05 | 4.85e-05 | 4.85e-05 | 0.0 | 0.00 Modify | 0.089549 | 0.089549 | 0.089549 | 0.0 | 0.12 Other | | 0.01161 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324912.0 ave 324912 max 324912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324912 Ave neighs/atom = 162.45600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.954814011591, Press = -0.944280183141491 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -10451.159 -10451.159 -10523.518 -10523.518 280.03682 280.03682 27996.805 27996.805 2047.8603 2047.8603 84000 -10456.268 -10456.268 -10525.864 -10525.864 269.34502 269.34502 28060.907 28060.907 -1796.6499 -1796.6499 Loop time of 76.8116 on 1 procs for 1000 steps with 2000 atoms Performance: 1.125 ns/day, 21.337 hours/ns, 13.019 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.678 | 76.678 | 76.678 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03265 | 0.03265 | 0.03265 | 0.0 | 0.04 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.089575 | 0.089575 | 0.089575 | 0.0 | 0.12 Other | | 0.01174 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325448.0 ave 325448 max 325448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325448 Ave neighs/atom = 162.72400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.976827983221, Press = -1.4199763328214 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -10456.268 -10456.268 -10525.864 -10525.864 269.34502 269.34502 28060.907 28060.907 -1796.6499 -1796.6499 85000 -10457.575 -10457.575 -10527.537 -10527.537 270.76092 270.76092 27993.127 27993.127 1678.0971 1678.0971 Loop time of 76.7299 on 1 procs for 1000 steps with 2000 atoms Performance: 1.126 ns/day, 21.314 hours/ns, 13.033 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 | 76.596 | 76.596 | 76.596 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032604 | 0.032604 | 0.032604 | 0.0 | 0.04 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.089263 | 0.089263 | 0.089263 | 0.0 | 0.12 Other | | 0.01168 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325008.0 ave 325008 max 325008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325008 Ave neighs/atom = 162.50400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.993814403015, Press = -0.280302658024869 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -10457.575 -10457.575 -10527.537 -10527.537 270.76092 270.76092 27993.127 27993.127 1678.0971 1678.0971 86000 -10453.946 -10453.946 -10525.092 -10525.092 275.34205 275.34205 28041.46 28041.46 -631.01906 -631.01906 Loop time of 77.3278 on 1 procs for 1000 steps with 2000 atoms Performance: 1.117 ns/day, 21.480 hours/ns, 12.932 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.193 | 77.193 | 77.193 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032885 | 0.032885 | 0.032885 | 0.0 | 0.04 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.089908 | 0.089908 | 0.089908 | 0.0 | 0.12 Other | | 0.01169 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325892.0 ave 325892 max 325892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325892 Ave neighs/atom = 162.94600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.997841468629, Press = -1.69654867031983 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -10453.946 -10453.946 -10525.092 -10525.092 275.34205 275.34205 28041.46 28041.46 -631.01906 -631.01906 87000 -10458.957 -10458.957 -10526.932 -10526.932 263.07106 263.07106 28026.742 28026.742 -217.61385 -217.61385 Loop time of 76.764 on 1 procs for 1000 steps with 2000 atoms Performance: 1.126 ns/day, 21.323 hours/ns, 13.027 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 | 76.629 | 76.629 | 76.629 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032836 | 0.032836 | 0.032836 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.090033 | 0.090033 | 0.090033 | 0.0 | 0.12 Other | | 0.01173 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324908.0 ave 324908 max 324908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324908 Ave neighs/atom = 162.45400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.977358054063, Press = -0.516219674608844 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -10458.957 -10458.957 -10526.932 -10526.932 263.07106 263.07106 28026.742 28026.742 -217.61385 -217.61385 88000 -10453.996 -10453.996 -10526.795 -10526.795 281.73874 281.73874 28021.178 28021.178 361.26647 361.26647 Loop time of 76.9356 on 1 procs for 1000 steps with 2000 atoms Performance: 1.123 ns/day, 21.371 hours/ns, 12.998 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.802 | 76.802 | 76.802 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032442 | 0.032442 | 0.032442 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.089636 | 0.089636 | 0.089636 | 0.0 | 0.12 Other | | 0.01175 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325418.0 ave 325418 max 325418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325418 Ave neighs/atom = 162.70900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.958042943284, Press = -1.12718865727742 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -10453.996 -10453.996 -10526.795 -10526.795 281.73874 281.73874 28021.178 28021.178 361.26647 361.26647 89000 -10457.299 -10457.299 -10526.454 -10526.454 267.6389 267.6389 28040.662 28040.662 -880.28319 -880.28319 Loop time of 77.503 on 1 procs for 1000 steps with 2000 atoms Performance: 1.115 ns/day, 21.529 hours/ns, 12.903 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.368 | 77.368 | 77.368 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032815 | 0.032815 | 0.032815 | 0.0 | 0.04 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.090624 | 0.090624 | 0.090624 | 0.0 | 0.12 Other | | 0.01175 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325538.0 ave 325538 max 325538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325538 Ave neighs/atom = 162.76900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.941331105974, Press = -0.862078670537001 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -10457.299 -10457.299 -10526.454 -10526.454 267.6389 267.6389 28040.662 28040.662 -880.28319 -880.28319 90000 -10450.292 -10450.292 -10522.444 -10522.444 279.23369 279.23369 27994.034 27994.034 2184.0475 2184.0475 Loop time of 77.2455 on 1 procs for 1000 steps with 2000 atoms Performance: 1.119 ns/day, 21.457 hours/ns, 12.946 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.109 | 77.109 | 77.109 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032754 | 0.032754 | 0.032754 | 0.0 | 0.04 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.092041 | 0.092041 | 0.092041 | 0.0 | 0.12 Other | | 0.01173 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325170.0 ave 325170 max 325170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325170 Ave neighs/atom = 162.58500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.956683912583, Press = -0.835579070795629 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -10450.292 -10450.292 -10522.444 -10522.444 279.23369 279.23369 27994.034 27994.034 2184.0475 2184.0475 91000 -10456.587 -10456.587 -10524.619 -10524.619 263.29187 263.29187 28078.621 28078.621 -2793.313 -2793.313 Loop time of 77.276 on 1 procs for 1000 steps with 2000 atoms Performance: 1.118 ns/day, 21.466 hours/ns, 12.941 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.141 | 77.141 | 77.141 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032872 | 0.032872 | 0.032872 | 0.0 | 0.04 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.090343 | 0.090343 | 0.090343 | 0.0 | 0.12 Other | | 0.01183 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325336.0 ave 325336 max 325336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325336 Ave neighs/atom = 162.66800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.972727738626, Press = -1.38402439955306 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -10456.587 -10456.587 -10524.619 -10524.619 263.29187 263.29187 28078.621 28078.621 -2793.313 -2793.313 92000 -10455.741 -10455.741 -10524.16 -10524.16 264.78596 264.78596 27997.121 27997.121 1759.1601 1759.1601 Loop time of 77.5931 on 1 procs for 1000 steps with 2000 atoms Performance: 1.114 ns/day, 21.554 hours/ns, 12.888 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.458 | 77.458 | 77.458 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032683 | 0.032683 | 0.032683 | 0.0 | 0.04 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.090053 | 0.090053 | 0.090053 | 0.0 | 0.12 Other | | 0.01184 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324462.0 ave 324462 max 324462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324462 Ave neighs/atom = 162.23100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.973547228833, Press = -0.388771844405609 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -10455.741 -10455.741 -10524.16 -10524.16 264.78596 264.78596 27997.121 27997.121 1759.1601 1759.1601 93000 -10453.493 -10453.493 -10523.331 -10523.331 270.28298 270.28298 28039.415 28039.415 -458.17738 -458.17738 Loop time of 76.9155 on 1 procs for 1000 steps with 2000 atoms Performance: 1.123 ns/day, 21.365 hours/ns, 13.001 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 | 76.781 | 76.781 | 76.781 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032823 | 0.032823 | 0.032823 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.089915 | 0.089915 | 0.089915 | 0.0 | 0.12 Other | | 0.01169 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325370.0 ave 325370 max 325370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325370 Ave neighs/atom = 162.68500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.973472542085, Press = -1.22468884544239 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -10453.493 -10453.493 -10523.331 -10523.331 270.28298 270.28298 28039.415 28039.415 -458.17738 -458.17738 94000 -10457.604 -10457.604 -10527.401 -10527.401 270.122 270.122 28020.618 28020.618 213.50185 213.50185 Loop time of 77.2111 on 1 procs for 1000 steps with 2000 atoms Performance: 1.119 ns/day, 21.448 hours/ns, 12.951 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.076 | 77.076 | 77.076 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032575 | 0.032575 | 0.032575 | 0.0 | 0.04 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.091146 | 0.091146 | 0.091146 | 0.0 | 0.12 Other | | 0.01178 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324786.0 ave 324786 max 324786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324786 Ave neighs/atom = 162.39300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.983883940037, Press = -0.588642666623487 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -10457.604 -10457.604 -10527.401 -10527.401 270.122 270.122 28020.618 28020.618 213.50185 213.50185 95000 -10453.103 -10453.103 -10524.38 -10524.38 275.85077 275.85077 28030.338 28030.338 20.314382 20.314382 Loop time of 77.1701 on 1 procs for 1000 steps with 2000 atoms Performance: 1.120 ns/day, 21.436 hours/ns, 12.958 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.035 | 77.035 | 77.035 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03264 | 0.03264 | 0.03264 | 0.0 | 0.04 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.090395 | 0.090395 | 0.090395 | 0.0 | 0.12 Other | | 0.0118 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325576.0 ave 325576 max 325576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325576 Ave neighs/atom = 162.78800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.99047252475, Press = -1.23418051971617 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -10453.103 -10453.103 -10524.38 -10524.38 275.85077 275.85077 28030.338 28030.338 20.314382 20.314382 96000 -10455.77 -10455.77 -10526.652 -10526.652 274.32044 274.32044 28054.075 28054.075 -1495.8091 -1495.8091 Loop time of 77.0046 on 1 procs for 1000 steps with 2000 atoms Performance: 1.122 ns/day, 21.390 hours/ns, 12.986 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 | 76.869 | 76.869 | 76.869 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032754 | 0.032754 | 0.032754 | 0.0 | 0.04 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.090754 | 0.090754 | 0.090754 | 0.0 | 0.12 Other | | 0.01238 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325300.0 ave 325300 max 325300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325300 Ave neighs/atom = 162.65000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.990898753847, Press = -0.232934042758832 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -10455.77 -10455.77 -10526.652 -10526.652 274.32044 274.32044 28054.075 28054.075 -1495.8091 -1495.8091 97000 -10455.444 -10455.444 -10524.914 -10524.914 268.85915 268.85915 27979.585 27979.585 2648.0786 2648.0786 Loop time of 76.9872 on 1 procs for 1000 steps with 2000 atoms Performance: 1.122 ns/day, 21.385 hours/ns, 12.989 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.853 | 76.853 | 76.853 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032426 | 0.032426 | 0.032426 | 0.0 | 0.04 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.089897 | 0.089897 | 0.089897 | 0.0 | 0.12 Other | | 0.01176 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324896.0 ave 324896 max 324896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324896 Ave neighs/atom = 162.44800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.004638992599, Press = -1.26583032179267 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -10455.444 -10455.444 -10524.914 -10524.914 268.85915 268.85915 27979.585 27979.585 2648.0786 2648.0786 98000 -10453.931 -10453.931 -10524.303 -10524.303 272.34656 272.34656 28062.151 28062.151 -1630.3556 -1630.3556 Loop time of 77.2256 on 1 procs for 1000 steps with 2000 atoms Performance: 1.119 ns/day, 21.452 hours/ns, 12.949 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.091 | 77.091 | 77.091 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03266 | 0.03266 | 0.03266 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.090205 | 0.090205 | 0.090205 | 0.0 | 0.12 Other | | 0.01166 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326068.0 ave 326068 max 326068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326068 Ave neighs/atom = 163.03400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.018481485681, Press = -0.750658689756255 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -10453.931 -10453.931 -10524.303 -10524.303 272.34656 272.34656 28062.151 28062.151 -1630.3556 -1630.3556 99000 -10456.905 -10456.905 -10527.387 -10527.387 272.77168 272.77168 27999.95 27999.95 1414.7138 1414.7138 Loop time of 76.8822 on 1 procs for 1000 steps with 2000 atoms Performance: 1.124 ns/day, 21.356 hours/ns, 13.007 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 | 76.747 | 76.747 | 76.747 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032658 | 0.032658 | 0.032658 | 0.0 | 0.04 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.090425 | 0.090425 | 0.090425 | 0.0 | 0.12 Other | | 0.01165 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324726.0 ave 324726 max 324726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324726 Ave neighs/atom = 162.36300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.031558948978, Press = -0.719141706809769 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -10456.905 -10456.905 -10527.387 -10527.387 272.77168 272.77168 27999.95 27999.95 1414.7138 1414.7138 100000 -10451.668 -10451.668 -10522.412 -10522.412 273.78651 273.78651 28052.657 28052.657 -1069.2526 -1069.2526 Loop time of 76.9786 on 1 procs for 1000 steps with 2000 atoms Performance: 1.122 ns/day, 21.383 hours/ns, 12.991 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.843 | 76.843 | 76.843 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032988 | 0.032988 | 0.032988 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.090309 | 0.090309 | 0.090309 | 0.0 | 0.12 Other | | 0.01184 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325810.0 ave 325810 max 325810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325810 Ave neighs/atom = 162.90500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.049929130097, Press = -0.939175802277423 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -10451.668 -10451.668 -10522.412 -10522.412 273.78651 273.78651 28052.657 28052.657 -1069.2526 -1069.2526 101000 -10456.454 -10456.454 -10526.538 -10526.538 271.23005 271.23005 28006.336 28006.336 1131.208 1131.208 Loop time of 76.1583 on 1 procs for 1000 steps with 2000 atoms Performance: 1.134 ns/day, 21.155 hours/ns, 13.131 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.023 | 76.023 | 76.023 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032842 | 0.032842 | 0.032842 | 0.0 | 0.04 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.090539 | 0.090539 | 0.090539 | 0.0 | 0.12 Other | | 0.01175 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324524.0 ave 324524 max 324524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324524 Ave neighs/atom = 162.26200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.068852676904, Press = -0.538134003528454 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -10456.454 -10456.454 -10526.538 -10526.538 271.23005 271.23005 28006.336 28006.336 1131.208 1131.208 102000 -10455.362 -10455.362 -10526.021 -10526.021 273.45697 273.45697 28036.764 28036.764 -603.55921 -603.55921 Loop time of 76.6193 on 1 procs for 1000 steps with 2000 atoms Performance: 1.128 ns/day, 21.283 hours/ns, 13.052 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.486 | 76.486 | 76.486 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03245 | 0.03245 | 0.03245 | 0.0 | 0.04 Output | 5.08e-05 | 5.08e-05 | 5.08e-05 | 0.0 | 0.00 Modify | 0.089342 | 0.089342 | 0.089342 | 0.0 | 0.12 Other | | 0.01167 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325798.0 ave 325798 max 325798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325798 Ave neighs/atom = 162.89900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.074526621506, Press = -1.19492610236793 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -10455.362 -10455.362 -10526.021 -10526.021 273.45697 273.45697 28036.764 28036.764 -603.55921 -603.55921 103000 -10455.321 -10455.321 -10526.128 -10526.128 274.03218 274.03218 28031.863 28031.863 -199.35285 -199.35285 Loop time of 76.8384 on 1 procs for 1000 steps with 2000 atoms Performance: 1.124 ns/day, 21.344 hours/ns, 13.014 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.701 | 76.701 | 76.701 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032725 | 0.032725 | 0.032725 | 0.0 | 0.04 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.093097 | 0.093097 | 0.093097 | 0.0 | 0.12 Other | | 0.01174 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325242.0 ave 325242 max 325242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325242 Ave neighs/atom = 162.62100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.068462755627, Press = -0.275413698831768 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -10455.321 -10455.321 -10526.128 -10526.128 274.03218 274.03218 28031.863 28031.863 -199.35285 -199.35285 104000 -10453.91 -10453.91 -10525.214 -10525.214 275.95561 275.95561 28006.967 28006.967 1209.0054 1209.0054 Loop time of 76.9034 on 1 procs for 1000 steps with 2000 atoms Performance: 1.123 ns/day, 21.362 hours/ns, 13.003 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 | 76.768 | 76.768 | 76.768 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03266 | 0.03266 | 0.03266 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.090844 | 0.090844 | 0.090844 | 0.0 | 0.12 Other | | 0.0117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325464.0 ave 325464 max 325464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325464 Ave neighs/atom = 162.73200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.09291661493, Press = -1.24468784260101 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -10453.91 -10453.91 -10525.214 -10525.214 275.95561 275.95561 28006.967 28006.967 1209.0054 1209.0054 105000 -10456.501 -10456.501 -10526.956 -10526.956 272.66754 272.66754 28054.479 28054.479 -1588.5471 -1588.5471 Loop time of 77.3481 on 1 procs for 1000 steps with 2000 atoms Performance: 1.117 ns/day, 21.486 hours/ns, 12.929 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.213 | 77.213 | 77.213 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032864 | 0.032864 | 0.032864 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.090852 | 0.090852 | 0.090852 | 0.0 | 0.12 Other | | 0.01184 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325472.0 ave 325472 max 325472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325472 Ave neighs/atom = 162.73600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.091420621826, Press = -0.559829132848235 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -10456.501 -10456.501 -10526.956 -10526.956 272.66754 272.66754 28054.479 28054.479 -1588.5471 -1588.5471 106000 -10454.028 -10454.028 -10525.769 -10525.769 277.64293 277.64293 28015.062 28015.062 764.2809 764.2809 Loop time of 76.8509 on 1 procs for 1000 steps with 2000 atoms Performance: 1.124 ns/day, 21.347 hours/ns, 13.012 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 | 76.712 | 76.712 | 76.712 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032904 | 0.032904 | 0.032904 | 0.0 | 0.04 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.093804 | 0.093804 | 0.093804 | 0.0 | 0.12 Other | | 0.01176 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325090.0 ave 325090 max 325090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325090 Ave neighs/atom = 162.54500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.10682243862, Press = -0.765283015514563 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -10454.028 -10454.028 -10525.769 -10525.769 277.64293 277.64293 28015.062 28015.062 764.2809 764.2809 107000 -10458.919 -10458.919 -10526.218 -10526.218 260.45609 260.45609 28030.521 28030.521 -300.76223 -300.76223 Loop time of 77.1606 on 1 procs for 1000 steps with 2000 atoms Performance: 1.120 ns/day, 21.433 hours/ns, 12.960 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.026 | 77.026 | 77.026 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032866 | 0.032866 | 0.032866 | 0.0 | 0.04 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.090267 | 0.090267 | 0.090267 | 0.0 | 0.12 Other | | 0.01167 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325440.0 ave 325440 max 325440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325440 Ave neighs/atom = 162.72000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.088228637858, Press = -0.83040337823126 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -10458.919 -10458.919 -10526.218 -10526.218 260.45609 260.45609 28030.521 28030.521 -300.76223 -300.76223 108000 -10453.625 -10453.625 -10524.433 -10524.433 274.03565 274.03565 28022.439 28022.439 481.34522 481.34522 Loop time of 77.367 on 1 procs for 1000 steps with 2000 atoms Performance: 1.117 ns/day, 21.491 hours/ns, 12.925 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.232 | 77.232 | 77.232 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032828 | 0.032828 | 0.032828 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.090254 | 0.090254 | 0.090254 | 0.0 | 0.12 Other | | 0.01179 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325154.0 ave 325154 max 325154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325154 Ave neighs/atom = 162.57700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.082567632651, Press = -0.614979087287788 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -10453.625 -10453.625 -10524.433 -10524.433 274.03565 274.03565 28022.439 28022.439 481.34522 481.34522 109000 -10455.255 -10455.255 -10525.915 -10525.915 273.46069 273.46069 28036.979 28036.979 -366.29439 -366.29439 Loop time of 76.7748 on 1 procs for 1000 steps with 2000 atoms Performance: 1.125 ns/day, 21.326 hours/ns, 13.025 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 | 76.638 | 76.638 | 76.638 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032651 | 0.032651 | 0.032651 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.090538 | 0.090538 | 0.090538 | 0.0 | 0.12 Other | | 0.01328 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325226.0 ave 325226 max 325226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325226 Ave neighs/atom = 162.61300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.069852676065, Press = -1.2047243696892 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -10455.255 -10455.255 -10525.915 -10525.915 273.46069 273.46069 28036.979 28036.979 -366.29439 -366.29439 110000 -10457.241 -10457.241 -10528.98 -10528.98 277.6393 277.6393 28024.515 28024.515 -22.114868 -22.114868 Loop time of 76.985 on 1 procs for 1000 steps with 2000 atoms Performance: 1.122 ns/day, 21.385 hours/ns, 12.990 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 | 76.851 | 76.851 | 76.851 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032416 | 0.032416 | 0.032416 | 0.0 | 0.04 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.089462 | 0.089462 | 0.089462 | 0.0 | 0.12 Other | | 0.01172 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325322.0 ave 325322 max 325322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325322 Ave neighs/atom = 162.66100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.062561671613, Press = -0.244619597239938 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -10457.241 -10457.241 -10528.98 -10528.98 277.6393 277.6393 28024.515 28024.515 -22.114868 -22.114868 111000 -10452.678 -10452.678 -10525.43 -10525.43 281.55489 281.55489 28020.548 28020.548 463.3222 463.3222 Loop time of 77.1508 on 1 procs for 1000 steps with 2000 atoms Performance: 1.120 ns/day, 21.431 hours/ns, 12.962 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.015 | 77.015 | 77.015 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032842 | 0.032842 | 0.032842 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.090682 | 0.090682 | 0.090682 | 0.0 | 0.12 Other | | 0.01172 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325826.0 ave 325826 max 325826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325826 Ave neighs/atom = 162.91300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.068084962096, Press = -1.17852362378354 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -10452.678 -10452.678 -10525.43 -10525.43 281.55489 281.55489 28020.548 28020.548 463.3222 463.3222 112000 -10456.232 -10456.232 -10527.539 -10527.539 275.96587 275.96587 28044.952 28044.952 -1091.8221 -1091.8221 Loop time of 76.6823 on 1 procs for 1000 steps with 2000 atoms Performance: 1.127 ns/day, 21.301 hours/ns, 13.041 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.548 | 76.548 | 76.548 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032775 | 0.032775 | 0.032775 | 0.0 | 0.04 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.089553 | 0.089553 | 0.089553 | 0.0 | 0.12 Other | | 0.01174 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325270.0 ave 325270 max 325270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325270 Ave neighs/atom = 162.63500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.063153077186, Press = -0.461988402521982 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -10456.232 -10456.232 -10527.539 -10527.539 275.96587 275.96587 28044.952 28044.952 -1091.8221 -1091.8221 113000 -10455.356 -10455.356 -10526.415 -10526.415 275.00698 275.00698 28008.461 28008.461 1031.5461 1031.5461 Loop time of 75.9313 on 1 procs for 1000 steps with 2000 atoms Performance: 1.138 ns/day, 21.092 hours/ns, 13.170 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.799 | 75.799 | 75.799 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032332 | 0.032332 | 0.032332 | 0.0 | 0.04 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.088373 | 0.088373 | 0.088373 | 0.0 | 0.12 Other | | 0.01162 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325216.0 ave 325216 max 325216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325216 Ave neighs/atom = 162.60800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.058282637263, Press = -0.935264154707505 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -10455.356 -10455.356 -10526.415 -10526.415 275.00698 275.00698 28008.461 28008.461 1031.5461 1031.5461 114000 -10454.84 -10454.84 -10525.113 -10525.113 271.96229 271.96229 28048.592 28048.592 -1049.485 -1049.485 Loop time of 76.2793 on 1 procs for 1000 steps with 2000 atoms Performance: 1.133 ns/day, 21.189 hours/ns, 13.110 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.146 | 76.146 | 76.146 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032203 | 0.032203 | 0.032203 | 0.0 | 0.04 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.089632 | 0.089632 | 0.089632 | 0.0 | 0.12 Other | | 0.01166 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325514.0 ave 325514 max 325514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325514 Ave neighs/atom = 162.75700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.034266985226, Press = -0.780698204721535 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -10454.84 -10454.84 -10525.113 -10525.113 271.96229 271.96229 28048.592 28048.592 -1049.485 -1049.485 115000 -10453.967 -10453.967 -10523.108 -10523.108 267.58414 267.58414 28015.867 28015.867 857.60408 857.60408 Loop time of 76.7229 on 1 procs for 1000 steps with 2000 atoms Performance: 1.126 ns/day, 21.312 hours/ns, 13.034 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.588 | 76.588 | 76.588 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032799 | 0.032799 | 0.032799 | 0.0 | 0.04 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.090472 | 0.090472 | 0.090472 | 0.0 | 0.12 Other | | 0.01189 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324708.0 ave 324708 max 324708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324708 Ave neighs/atom = 162.35400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.034651833082, Press = -0.718460821729868 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -10453.967 -10453.967 -10523.108 -10523.108 267.58414 267.58414 28015.867 28015.867 857.60408 857.60408 116000 -10454.217 -10454.217 -10524.792 -10524.792 273.13199 273.13199 28033.3 28033.3 -186.00673 -186.00673 Loop time of 77.5955 on 1 procs for 1000 steps with 2000 atoms Performance: 1.113 ns/day, 21.554 hours/ns, 12.887 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.46 | 77.46 | 77.46 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032945 | 0.032945 | 0.032945 | 0.0 | 0.04 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.090523 | 0.090523 | 0.090523 | 0.0 | 0.12 Other | | 0.0117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324690.0 ave 324690 max 324690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324690 Ave neighs/atom = 162.34500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.037414630617, Press = -0.783788534751366 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -10454.217 -10454.217 -10524.792 -10524.792 273.13199 273.13199 28033.3 28033.3 -186.00673 -186.00673 117000 -10454.896 -10454.896 -10524.876 -10524.876 270.82911 270.82911 28023.703 28023.703 279.8943 279.8943 Loop time of 77.2929 on 1 procs for 1000 steps with 2000 atoms Performance: 1.118 ns/day, 21.470 hours/ns, 12.938 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.158 | 77.158 | 77.158 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032845 | 0.032845 | 0.032845 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.090031 | 0.090031 | 0.090031 | 0.0 | 0.12 Other | | 0.01178 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325072.0 ave 325072 max 325072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325072 Ave neighs/atom = 162.53600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.06034778815, Press = -0.621967314147993 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -10454.896 -10454.896 -10524.876 -10524.876 270.82911 270.82911 28023.703 28023.703 279.8943 279.8943 118000 -10457.277 -10457.277 -10524.891 -10524.891 261.67147 261.67147 28016.669 28016.669 657.42584 657.42584 Loop time of 76.8054 on 1 procs for 1000 steps with 2000 atoms Performance: 1.125 ns/day, 21.335 hours/ns, 13.020 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 | 76.671 | 76.671 | 76.671 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032618 | 0.032618 | 0.032618 | 0.0 | 0.04 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.090438 | 0.090438 | 0.090438 | 0.0 | 0.12 Other | | 0.01175 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325186.0 ave 325186 max 325186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325186 Ave neighs/atom = 162.59300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.0766278167, Press = -1.0587767459738 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -10457.277 -10457.277 -10524.891 -10524.891 261.67147 261.67147 28016.669 28016.669 657.42584 657.42584 119000 -10452.768 -10452.768 -10525.21 -10525.21 280.35662 280.35662 28054.546 28054.546 -1333.0664 -1333.0664 Loop time of 76.9227 on 1 procs for 1000 steps with 2000 atoms Performance: 1.123 ns/day, 21.367 hours/ns, 13.000 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.788 | 76.788 | 76.788 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032696 | 0.032696 | 0.032696 | 0.0 | 0.04 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.090083 | 0.090083 | 0.090083 | 0.0 | 0.12 Other | | 0.01173 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325250.0 ave 325250 max 325250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325250 Ave neighs/atom = 162.62500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.080909346535, Press = -0.376828088308194 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -10452.768 -10452.768 -10525.21 -10525.21 280.35662 280.35662 28054.546 28054.546 -1333.0664 -1333.0664 120000 -10456.486 -10456.486 -10527.359 -10527.359 274.28632 274.28632 27983.853 27983.853 2160.2774 2160.2774 Loop time of 76.6393 on 1 procs for 1000 steps with 2000 atoms Performance: 1.127 ns/day, 21.289 hours/ns, 13.048 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.505 | 76.505 | 76.505 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032667 | 0.032667 | 0.032667 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.089613 | 0.089613 | 0.089613 | 0.0 | 0.12 Other | | 0.01173 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324740.0 ave 324740 max 324740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324740 Ave neighs/atom = 162.37000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.087950876539, Press = -1.08227571377006 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -10456.486 -10456.486 -10527.359 -10527.359 274.28632 274.28632 27983.853 27983.853 2160.2774 2160.2774 121000 -10454.969 -10454.969 -10525.008 -10525.008 271.0576 271.0576 28056.769 28056.769 -1609.0451 -1609.0451 Loop time of 77.3521 on 1 procs for 1000 steps with 2000 atoms Performance: 1.117 ns/day, 21.487 hours/ns, 12.928 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.217 | 77.217 | 77.217 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032803 | 0.032803 | 0.032803 | 0.0 | 0.04 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.090473 | 0.090473 | 0.090473 | 0.0 | 0.12 Other | | 0.01181 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325758.0 ave 325758 max 325758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325758 Ave neighs/atom = 162.87900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.087091416045, Press = -0.691308189461178 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -10454.969 -10454.969 -10525.008 -10525.008 271.0576 271.0576 28056.769 28056.769 -1609.0451 -1609.0451 122000 -10453.254 -10453.254 -10524.135 -10524.135 274.31735 274.31735 28018.615 28018.615 668.83674 668.83674 Loop time of 76.88 on 1 procs for 1000 steps with 2000 atoms Performance: 1.124 ns/day, 21.356 hours/ns, 13.007 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 | 76.746 | 76.746 | 76.746 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032447 | 0.032447 | 0.032447 | 0.0 | 0.04 Output | 7.14e-05 | 7.14e-05 | 7.14e-05 | 0.0 | 0.00 Modify | 0.089909 | 0.089909 | 0.089909 | 0.0 | 0.12 Other | | 0.01173 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324496.0 ave 324496 max 324496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324496 Ave neighs/atom = 162.24800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.086017272653, Press = -0.738714375180149 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -10453.254 -10453.254 -10524.135 -10524.135 274.31735 274.31735 28018.615 28018.615 668.83674 668.83674 123000 -10456.57 -10456.57 -10526.886 -10526.886 272.13036 272.13036 28038.672 28038.672 -753.92283 -753.92283 Loop time of 76.8666 on 1 procs for 1000 steps with 2000 atoms Performance: 1.124 ns/day, 21.352 hours/ns, 13.010 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.732 | 76.732 | 76.732 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032555 | 0.032555 | 0.032555 | 0.0 | 0.04 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.090309 | 0.090309 | 0.090309 | 0.0 | 0.12 Other | | 0.0117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324942.0 ave 324942 max 324942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324942 Ave neighs/atom = 162.47100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.094121971356, Press = -0.797498176328132 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -10456.57 -10456.57 -10526.886 -10526.886 272.13036 272.13036 28038.672 28038.672 -753.92283 -753.92283 124000 -10457.84 -10457.84 -10527.617 -10527.617 270.04319 270.04319 28022.244 28022.244 210.53748 210.53748 Loop time of 78.0746 on 1 procs for 1000 steps with 2000 atoms Performance: 1.107 ns/day, 21.687 hours/ns, 12.808 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.942 | 77.942 | 77.942 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032329 | 0.032329 | 0.032329 | 0.0 | 0.04 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.088771 | 0.088771 | 0.088771 | 0.0 | 0.11 Other | | 0.01153 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324948.0 ave 324948 max 324948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324948 Ave neighs/atom = 162.47400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.065867630942, Press = -0.543913672645786 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -10457.84 -10457.84 -10527.617 -10527.617 270.04319 270.04319 28022.244 28022.244 210.53748 210.53748 125000 -10456.56 -10456.56 -10525.951 -10525.951 268.54753 268.54753 28017.665 28017.665 495.63194 495.63194 Loop time of 100.066 on 1 procs for 1000 steps with 2000 atoms Performance: 0.863 ns/day, 27.796 hours/ns, 9.993 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.901 | 99.901 | 99.901 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033199 | 0.033199 | 0.033199 | 0.0 | 0.03 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.12088 | 0.12088 | 0.12088 | 0.0 | 0.12 Other | | 0.01174 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325646.0 ave 325646 max 325646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325646 Ave neighs/atom = 162.82300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.063598173125, Press = -0.953007024088487 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -10456.56 -10456.56 -10525.951 -10525.951 268.54753 268.54753 28017.665 28017.665 495.63194 495.63194 126000 -10454.341 -10454.341 -10525.907 -10525.907 276.96601 276.96601 28052.365 28052.365 -1343.995 -1343.995 Loop time of 98.6624 on 1 procs for 1000 steps with 2000 atoms Performance: 0.876 ns/day, 27.406 hours/ns, 10.136 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.506 | 98.506 | 98.506 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03295 | 0.03295 | 0.03295 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.11128 | 0.11128 | 0.11128 | 0.0 | 0.11 Other | | 0.01187 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325262.0 ave 325262 max 325262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325262 Ave neighs/atom = 162.63100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.047684879934, Press = -0.610903672377225 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -10454.341 -10454.341 -10525.907 -10525.907 276.96601 276.96601 28052.365 28052.365 -1343.995 -1343.995 127000 -10455.734 -10455.734 -10526.074 -10526.074 272.21972 272.21972 27989.766 27989.766 2045.4659 2045.4659 Loop time of 99.7596 on 1 procs for 1000 steps with 2000 atoms Performance: 0.866 ns/day, 27.711 hours/ns, 10.024 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.603 | 99.603 | 99.603 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033303 | 0.033303 | 0.033303 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.11106 | 0.11106 | 0.11106 | 0.0 | 0.11 Other | | 0.01185 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324772.0 ave 324772 max 324772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324772 Ave neighs/atom = 162.38600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.038061410484, Press = -0.855251578463662 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -10455.734 -10455.734 -10526.074 -10526.074 272.21972 272.21972 27989.766 27989.766 2045.4659 2045.4659 128000 -10455.83 -10455.83 -10526.98 -10526.98 275.35988 275.35988 28074.954 28074.954 -2712.8811 -2712.8811 Loop time of 101.588 on 1 procs for 1000 steps with 2000 atoms Performance: 0.850 ns/day, 28.219 hours/ns, 9.844 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.43 | 101.43 | 101.43 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033154 | 0.033154 | 0.033154 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.091966 | 0.091966 | 0.091966 | 0.0 | 0.09 Other | | 0.03184 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325510.0 ave 325510 max 325510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325510 Ave neighs/atom = 162.75500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.025642896566, Press = -0.865620390654314 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -10455.83 -10455.83 -10526.98 -10526.98 275.35988 275.35988 28074.954 28074.954 -2712.8811 -2712.8811 129000 -10457.57 -10457.57 -10527.466 -10527.466 270.50392 270.50392 27978.175 27978.175 2515.7957 2515.7957 Loop time of 98.569 on 1 procs for 1000 steps with 2000 atoms Performance: 0.877 ns/day, 27.380 hours/ns, 10.145 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.383 | 98.383 | 98.383 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0531 | 0.0531 | 0.0531 | 0.0 | 0.05 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.1211 | 0.1211 | 0.1211 | 0.0 | 0.12 Other | | 0.01219 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324616.0 ave 324616 max 324616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324616 Ave neighs/atom = 162.30800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.019410268602, Press = -0.356377666832701 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -10457.57 -10457.57 -10527.466 -10527.466 270.50392 270.50392 27978.175 27978.175 2515.7957 2515.7957 130000 -10453.403 -10453.403 -10525.745 -10525.745 279.96975 279.96975 28055.593 28055.593 -1464.9722 -1464.9722 Loop time of 97.2404 on 1 procs for 1000 steps with 2000 atoms Performance: 0.889 ns/day, 27.011 hours/ns, 10.284 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.085 | 97.085 | 97.085 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033209 | 0.033209 | 0.033209 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.11006 | 0.11006 | 0.11006 | 0.0 | 0.11 Other | | 0.01186 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325844.0 ave 325844 max 325844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325844 Ave neighs/atom = 162.92200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.00396433111, Press = -1.09855742970937 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -10453.403 -10453.403 -10525.745 -10525.745 279.96975 279.96975 28055.593 28055.593 -1464.9722 -1464.9722 131000 -10457.245 -10457.245 -10525.856 -10525.856 265.53274 265.53274 28014.582 28014.582 554.08512 554.08512 Loop time of 101.551 on 1 procs for 1000 steps with 2000 atoms Performance: 0.851 ns/day, 28.209 hours/ns, 9.847 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.34 | 101.34 | 101.34 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03296 | 0.03296 | 0.03296 | 0.0 | 0.03 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.17057 | 0.17057 | 0.17057 | 0.0 | 0.17 Other | | 0.01191 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324732.0 ave 324732 max 324732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324732 Ave neighs/atom = 162.36600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.00417136348, Press = -0.42111846044786 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -10457.245 -10457.245 -10525.856 -10525.856 265.53274 265.53274 28014.582 28014.582 554.08512 554.08512 132000 -10453.996 -10453.996 -10526.514 -10526.514 280.65049 280.65049 28022.359 28022.359 354.6614 354.6614 Loop time of 102.498 on 1 procs for 1000 steps with 2000 atoms Performance: 0.843 ns/day, 28.472 hours/ns, 9.756 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.25 | 102.25 | 102.25 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033859 | 0.033859 | 0.033859 | 0.0 | 0.03 Output | 4.04e-05 | 4.04e-05 | 4.04e-05 | 0.0 | 0.00 Modify | 0.18205 | 0.18205 | 0.18205 | 0.0 | 0.18 Other | | 0.03181 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325326.0 ave 325326 max 325326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325326 Ave neighs/atom = 162.66300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.997885663602, Press = -0.919971777242008 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -10453.996 -10453.996 -10526.514 -10526.514 280.65049 280.65049 28022.359 28022.359 354.6614 354.6614 133000 -10458.531 -10458.531 -10527.772 -10527.772 267.96878 267.96878 28031.921 28031.921 -397.44491 -397.44491 Loop time of 98.0215 on 1 procs for 1000 steps with 2000 atoms Performance: 0.881 ns/day, 27.228 hours/ns, 10.202 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.822 | 97.822 | 97.822 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03318 | 0.03318 | 0.03318 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.15452 | 0.15452 | 0.15452 | 0.0 | 0.16 Other | | 0.0119 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325322.0 ave 325322 max 325322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325322 Ave neighs/atom = 162.66100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.985078282594, Press = -0.524812247322596 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -10458.531 -10458.531 -10527.772 -10527.772 267.96878 267.96878 28031.921 28031.921 -397.44491 -397.44491 134000 -10452.819 -10452.819 -10523.927 -10523.927 275.19258 275.19258 28010.377 28010.377 1152.3463 1152.3463 Loop time of 100.1 on 1 procs for 1000 steps with 2000 atoms Performance: 0.863 ns/day, 27.806 hours/ns, 9.990 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.923 | 99.923 | 99.923 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033171 | 0.033171 | 0.033171 | 0.0 | 0.03 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.11223 | 0.11223 | 0.11223 | 0.0 | 0.11 Other | | 0.0323 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325256.0 ave 325256 max 325256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325256 Ave neighs/atom = 162.62800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.980160141008, Press = -0.83642638713682 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -10452.819 -10452.819 -10523.927 -10523.927 275.19258 275.19258 28010.377 28010.377 1152.3463 1152.3463 135000 -10457.121 -10457.121 -10525.899 -10525.899 266.17708 266.17708 28075.329 28075.329 -2649.807 -2649.807 Loop time of 90.4773 on 1 procs for 1000 steps with 2000 atoms Performance: 0.955 ns/day, 25.133 hours/ns, 11.052 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.34 | 90.34 | 90.34 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033053 | 0.033053 | 0.033053 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.092528 | 0.092528 | 0.092528 | 0.0 | 0.10 Other | | 0.01188 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325304.0 ave 325304 max 325304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325304 Ave neighs/atom = 162.65200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.981610092075, Press = -0.588791551363088 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -10457.121 -10457.121 -10525.899 -10525.899 266.17708 266.17708 28075.329 28075.329 -2649.807 -2649.807 136000 -10455.491 -10455.491 -10525.678 -10525.678 271.63182 271.63182 27967.726 27967.726 3285.1986 3285.1986 Loop time of 88.53 on 1 procs for 1000 steps with 2000 atoms Performance: 0.976 ns/day, 24.592 hours/ns, 11.296 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.322 | 88.322 | 88.322 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084825 | 0.084825 | 0.084825 | 0.0 | 0.10 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.11069 | 0.11069 | 0.11069 | 0.0 | 0.13 Other | | 0.0119 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324644.0 ave 324644 max 324644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324644 Ave neighs/atom = 162.32200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.963912376851, Press = -0.485734159771308 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -10455.491 -10455.491 -10525.678 -10525.678 271.63182 271.63182 27967.726 27967.726 3285.1986 3285.1986 137000 -10454.423 -10454.423 -10524.963 -10524.963 272.99747 272.99747 28055.454 28055.454 -1411.168 -1411.168 Loop time of 92.3649 on 1 procs for 1000 steps with 2000 atoms Performance: 0.935 ns/day, 25.657 hours/ns, 10.827 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.166 | 92.166 | 92.166 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073274 | 0.073274 | 0.073274 | 0.0 | 0.08 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.11325 | 0.11325 | 0.11325 | 0.0 | 0.12 Other | | 0.01195 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325920.0 ave 325920 max 325920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325920 Ave neighs/atom = 162.96000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.979940995692, Press = -0.89779974465416 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -10454.423 -10454.423 -10524.963 -10524.963 272.99747 272.99747 28055.454 28055.454 -1411.168 -1411.168 138000 -10454.891 -10454.891 -10526.846 -10526.846 278.47476 278.47476 28013.303 28013.303 684.6564 684.6564 Loop time of 88.3713 on 1 procs for 1000 steps with 2000 atoms Performance: 0.978 ns/day, 24.548 hours/ns, 11.316 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.235 | 88.235 | 88.235 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033189 | 0.033189 | 0.033189 | 0.0 | 0.04 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.091198 | 0.091198 | 0.091198 | 0.0 | 0.10 Other | | 0.01194 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324728.0 ave 324728 max 324728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324728 Ave neighs/atom = 162.36400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.987541145867, Press = -0.473857739459941 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -10454.891 -10454.891 -10526.846 -10526.846 278.47476 278.47476 28013.303 28013.303 684.6564 684.6564 139000 -10455.492 -10455.492 -10525.921 -10525.921 272.5692 272.5692 28036.05 28036.05 -565.81951 -565.81951 Loop time of 90.9245 on 1 procs for 1000 steps with 2000 atoms Performance: 0.950 ns/day, 25.257 hours/ns, 10.998 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.768 | 90.768 | 90.768 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033127 | 0.033127 | 0.033127 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.091247 | 0.091247 | 0.091247 | 0.0 | 0.10 Other | | 0.032 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325540.0 ave 325540 max 325540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325540 Ave neighs/atom = 162.77000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.998666357699, Press = -0.959741395698696 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -10455.492 -10455.492 -10525.921 -10525.921 272.5692 272.5692 28036.05 28036.05 -565.81951 -565.81951 140000 -10455.253 -10455.253 -10523.383 -10523.383 263.66927 263.66927 28032.336 28032.336 -121.36734 -121.36734 Loop time of 92.5946 on 1 procs for 1000 steps with 2000 atoms Performance: 0.933 ns/day, 25.721 hours/ns, 10.800 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.43 | 92.43 | 92.43 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033438 | 0.033438 | 0.033438 | 0.0 | 0.04 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.11907 | 0.11907 | 0.11907 | 0.0 | 0.13 Other | | 0.01192 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325132.0 ave 325132 max 325132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325132 Ave neighs/atom = 162.56600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.999340139962, Press = -0.346857376100102 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -10455.253 -10455.253 -10523.383 -10523.383 263.66927 263.66927 28032.336 28032.336 -121.36734 -121.36734 141000 -10455.15 -10455.15 -10525.387 -10525.387 271.82406 271.82406 28012.554 28012.554 828.71094 828.71094 Loop time of 88.8056 on 1 procs for 1000 steps with 2000 atoms Performance: 0.973 ns/day, 24.668 hours/ns, 11.261 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.649 | 88.649 | 88.649 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053307 | 0.053307 | 0.053307 | 0.0 | 0.06 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.091402 | 0.091402 | 0.091402 | 0.0 | 0.10 Other | | 0.01184 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324858.0 ave 324858 max 324858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324858 Ave neighs/atom = 162.42900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.994997870391, Press = -0.990979985827621 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -10455.15 -10455.15 -10525.387 -10525.387 271.82406 271.82406 28012.554 28012.554 828.71094 828.71094 142000 -10455.038 -10455.038 -10526.725 -10526.725 277.43451 277.43451 28057.531 28057.531 -1699.2584 -1699.2584 Loop time of 88.6409 on 1 procs for 1000 steps with 2000 atoms Performance: 0.975 ns/day, 24.622 hours/ns, 11.281 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.484 | 88.484 | 88.484 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0534 | 0.0534 | 0.0534 | 0.0 | 0.06 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.091677 | 0.091677 | 0.091677 | 0.0 | 0.10 Other | | 0.01208 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325438.0 ave 325438 max 325438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325438 Ave neighs/atom = 162.71900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.003114432035, Press = -0.406419758022195 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -10455.038 -10455.038 -10526.725 -10526.725 277.43451 277.43451 28057.531 28057.531 -1699.2584 -1699.2584 143000 -10453.082 -10453.082 -10523.914 -10523.914 274.12895 274.12895 27994.729 27994.729 1930.6452 1930.6452 Loop time of 90.2928 on 1 procs for 1000 steps with 2000 atoms Performance: 0.957 ns/day, 25.081 hours/ns, 11.075 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.155 | 90.155 | 90.155 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033443 | 0.033443 | 0.033443 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.092169 | 0.092169 | 0.092169 | 0.0 | 0.10 Other | | 0.01204 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324940.0 ave 324940 max 324940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324940 Ave neighs/atom = 162.47000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.012942878499, Press = -0.737398819628023 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -10453.082 -10453.082 -10523.914 -10523.914 274.12895 274.12895 27994.729 27994.729 1930.6452 1930.6452 144000 -10454.305 -10454.305 -10526.144 -10526.144 278.02557 278.02557 28071.225 28071.225 -2366.8441 -2366.8441 Loop time of 83.344 on 1 procs for 1000 steps with 2000 atoms Performance: 1.037 ns/day, 23.151 hours/ns, 11.998 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.201 | 83.201 | 83.201 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040424 | 0.040424 | 0.040424 | 0.0 | 0.05 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.090901 | 0.090901 | 0.090901 | 0.0 | 0.11 Other | | 0.01192 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325802.0 ave 325802 max 325802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325802 Ave neighs/atom = 162.90100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.025110358053, Press = -0.744956835831143 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -10454.305 -10454.305 -10526.144 -10526.144 278.02557 278.02557 28071.225 28071.225 -2366.8441 -2366.8441 145000 -10457.24 -10457.24 -10527.185 -10527.185 270.69538 270.69538 27993.445 27993.445 1736.0847 1736.0847 Loop time of 82.0383 on 1 procs for 1000 steps with 2000 atoms Performance: 1.053 ns/day, 22.788 hours/ns, 12.189 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.886 | 81.886 | 81.886 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03311 | 0.03311 | 0.03311 | 0.0 | 0.04 Output | 0.0002975 | 0.0002975 | 0.0002975 | 0.0 | 0.00 Modify | 0.10701 | 0.10701 | 0.10701 | 0.0 | 0.13 Other | | 0.01188 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324806.0 ave 324806 max 324806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324806 Ave neighs/atom = 162.40300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.024892560249, Press = -0.371080578428093 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -10457.24 -10457.24 -10527.185 -10527.185 270.69538 270.69538 27993.445 27993.445 1736.0847 1736.0847 146000 -10455.522 -10455.522 -10527.076 -10527.076 276.92008 276.92008 28040.841 28040.841 -871.63293 -871.63293 Loop time of 82.9949 on 1 procs for 1000 steps with 2000 atoms Performance: 1.041 ns/day, 23.054 hours/ns, 12.049 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.859 | 82.859 | 82.859 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033015 | 0.033015 | 0.033015 | 0.0 | 0.04 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.090997 | 0.090997 | 0.090997 | 0.0 | 0.11 Other | | 0.01198 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325770.0 ave 325770 max 325770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325770 Ave neighs/atom = 162.88500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.041545605371, Press = -0.952732391005937 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -10455.522 -10455.522 -10527.076 -10527.076 276.92008 276.92008 28040.841 28040.841 -871.63293 -871.63293 147000 -10457.228 -10457.228 -10526.199 -10526.199 266.92355 266.92355 28023.192 28023.192 83.58628 83.58628 Loop time of 82.6597 on 1 procs for 1000 steps with 2000 atoms Performance: 1.045 ns/day, 22.961 hours/ns, 12.098 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.463 | 82.463 | 82.463 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073299 | 0.073299 | 0.073299 | 0.0 | 0.09 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.11114 | 0.11114 | 0.11114 | 0.0 | 0.13 Other | | 0.01185 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325248.0 ave 325248 max 325248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325248 Ave neighs/atom = 162.62400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.049347409583, Press = -0.307589376820622 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -10457.228 -10457.228 -10526.199 -10526.199 266.92355 266.92355 28023.192 28023.192 83.58628 83.58628 148000 -10454.306 -10454.306 -10527.254 -10527.254 282.31327 282.31327 28009.725 28009.725 942.36543 942.36543 Loop time of 83.3017 on 1 procs for 1000 steps with 2000 atoms Performance: 1.037 ns/day, 23.139 hours/ns, 12.005 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.16 | 83.16 | 83.16 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033093 | 0.033093 | 0.033093 | 0.0 | 0.04 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.096148 | 0.096148 | 0.096148 | 0.0 | 0.12 Other | | 0.01213 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325416.0 ave 325416 max 325416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325416 Ave neighs/atom = 162.70800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.052905533634, Press = -0.986032646827203 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -10454.306 -10454.306 -10527.254 -10527.254 282.31327 282.31327 28009.725 28009.725 942.36543 942.36543 149000 -10457.948 -10457.948 -10527.185 -10527.185 267.95368 267.95368 28072.41 28072.41 -2645.3172 -2645.3172 Loop time of 80.6584 on 1 procs for 1000 steps with 2000 atoms Performance: 1.071 ns/day, 22.405 hours/ns, 12.398 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.521 | 80.521 | 80.521 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033058 | 0.033058 | 0.033058 | 0.0 | 0.04 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.092497 | 0.092497 | 0.092497 | 0.0 | 0.11 Other | | 0.01186 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325654.0 ave 325654 max 325654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325654 Ave neighs/atom = 162.82700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.052625644623, Press = -0.313008774601991 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -10457.948 -10457.948 -10527.185 -10527.185 267.95368 267.95368 28072.41 28072.41 -2645.3172 -2645.3172 150000 -10455.483 -10455.483 -10525.492 -10525.492 270.94387 270.94387 27984.538 27984.538 2358.6304 2358.6304 Loop time of 80.841 on 1 procs for 1000 steps with 2000 atoms Performance: 1.069 ns/day, 22.456 hours/ns, 12.370 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.703 | 80.703 | 80.703 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034548 | 0.034548 | 0.034548 | 0.0 | 0.04 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.091613 | 0.091613 | 0.091613 | 0.0 | 0.11 Other | | 0.01191 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324758.0 ave 324758 max 324758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324758 Ave neighs/atom = 162.37900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.054874969695, Press = -0.627467325108294 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -10455.483 -10455.483 -10525.492 -10525.492 270.94387 270.94387 27984.538 27984.538 2358.6304 2358.6304 151000 -10455.142 -10455.142 -10524.896 -10524.896 269.95412 269.95412 28044.679 28044.679 -885.81336 -885.81336 Loop time of 81.1978 on 1 procs for 1000 steps with 2000 atoms Performance: 1.064 ns/day, 22.555 hours/ns, 12.316 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.062 | 81.062 | 81.062 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032888 | 0.032888 | 0.032888 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.09087 | 0.09087 | 0.09087 | 0.0 | 0.11 Other | | 0.01181 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325786.0 ave 325786 max 325786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325786 Ave neighs/atom = 162.89300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.057409639125, Press = -0.648851548815959 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -10455.142 -10455.142 -10524.896 -10524.896 269.95412 269.95412 28044.679 28044.679 -885.81336 -885.81336 152000 -10453.744 -10453.744 -10524.506 -10524.506 273.85517 273.85517 28008.962 28008.962 1030.9318 1030.9318 Loop time of 81.8622 on 1 procs for 1000 steps with 2000 atoms Performance: 1.055 ns/day, 22.739 hours/ns, 12.216 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.726 | 81.726 | 81.726 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033257 | 0.033257 | 0.033257 | 0.0 | 0.04 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.090846 | 0.090846 | 0.090846 | 0.0 | 0.11 Other | | 0.01203 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324818.0 ave 324818 max 324818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324818 Ave neighs/atom = 162.40900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.052860979293, Press = -0.534732763760822 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -10453.744 -10453.744 -10524.506 -10524.506 273.85517 273.85517 28008.962 28008.962 1030.9318 1030.9318 153000 -10454.581 -10454.581 -10526.193 -10526.193 277.14481 277.14481 28049.704 28049.704 -1196.9956 -1196.9956 Loop time of 82.0849 on 1 procs for 1000 steps with 2000 atoms Performance: 1.053 ns/day, 22.801 hours/ns, 12.183 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.948 | 81.948 | 81.948 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033191 | 0.033191 | 0.033191 | 0.0 | 0.04 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.092041 | 0.092041 | 0.092041 | 0.0 | 0.11 Other | | 0.01212 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325398.0 ave 325398 max 325398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325398 Ave neighs/atom = 162.69900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.046600985133, Press = -0.81252880488053 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -10454.581 -10454.581 -10526.193 -10526.193 277.14481 277.14481 28049.704 28049.704 -1196.9956 -1196.9956 154000 -10454.83 -10454.83 -10525.702 -10525.702 274.28198 274.28198 28002.557 28002.557 1373.543 1373.543 Loop time of 77.1437 on 1 procs for 1000 steps with 2000 atoms Performance: 1.120 ns/day, 21.429 hours/ns, 12.963 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.008 | 77.008 | 77.008 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032926 | 0.032926 | 0.032926 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.091233 | 0.091233 | 0.091233 | 0.0 | 0.12 Other | | 0.01179 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325016.0 ave 325016 max 325016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325016 Ave neighs/atom = 162.50800 Neighbor list builds = 0 Dangerous builds = 0 28027.0128414329 LAMMPS calculation completed