LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.16485 3.16485 3.16485 Created orthogonal box = (0 0 0) to (31.6485 31.6485 31.6485) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.02163 secs Initial system volume: 31699.9931408946 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 = 8.1287 ghost atom cutoff = 8.1287 binsize = 4.06435, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.1287 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17454.576 -17454.576 -17519.988 -17519.988 253.15 253.15 31699.993 31699.993 2204.0256 2204.0256 1000 -17388.749 -17388.749 -17452.999 -17452.999 248.65116 248.65116 31772.571 31772.571 2342.3571 2342.3571 Loop time of 14.8273 on 1 procs for 1000 steps with 2000 atoms Performance: 5.827 ns/day, 4.119 hours/ns, 67.443 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.442 | 14.442 | 14.442 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14439 | 0.14439 | 0.14439 | 0.0 | 0.97 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22766 | 0.22766 | 0.22766 | 0.0 | 1.54 Other | | 0.01298 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17388.749 -17388.749 -17452.999 -17452.999 248.65116 248.65116 31772.571 31772.571 2342.3571 2342.3571 2000 -17387.29 -17387.29 -17449.489 -17449.489 240.71789 240.71789 31819.957 31819.957 -2136.0388 -2136.0388 Loop time of 14.1216 on 1 procs for 1000 steps with 2000 atoms Performance: 6.118 ns/day, 3.923 hours/ns, 70.814 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.798 | 13.798 | 13.798 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083853 | 0.083853 | 0.083853 | 0.0 | 0.59 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.20734 | 0.20734 | 0.20734 | 0.0 | 1.47 Other | | 0.03281 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274428 ave 274428 max 274428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274428 Ave neighs/atom = 137.214 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17387.29 -17387.29 -17449.489 -17449.489 240.71789 240.71789 31819.957 31819.957 -2136.0388 -2136.0388 3000 -17390.907 -17390.907 -17456.158 -17456.158 252.52701 252.52701 31830.869 31830.869 -3897.5089 -3897.5089 Loop time of 13.5315 on 1 procs for 1000 steps with 2000 atoms Performance: 6.385 ns/day, 3.759 hours/ns, 73.902 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.244 | 13.244 | 13.244 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073694 | 0.073694 | 0.073694 | 0.0 | 0.54 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.16279 | 0.16279 | 0.16279 | 0.0 | 1.20 Other | | 0.05103 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274258 ave 274258 max 274258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274258 Ave neighs/atom = 137.129 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17390.907 -17390.907 -17456.158 -17456.158 252.52701 252.52701 31830.869 31830.869 -3897.5089 -3897.5089 4000 -17387.063 -17387.063 -17455.654 -17455.654 265.4517 265.4517 31766.783 31766.783 2495.6311 2495.6311 Loop time of 13.8789 on 1 procs for 1000 steps with 2000 atoms Performance: 6.225 ns/day, 3.855 hours/ns, 72.052 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.624 | 13.624 | 13.624 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034004 | 0.034004 | 0.034004 | 0.0 | 0.25 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.20816 | 0.20816 | 0.20816 | 0.0 | 1.50 Other | | 0.01289 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274196 ave 274196 max 274196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274196 Ave neighs/atom = 137.098 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17387.063 -17387.063 -17455.654 -17455.654 265.4517 265.4517 31766.783 31766.783 2495.6311 2495.6311 5000 -17389.263 -17389.263 -17451.485 -17451.485 240.80617 240.80617 31771.478 31771.478 2447.1874 2447.1874 Loop time of 14.2153 on 1 procs for 1000 steps with 2000 atoms Performance: 6.078 ns/day, 3.949 hours/ns, 70.347 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task k timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.244 | 14.244 | 14.244 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052003 | 0.052003 | 0.052003 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19719 | 0.19719 | 0.19719 | 0.0 | 1.36 Other | | 0.01265 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275680 ave 275680 max 275680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275680 Ave neighs/atom = 137.84 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.088688580624, Press = 254.291944825069 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17347.424 -17347.424 -17431.428 -17431.428 325.10445 325.10445 31839.448 31839.448 -1286.1498 -1286.1498 6000 -17345.63 -17345.63 -17428.437 -17428.437 320.46823 320.46823 31802.501 31802.501 2330.2361 2330.2361 Loop time of 13.0767 on 1 procs for 1000 steps with 2000 atoms Performance: 6.607 ns/day, 3.632 hours/ns, 76.472 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.828 | 12.828 | 12.828 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054494 | 0.054494 | 0.054494 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18201 | 0.18201 | 0.18201 | 0.0 | 1.39 Other | | 0.01247 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275348 ave 275348 max 275348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275348 Ave neighs/atom = 137.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.480120612059, Press = 26.1261080769369 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17345.63 -17345.63 -17428.437 -17428.437 320.46823 320.46823 31802.501 31802.501 2330.2361 2330.2361 7000 -17348.545 -17348.545 -17433.445 -17433.445 328.57016 328.57016 31798.643 31798.643 2681.2156 2681.2156 Loop time of 13.7978 on 1 procs for 1000 steps with 2000 atoms Performance: 6.262 ns/day, 3.833 hours/ns, 72.475 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.469 | 13.469 | 13.469 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093938 | 0.093938 | 0.093938 | 0.0 | 0.68 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15196 | 0.15196 | 0.15196 | 0.0 | 1.10 Other | | 0.08285 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 FullNghs: 274350 ave 274350 max 274350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274350 Ave neighs/atom = 137.175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.20113287619, Press = -29.5040999675814 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17389.486 -17389.486 -17453.865 -17453.865 249.1506 249.1506 31804.052 31804.052 -914.20305 -914.20305 8000 -17389.075 -17389.075 -17451.033 -17451.033 239.78262 239.78262 31800.692 31800.692 -618.51834 -618.51834 Loop time of 13.2778 on 1 procs for 1000 steps with 2000 atoms Performance: 6.507 ns/day, 3.688 hours/ns, 75.314 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.96 | 12.96 | 12.96 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053764 | 0.053764 | 0.053764 | 0.0 | 0.40 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.21093 | 0.21093 | 0.21093 | 0.0 | 1.59 Other | | 0.05266 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274312 ave 274312 max 274312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274312 Ave neighs/atom = 137.156 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.223377846478, Press = 4.07596428796761 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17389.075 -17389.075 -17451.033 -17451.033 239.78262 239.78262 31800.692 31800.692 -618.51834 -618.51834 9000 -17390.508 -17390.508 -17453.162 -17453.162 242.47581 242.47581 31787.239 31787.239 616.07246 616.07246 Loop time of 13.2841 on 1 procs for 1000 steps with 2000 atoms Performance: 6.504 ns/day, 3.690 hours/ns, 75.278 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.926 | 12.926 | 12.926 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13414 | 0.13414 | 0.13414 | 0.0 | 1.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.21085 | 0.21085 | 0.21085 | 0.0 | 1.59 Other | | 0.01276 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274520 ave 274520 max 274520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274520 Ave neighs/atom = 137.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.577707044887, Press = -17.1220151348708 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17390.508 -17390.508 -17453.162 -17453.162 242.47581 242.47581 31787.239 31787.239 616.07246 616.07246 10000 -17388.47 -17388.47 -17453.443 -17453.443 251.4505 333.70868 333.70868 31851.384 31851.384 -2645.9549 -2645.9549 Loop time of 12.7036 on 1 procs for 1000 steps with 2000 atoms Performance: 6.801 ns/day, 3.529 hours/ns, 78.718 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.39 | 12.39 | 12.39 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095389 | 0.095389 | 0.095389 | 0.0 | 0.75 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.20518 | 0.20518 | 0.20518 | 0.0 | 1.62 Other | | 0.01263 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275608 ave 275608 max 275608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275608 Ave neighs/atom = 137.804 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.466943093477, Press = -7.25297098542301 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17348.143 -17348.143 -17434.371 -17434.371 333.70868 333.70868 31851.384 31851.384 -2645.9549 -2645.9549 11000 -17343.712 -17343.712 -17428.583 -17428.583 328.46237 328.46237 31853.577 31853.577 -2392.9563 -2392.9563 Loop time of 13.5666 on 1 procs for 1000 steps with 2000 atoms Performance: 6.369 ns/day, 3.769 hours/ns, 73.710 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.258 | 13.258 | 13.258 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034861 | 0.034861 | 0.034861 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26096 | 0.26096 | 0.26096 | 0.0 | 1.92 Other | | 0.01264 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275224 ave 275224 max 275224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275224 Ave neighs/atom = 137.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.91681835583, Press = -3.61121195528535 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17343.712 -17343.712 -17428.583 -17428.583 328.46237 328.46237 31853.577 31853.577 -2392.9563 -2392.9563 12000 -17346.134 -17346.134 -17432.072 -17432.072 332.587 332.587 31832.866 31832.866 -809.3173 -809.3173 Loop time of 13.1078 on 1 procs for 1000 steps with 2000 atoms Performance: 6.591 ns/day, 3.641 hours/ns, 76.290 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.856 | 12.856 | 12.856 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056248 | 0.056248 | 0.056248 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16285 | 0.16285 | 0.16285 | 0.0 | 1.24 Other | | 0.03273 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275470 ave 275470 max 275470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275470 Ave neighs/atom = 137.735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.940322668712, Press = 3.36167863624941 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17346.134 -17346.134 -17432.072 -17432.072 332.587 332.587 31832.866 31832.866 -809.3173 -809.3173 13000 -17348.686 -17348.686 -17434.543 -17434.543 332.27676 332.27676 31841.125 31841.125 -1936.8955 -1936.8955 Loop time of 13.2958 on 1 procs for 1000 steps with 2000 atoms Performance: 6.498 ns/day, 3.693 hours/ns, 75.212 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.947 | 12.947 | 12.947 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13518 | 0.13518 | 0.13518 | 0.0 | 1.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20101 | 0.20101 | 0.20101 | 0.0 | 1.51 Other | | 0.01254 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275718 ave 275718 max 275718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275718 Ave neighs/atom = 137.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.91110188234, Press = 2.26937163660701 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17348.686 -17348.686 -17434.543 -17434.543 332.27676 332.27676 31841.125 31841.125 -1936.8955 -1936.8955 14000 -17345.664 -17345.664 -17432.554 -17432.554 336.27212 336.27212 31852.216 31852.216 -2439.9567 -2439.9567 Loop time of 13.6763 on 1 procs for 1000 steps with 2000 atoms Performance: 6.318 ns/day, 3.799 hours/ns, 73.119 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.227 | 13.227 | 13.227 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064792 | 0.064792 | 0.064792 | 0.0 | 0.47 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.37149 | 0.37149 | 0.37149 | 0.0 | 2.72 Other | | 0.01259 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275304 ave 275304 max 275304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275304 Ave neighs/atom = 137.652 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.130810493028, Press = 7.04405783431145 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17345.664 -17345.664 -17432.554 -17432.554 336.27212 336.27212 31852.216 31852.216 -2439.9567 -2439.9567 15000 -17347.482 -17347.482 -17432.249 -17432.249 328.0557 328.0557 31812.536 31812.536 1092.1284 1092.1284 Loop time of 12.7075 on 1 procs for 1000 steps with 2000 atoms Performance: 6.799 ns/day, 3.530 hours/ns, 78.694 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.368 | 12.368 | 12.368 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13458 | 0.13458 | 0.13458 | 0.0 | 1.06 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19196 | 0.19196 | 0.19196 | 0.0 | 1.51 Other | | 0.01243 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275246 ave 275246 max 275246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275246 Ave neighs/atom = 137.623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.961840551477, Press = 13.0621050135148 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17347.482 -17347.482 -17432.249 -17432.249 328.0557 328.0557 31812.536 31812.536 1092.1284 1092.1284 16000 -17348.327 -17348.327 -17434.014 -17434.014 331.61915 331.61915 31787.202 31787.202 3356.8364 3356.8364 Loop time of 12.271 on 1 procs for 1000 steps with 2000 atoms Performance: 7.041 ns/day, 3.409 hours/ns, 81.493 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.033 | 12.033 | 12.033 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084519 | 0.084519 | 0.084519 | 0.0 | 0.69 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1308 | 0.1308 | 0.1308 | 0.0 | 1.07 Other | | 0.02309 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275956 ave 275956 max 275956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275956 Ave neighs/atom = 137.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.033400030401, Press = 6.41657862059791 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17348.327 -17348.327 -17434.014 -17434.014 331.61915 331.61915 31787.202 31787.202 3356.8364 3356.8364 17000 -17343.951 -17343.951 -17433.822 -17433.822 347.81179 347.81179 31810.22 31810.22 1419.4152 1419.4152 Loop time of 12.1693 on 1 procs for 1000 steps with 2000 atoms Performance: 7.100 ns/day, 3.380 hours/ns, 82.174 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.889 | 11.889 | 11.889 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05441 | 0.05441 | 0.05441 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15346 | 0.15346 | 0.15346 | 0.0 | 1.26 Other | | 0.07263 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275728 ave 275728 max 275728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275728 Ave neighs/atom = 137.864 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.816461666907, Press = 1.50965461695387 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17343.951 -17343.951 -17433.822 -17433.822 347.81179 347.81179 31810.22 31810.22 1419.4152 1419.4152 18000 -17346.137 -17346.137 -17431.408 -17431.408 330.00741 330.00741 31842.344 31842.344 -1493.9283 -1493.9283 Loop time of 12.381 on 1 procs for 1000 steps with 2000 atoms Performance: 6.978 ns/day, 3.439 hours/ns, 80.769 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.043 | 12.043 | 12.043 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094535 | 0.094535 | 0.094535 | 0.0 | 0.76 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23052 | 0.23052 | 0.23052 | 0.0 | 1.86 Other | | 0.01251 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275676 ave 275676 max 275676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275676 Ave neighs/atom = 137.838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.832178601848, Press = 2.07829582691331 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17346.137 -17346.137 -17431.408 -17431.408 330.00741 330.00741 31842.344 31842.344 -1493.9283 -1493.9283 19000 -17346.673 -17346.673 -17433.292 -17433.292 335.22447 335.22447 31828.96 31828.96 -357.84774 -357.84774 Loop time of 11.7644 on 1 procs for 1000 steps with 2000 atoms Performance: 7.344 ns/day, 3.268 hours/ns, 85.002 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.402 | 11.402 | 11.402 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13482 | 0.13482 | 0.13482 | 0.0 | 1.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17145 | 0.17145 | 0.17145 | 0.0 | 1.46 Other | | 0.05602 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275428 ave 275428 max 275428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275428 Ave neighs/atom = 137.714 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.120465537647, Press = 1.97369807200427 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17346.673 -17346.673 -17433.292 -17433.292 335.22447 335.22447 31828.96 31828.96 -357.84774 -357.84774 20000 -17344.233 -17344.233 -17430.369 -17430.369 333.35444 333.35444 31850.65 31850.65 -2223.0187 -2223.0187 Loop time of 11.8345 on 1 procs for 1000 steps with 2000 atoms Performance: 7.301 ns/day, 3.287 hours/ns, 84.499 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.496 | 11.496 | 11.496 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11443 | 0.11443 | 0.11443 | 0.0 | 0.97 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21162 | 0.21162 | 0.21162 | 0.0 | 1.79 Other | | 0.01266 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275356 ave 275356 max 275356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275356 Ave neighs/atom = 137.678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.074180058825, Press = 8.09548008579045 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17344.233 -17344.233 -17430.369 -17430.369 333.35444 333.35444 31850.65 31850.65 -2223.0187 -2223.0187 21000 -17348.632 -17348.632 -17436.163 -17436.163 338.75668 338.75668 31792.293 31792.293 2838.8525 2838.8525 Loop time of 12.0559 on 1 procs for 1000 steps with 2000 atoms Performance: 7.167 ns/day, 3.349 hours/ns, 82.947 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.789 | 11.789 | 11.789 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084293 | 0.084293 | 0.084293 | 0.0 | 0.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13051 | 0.13051 | 0.13051 | 0.0 | 1.08 Other | | 0.05253 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275670 ave 275670 max 275670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275670 Ave neighs/atom = 137.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.180283779317, Press = 6.92809565062674 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17348.632 -17348.632 -17436.163 -17436.163 338.75668 338.75668 31792.293 31792.293 2838.8525 2838.8525 22000 -17344.818 -17344.818 -17431.38 -17431.38 335.00469 335.00469 31786.782 31786.782 3737.0991 3737.0991 Loop time of 12.0852 on 1 procs for 1000 steps with 2000 atoms Performance: 7.149 ns/day, 3.357 hours/ns, 82.746 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.826 | 11.826 | 11.826 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11483 | 0.11483 | 0.11483 | 0.0 | 0.95 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13166 | 0.13166 | 0.13166 | 0.0 | 1.09 Other | | 0.01245 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275402 ave 275402 max 275402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275402 Ave neighs/atom = 137.701 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.16582168046, Press = 2.56944862076127 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17344.818 -17344.818 -17431.38 -17431.38 335.00469 335.00469 31786.782 31786.782 3737.0991 3737.0991 23000 -17345.89 -17345.89 -17432.794 -17432.794 336.32868 336.32868 31810.438 31810.438 1361.5765 1361.5765 Loop time of 11.1145 on 1 procs for 1000 steps with 2000 atoms Performance: 7.774 ns/day, 3.087 hours/ns, 89.973 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.895 | 10.895 | 10.895 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074746 | 0.074746 | 0.074746 | 0.0 | 0.67 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11193 | 0.11193 | 0.11193 | 0.0 | 1.01 Other | | 0.03258 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276006 ave 276006 max 276006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276006 Ave neighs/atom = 138.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.092462705762, Press = -0.225672617955615 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17345.89 -17345.89 -17432.794 -17432.794 336.32868 336.32868 31810.438 31810.438 1361.5765 1361.5765 24000 -17349.602 -17349.602 -17434.751 -17434.751 329.53364 329.53364 31802.966 31802.966 1871.8603 1871.8603 Loop time of 11.2092 on 1 procs for 1000 steps with 2000 atoms Performance: 7.708 ns/day, 3.114 hours/ns, 89.212 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.987 | 10.987 | 10.987 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03437 | 0.03437 | 0.03437 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15505 | 0.15505 | 0.15505 | 0.0 | 1.38 Other | | 0.03232 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275580 ave 275580 max 275580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275580 Ave neighs/atom = 137.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.979602296894, Press = 1.18677081748092 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17349.602 -17349.602 -17434.751 -17434.751 329.53364 329.53364 31802.966 31802.966 1871.8603 1871.8603 25000 -17345.37 -17345.37 -17433.266 -17433.266 340.16769 340.16769 31816.75 31816.75 767.66207 767.66207 Loop time of 11.3493 on 1 procs for 1000 steps with 2000 atoms Performance: 7.613 ns/day, 3.153 hours/ns, 88.111 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.971 | 10.971 | 10.971 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074334 | 0.074334 | 0.074334 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29191 | 0.29191 | 0.29191 | 0.0 | 2.57 Other | | 0.01251 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275550 ave 275550 max 275550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275550 Ave neighs/atom = 137.775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.880750396505, Press = 1.40074675258093 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17345.37 -17345.37 -17433.266 -17433.266 340.16769 340.16769 31816.75 31816.75 767.66207 767.66207 26000 -17350.152 -17350.152 -17433.367 -17433.367 322.05065 322.05065 31827.391 31827.391 -363.73771 -363.73771 Loop time of 11.189 on 1 procs for 1000 steps with 2000 atoms Performance: 7.722 ns/day, 3.108 hours/ns, 89.374 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.932 | 10.932 | 10.932 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053689 | 0.053689 | 0.053689 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19098 | 0.19098 | 0.19098 | 0.0 | 1.71 Other | | 0.01226 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275598 ave 275598 max 275598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275598 Ave neighs/atom = 137.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870158178819, Press = 1.20947286775526 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17350.152 -17350.152 -17433.367 -17433.367 322.05065 322.05065 31827.391 31827.391 -363.73771 -363.73771 27000 -17348.071 -17348.071 -17431.138 -17431.138 321.47917 321.47917 31796.718 31796.718 2797.9563 2797.9563 Loop time of 11.3265 on 1 procs for 1000 steps with 2000 atoms Performance: 7.628 ns/day, 3.146 hours/ns, 88.289 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.078 | 11.078 | 11.078 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054351 | 0.054351 | 0.054351 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16121 | 0.16121 | 0.16121 | 0.0 | 1.42 Other | | 0.03247 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275466 ave 275466 max 275466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275466 Ave neighs/atom = 137.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.950200530776, Press = 2.05915762001303 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17348.071 -17348.071 -17431.138 -17431.138 321.47917 321.47917 31796.718 31796.718 2797.9563 2797.9563 28000 -17342.984 -17342.984 -17432.347 -17432.347 345.84607 345.84607 31786.557 31786.557 3807.2096 3807.2096 Loop time of 11.3332 on 1 procs for 1000 steps with 2000 atoms Performance: 7.624 ns/day, 3.148 hours/ns, 88.237 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.924 | 10.924 | 10.924 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094543 | 0.094543 | 0.094543 | 0.0 | 0.83 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26224 | 0.26224 | 0.26224 | 0.0 | 2.31 Other | | 0.05252 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275930 ave 275930 max 275930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275930 Ave neighs/atom = 137.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.045312456422, Press = -0.700496024760263 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17342.984 -17342.984 -17432.347 -17432.347 345.84607 345.84607 31786.557 31786.557 3807.2096 3807.2096 29000 -17347.544 -17347.544 -17434.97 -17434.97 338.34747 338.34747 31824.715 31824.715 -213.12509 -213.12509 Loop time of 11.2217 on 1 procs for 1000 steps with 2000 atoms Performance: 7.699 ns/day, 3.117 hours/ns, 89.113 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.964 | 10.964 | 10.964 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054249 | 0.054249 | 0.054249 | 0.0 | 0.48 Output | 2.2888e-05 | 2.2888e-05 | 2.2888 3.2187e-05 | 0.0 | 0.00 Modify | 0.24214 | 0.24214 | 0.24214 | 0.0 | 2.13 Other | | 0.01254 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274800 ave 274800 max 274800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274800 Ave neighs/atom = 137.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.583579097977, Press = 0.604102648740328 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17366.673 -17366.673 -17444.329 -17444.329 300.53787 300.53787 31830.866 31830.866 -2126.1857 -2126.1857 30000 -17369.686 -17369.686 -17442.875 -17442.875 283.24916 283.24916 31781.732 31781.732 2643.4169 2643.4169 Loop time of 11.3723 on 1 procs for 1000 steps with 2000 atoms Performance: 7.597 ns/day, 3.159 hours/ns, 87.933 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.172 | 11.172 | 11.172 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034532 | 0.034532 | 0.034532 | 0.0 | 0.30 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1317 | 0.1317 | 0.1317 | 0.0 | 1.16 Other | | 0.03362 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274730 ave 274730 max 274730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274730 Ave neighs/atom = 137.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.556090174243, Press = 0.852947753368327 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17369.686 -17369.686 -17442.875 -17442.875 283.24916 283.24916 31781.732 31781.732 2643.4169 2643.4169 31000 -17368.38 -17368.38 -17444.407 -17444.407 294.23391 294.23391 31823.693 31823.693 -1460.2017 -1460.2017 Loop time of 11.4026 on 1 procs for 1000 steps with 2000 atoms Performance: 7.577 ns/day, 3.167 hours/ns, 87.699 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.072 | 11.072 | 11.072 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084821 | 0.084821 | 0.084821 | 0.0 | 0.74 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.23279 | 0.23279 | 0.23279 | 0.0 | 2.04 Other | | 0.01271 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275202 ave 275202 max 275202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275202 Ave neighs/atom = 137.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.556915610692, Press = -0.411776327092266 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17368.38 -17368.38 -17444.407 -17444.407 294.23391 294.23391 31823.693 31823.693 -1460.2017 -1460.2017 32000 -17369.979 -17369.979 -17445.512 -17445.512 292.31914 292.31914 31795.839 31795.839 827.2625 827.2625 Loop time of 10.989 on 1 procs for 1000 steps with 2000 atoms Performance: 7.862 ns/day, 3.052 hours/ns, 91.000 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.618 | 10.618 | 10.618 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084668 | 0.084668 | 0.084668 | 0.0 | 0.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2537 | 0.2537 | 0.2537 | 0.0 | 2.31 Other | | 0.03257 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274766 ave 274766 max 274766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274766 Ave neighs/atom = 137.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.554505506794, Press = 0.0449292034346682 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17369.979 -17369.979 -17445.512 -17445.512 292.31914 292.31914 31795.839 31795.839 827.2625 827.2625 33000 -17368.152 -17368.152 -17444.132 -17444.132 294.05261 294.05261 31819.041 31819.041 -1068.0344 -1068.0344 Loop time of 10.7693 on 1 procs for 1000 steps with 2000 atoms Performance: 8.023 ns/day, 2.991 hours/ns, 92.857 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.377 | 10.377 | 10.377 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088869 | 0.088869 | 0.088869 | 0.0 | 0.83 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.29056 | 0.29056 | 0.29056 | 0.0 | 2.70 Other | | 0.01245 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275016 ave 275016 max 275016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275016 Ave neighs/atom = 137.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.461112122238, Press = -0.15738708742154 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17368.152 -17368.152 -17444.132 -17444.132 294.05261 294.05261 31819.041 31819.041 -1068.0344 -1068.0344 34000 -17365.853 -17365.853 -17443.896 -17443.896 302.03582 302.03582 31823.621 31823.621 -1330.2854 -1330.2854 Loop time of 11.2202 on 1 procs for 1000 steps with 2000 atoms Performance: 7.700 ns/day, 3.117 hours/ns, 89.125 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.86 | 10.86 | 10.86 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03448 | 0.03448 | 0.03448 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25287 | 0.25287 | 0.25287 | 0.0 | 2.25 Other | | 0.07261 | | | 0.65 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274812 ave 274812 max 274812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274812 Ave neighs/atom = 137.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.483369583258, Press = 0.0465378903621994 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17365.853 -17365.853 -17443.896 -17443.896 302.03582 302.03582 31823.621 31823.621 -1330.2854 -1330.2854 35000 -17366.681 -17366.681 -17443.75 -17443.75 298.26665 298.26665 31761.813 31761.813 4560.1817 4560.1817 Loop time of 11.1715 on 1 procs for 1000 steps with 2000 atoms Performance: 7.734 ns/day, 3.103 hours/ns, 89.514 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.932 | 10.932 | 10.932 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034571 | 0.034571 | 0.034571 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15214 | 0.15214 | 0.15214 | 0.0 | 1.36 Other | | 0.05248 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274548 ave 274548 max 274548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274548 Ave neighs/atom = 137.274 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.46751362581, Press = 1.24071511677379 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17366.681 -17366.681 -17443.75 -17443.75 298.26665 298.26665 31761.813 31761.813 4560.1817 4560.1817 36000 -17371.951 -17371.951 -17447.685 -17447.685 293.09826 293.09826 31833.963 31833.963 -2827.8536 -2827.8536 Loop time of 10.6848 on 1 procs for 1000 steps with 2000 atoms Performance: 8.086 ns/day, 2.968 hours/ns, 93.591 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.435 | 10.435 | 10.435 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034404 | 0.034404 | 0.034404 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18308 | 0.18308 | 0.18308 | 0.0 | 1.71 Other | | 0.03251 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275362 ave 275362 max 275362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275362 Ave neighs/atom = 137.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.422218444589, Press = -2.02858279386273 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17371.951 -17371.951 -17447.685 -17447.685 293.09826 293.09826 31833.963 31833.963 -2827.8536 -2827.8536 37000 -17367.31 -17367.31 -17442.931 -17442.931 292.65979 292.65979 31796.94 31796.94 1130.1999 1130.1999 Loop time of 11.1969 on 1 procs for 1000 steps with 2000 atoms Performance: 7.716 ns/day, 3.110 hours/ns, 89.311 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.894 | 10.894 | 10.894 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078962 | 0.078962 | 0.078962 | 0.0 | 0.71 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19177 | 0.19177 | 0.19177 | 0.0 | 1.71 Other | | 0.03245 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274422 ave 274422 max 274422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274422 Ave neighs/atom = 137.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.426300229843, Press = 0.6636909134029 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17367.31 -17367.31 -17442.931 -17442.931 292.65979 292.65979 31796.94 31796.94 1130.1999 1130.1999 38000 -17370.848 -17370.848 -17445.563 -17445.563 289.15422 289.15422 31828.719 31828.719 -2226.1595 -2226.1595 Loop time of 11.2449 on 1 procs for 1000 steps with 2000 atoms Performance: 7.684 ns/day, 3.124 hours/ns, 88.929 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.935 | 10.935 | 10.935 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075007 | 0.075007 | 0.075007 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18204 | 0.18204 | 0.18204 | 0.0 | 1.62 Other | | 0.05267 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275108 ave 275108 max 275108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275108 Ave neighs/atom = 137.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.450933140719, Press = -0.779520377394572 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17370.848 -17370.848 -17445.563 -17445.563 289.15422 289.15422 31828.719 31828.719 -2226.1595 -2226.1595 39000 -17363.227 -17363.227 -17443.697 -17443.697 311.42844 311.42844 31803.656 31803.656 688.30536 688.30536 Loop time of 10.7092 on 1 procs for 1000 steps with 2000 atoms Performance: 8.068 ns/day, 2.975 hours/ns, 93.377 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.41 | 10.41 | 10.41 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074586 | 0.074586 | 0.074586 | 0.0 | 0.70 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19168 | 0.19168 | 0.19168 | 0.0 | 1.79 Other | | 0.03269 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274658 ave 274658 max 274658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274658 Ave neighs/atom = 137.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.487182207026, Press = 0.837458799358176 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17363.227 -17363.227 -17443.697 -17443.697 311.42844 311.42844 31803.656 31803.656 688.30536 688.30536 40000 -17368.331 -17368.331 -17443.593 -17443.593 291.26917 291.26917 31802.168 31802.168 684.32494 684.32494 Loop time of 10.2647 on 1 procs for 1000 steps with 2000 atoms Performance: 8.417 ns/day, 2.851 hours/ns, 97.422 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9661 | 9.9661 | 9.9661 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15271 | 0.15271 | 0.15271 | 0.0 | 1.49 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13334 | 0.13334 | 0.13334 | 0.0 | 1.30 Other | | 0.01246 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274936 ave 274936 max 274936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274936 Ave neighs/atom = 137.468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.563326563116, Press = -0.414894279902182 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17368.331 -17368.331 -17443.593 -17443.593 291.26917 291.26917 31802.168 31802.168 684.32494 684.32494 41000 -17366.717 -17366.717 -17444.045 -17444.045 299.26639 299.26639 31809.187 31809.187 20.640133 20.640133 Loop time of 12.0961 on 1 procs for 1000 steps with 2000 atoms Performance: 7.143 ns/day, 3.360 hours/ns, 82.671 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.817 | 11.817 | 11.817 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054165 | 0.054165 | 0.054165 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21297 | 0.21297 | 0.21297 | 0.0 | 1.76 Other | | 0.01248 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274984 ave 274984 max 274984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274984 Ave neighs/atom = 137.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.553461868783, Press = -0.276166948165833 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17366.717 -17366.717 -17444.045 -17444.045 299.26639 299.26639 31809.187 31809.187 20.640133 20.640133 42000 -17368.74 -17368.74 -17443.321 -17443.321 288.63862 288.63862 31846.021 31846.021 -3554.7162 -3554.7162 Loop time of 13.9202 on 1 procs for 1000 steps with 2000 atoms Performance: 6.207 ns/day, 3.867 hours/ns, 71.838 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.522 | 13.522 | 13.522 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074729 | 0.074729 | 0.074729 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29113 | 0.29113 | 0.29113 | 0.0 | 2.09 Other | | 0.03242 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274890 ave 274890 max 274890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274890 Ave neighs/atom = 137.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.559485875273, Press = -0.0541923520117514 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17368.74 -17368.74 -17443.321 -17443.321 288.63862 288.63862 31846.021 31846.021 -3554.7162 -3554.7162 43000 -17367.108 -17367.108 -17442.391 -17442.391 291.35276 291.35276 31768.361 31768.361 3993.3144 3993.3144 Loop time of 15.0594 on 1 procs for 1000 steps with 2000 atoms Performance: 5.737 ns/day, 4.183 hours/ns, 66.404 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.735 | 14.735 | 14.735 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074136 | 0.074136 | 0.074136 | 0.0 | 0.49 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23851 | 0.23851 | 0.23851 | 0.0 | 1.58 Other | | 0.01206 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274724 ave 274724 max 274724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274724 Ave neighs/atom = 137.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.56632069005, Press = 0.243830710873802 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17367.108 -17367.108 -17442.391 -17442.391 291.35276 291.35276 31768.361 31768.361 3993.3144 3993.3144 44000 -17363.458 -17363.458 -17440.806 -17440.806 299.34709 299.34709 31839.356 31839.356 -2699.5434 -2699.5434 Loop time of 15.2048 on 1 procs for 1000 steps with 2000 atoms Performance: 5.682 ns/day, 4.224 hours/ns, 65.769 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.796 | 14.796 | 14.796 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13463 | 0.13463 | 0.13463 | 0.0 | 0.89 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.22189 | 0.22189 | 0.22189 | 0.0 | 1.46 Other | | 0.05228 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275402 ave 275402 max 275402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275402 Ave neighs/atom = 137.701 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.620077121118, Press = -0.051653273125751 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17363.458 -17363.458 -17440.806 -17440.806 299.34709 299.34709 31839.356 31839.356 -2699.5434 -2699.5434 45000 -17368.008 -17368.008 -17443.763 -17443.763 293.18008 293.18008 31809.229 31809.229 -37.359839 -37.359839 Loop time of 15.4189 on 1 procs for 1000 steps with 2000 atoms Performance: 5.604 ns/day, 4.283 hours/ns, 64.856 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.023 | 15.023 | 15.023 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073958 | 0.073958 | 0.073958 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28941 | 0.28941 | 0.28941 | 0.0 | 1.88 Other | | 0.03214 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275072 ave 275072 max 275072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275072 Ave neighs/atom = 137.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.695487435103, Press = -0.415086769480223 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17368.008 -17368.008 -17443.763 -17443.763 293.18008 293.18008 31809.229 31809.229 -37.359839 -37.359839 46000 -17366.679 -17366.679 -17442.136 -17442.136 292.03001 292.03001 31797.902 31797.902 1189.9572 1189.9572 Loop time of 14.9304 on 1 procs for 1000 steps with 2000 atoms Performance: 5.787 ns/day, 4.147 hours/ns, 66.977 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.594 | 14.594 | 14.594 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054022 | 0.054022 | 0.054022 | 0.0 | 0.36 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.24985 | 0.24985 | 0.24985 | 0.0 | 1.67 Other | | 0.03236 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274862 ave 274862 max 274862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274862 Ave neighs/atom = 137.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.694081916099, Press = 0.222333078502125 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17366.679 -17366.679 -17442.136 -17442.136 292.03001 292.03001 31797.902 31797.902 1189.9572 1189.9572 47000 -17371.096 -17371.096 -17444.775 -17444.775 285.14238 285.14238 31810.937 31810.937 -417.36841 -417.36841 Loop time of 14.6442 on 1 procs for 1000 steps with 2000 atoms Performance: 5.900 ns/day, 4.068 hours/ns, 68.286 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.428 | 14.428 | 14.428 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074285 | 0.074285 | 0.074285 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1227 | 0.1227 | 0.1227 | 0.0 | 0.84 Other | | 0.01912 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275188 ave 275188 max 275188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275188 Ave neighs/atom = 137.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.655321275076, Press = 0.249252286438386 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17371.096 -17371.096 -17444.775 -17444.775 285.14238 285.14238 31810.937 31810.937 -417.36841 -417.36841 48000 -17367.364 -17367.364 -17445.118 -17445.118 300.91931 300.91931 31803.686 31803.686 361.10265 361.10265 Loop time of 15.6149 on 1 procs for 1000 steps with 2000 atoms Performance: 5.533 ns/day, 4.337 hours/ns, 64.041 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.319 | 15.319 | 15.319 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074217 | 0.074217 | 0.074217 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18934 | 0.18934 | 0.18934 | 0.0 | 1.21 Other | | 0.03239 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274814 ave 274814 max 274814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274814 Ave neighs/atom = 137.407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.640673640673, Press = -0.436316368623822 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17367.364 -17367.364 -17445.118 -17445.118 300.91931 300.91931 31803.686 31803.686 361.10265 361.10265 49000 -17369.853 -17369.853 -17443.806 -17443.806 286.20616 286.20616 31812.248 31812.248 -329.79789 -329.79789 Loop time of 15.2871 on 1 procs for 1000 steps with 2000 atoms Performance: 5.652 ns/day, 4.246 hours/ns, 65.415 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.832 | 14.832 | 14.832 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073997 | 0.073997 | 0.073997 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3287 | 0.3287 | 0.3287 | 0.0 | 2.15 Other | | 0.05232 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274842 ave 274842 max 274842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274842 Ave neighs/atom = 137.421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.660826956642, Press = 0.489573851423572 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17369.853 -17369.853 -17443.806 -17443.806 286.20616 286.20616 31812.248 31812.248 -329.79789 -329.79789 50000 -17366.12 -17366.12 -17442.61 -17442.61 296.02327 296.02327 31792.209 31792.209 1601.2216 1601.2216 Loop time of 14.5504 on 1 procs for 1000 steps with 2000 atoms Performance: 5.938 ns/day, 4.042 hours/ns, 68.727 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.256 | 14.256 | 14.256 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053906 | 0.053906 | 0.053906 | 0.0 | 0.37 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20872 | 0.20872 | 0.20872 | 0.0 | 1.43 Other | | 0.03209 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274820 ave 274820 max 274820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274820 Ave neighs/atom = 137.41 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.675293025734, Press = -0.718181990023548 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17366.12 -17366.12 -17442.61 -17442.61 296.02327 296.02327 31792.209 31792.209 1601.2216 1601.2216 51000 -17369.148 -17369.148 -17443.242 -17443.242 286.74905 286.74905 31804.952 31804.952 362.68468 362.68468 Loop time of 15.5682 on 1 procs for 1000 steps with 2000 atoms Performance: 5.550 ns/day, 4.324 hours/ns, 64.234 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing n time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.972 | 14.972 | 14.972 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11058 | 0.11058 | 0.11058 | 0.0 | 0.72 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.31091 | 0.31091 | 0.31091 | 0.0 | 2.02 Other | | 0.01235 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275316 ave 275316 max 275316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275316 Ave neighs/atom = 137.658 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.960356561338, Press = -0.694847462015064 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17357.243 -17357.243 -17436.789 -17436.789 307.85088 307.85088 31851.42 31851.42 -3180.8554 -3180.8554 52000 -17355.468 -17355.468 -17436.589 -17436.589 313.94411 313.94411 31801.728 31801.728 1550.0933 1550.0933 Loop time of 15.5046 on 1 procs for 1000 steps with 2000 atoms Performance: 5.573 ns/day, 4.307 hours/ns, 64.497 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.108 | 15.108 | 15.108 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074026 | 0.074026 | 0.074026 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27017 | 0.27017 | 0.27017 | 0.0 | 1.74 Other | | 0.05246 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274870 ave 274870 max 274870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274870 Ave neighs/atom = 137.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.021379366714, Press = -0.388266286544484 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17355.468 -17355.468 -17436.589 -17436.589 313.94411 313.94411 31801.728 31801.728 1550.0933 1550.0933 53000 -17358.575 -17358.575 -17437.868 -17437.868 306.87025 306.87025 31764.764 31764.764 4966.9971 4966.9971 Loop time of 14.9419 on 1 procs for 1000 steps with 2000 atoms Performance: 5.782 ns/day, 4.151 hours/ns, 66.926 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.647 | 14.647 | 14.647 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053982 | 0.053982 | 0.053982 | 0.0 | 0.36 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.20843 | 0.20843 | 0.20843 | 0.0 | 1.39 Other | | 0.03251 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275558 0 0 FullNghs: 274886 ave 274886 max 274886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274886 Ave neighs/atom = 137.443 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.684032268826, Press = 0.503381334213382 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17367.664 -17367.664 -17446.565 -17446.565 305.35584 305.35584 31796.503 31796.503 941.40913 941.40913 54000 -17367.064 -17367.064 -17443.181 -17443.181 294.5791 294.5791 31810.786 31810.786 -119.28318 -119.28318 Loop time of 15.1376 on 1 procs for 1000 steps with 2000 atoms Performance: 5.708 ns/day, 4.205 hours/ns, 66.061 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.762 | 14.762 | 14.762 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053952 | 0.053952 | 0.053952 | 0.0 | 0.36 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2289 | 0.2289 | 0.2289 | 0.0 | 1.51 Other | | 0.09226 | | | 0.61 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274760 ave 274760 max 274760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274760 Ave neighs/atom = 137.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.660538675938, Press = -0.719737639165848 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17367.064 -17367.064 -17443.181 -17443.181 294.5791 294.5791 31810.786 31810.786 -119.28318 -119.28318 55000 -17363.637 -17363.637 -17441.101 -17441.101 299.79365 299.79365 31818.891 31818.891 -615.41666 -615.41666 Loop time of 14.9904 on 1 procs for 1000 steps with 2000 atoms Performance: 5.764 ns/day, 4.164 hours/ns, 66.709 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.583 | 14.583 | 14.583 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11483 | 0.11483 | 0.11483 | 0.0 | 0.77 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2601 | 0.2601 | 0.2601 | 0.0 | 1.74 Other | | 0.03224 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274892 ave 274892 max 274892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274892 Ave neighs/atom = 137.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.664309181305, Press = 0.32693672266444 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17363.637 -17363.637 -17441.101 -17441.101 299.79365 299.79365 31818.891 31818.891 -615.41666 -615.41666 56000 -17368.092 -17368.092 -17443.375 -17443.375 291.35537 291.35537 31787.018 31787.018 2191.7553 2191.7553 Loop time of 15.891 on 1 procs for 1000 steps with 2000 atoms Performance: 5.437 ns/day, 4.414 hours/ns, 62.929 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.425 | 15.425 | 15.425 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074069 | 0.074069 | 0.074069 | 0.0 | 0.47 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.35945 | 0.35945 | 0.35945 | 0.0 | 2.26 Other | | 0.03224 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274984 ave 274984 max 274984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274984 Ave neighs/atom = 137.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.708780063127, Press = -0.0476202200362307 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17368.092 -17368.092 -17443.375 -17443.375 291.35537 291.35537 31787.018 31787.018 2191.7553 2191.7553 57000 -17364.494 -17364.494 -17443.356 -17443.356 305.20361 305.20361 31850.781 31850.781 -3945.0115 -3945.0115 Loop time of 15.8251 on 1 procs for 1000 steps with 2000 atoms Performance: 5.460 ns/day, 4.396 hours/ns, 63.191 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.38 | 15.38 | 15.38 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11386 | 0.11386 | 0.11386 | 0.0 | 0.72 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29942 | 0.29942 | 0.29942 | 0.0 | 1.89 Other | | 0.03218 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275068 ave 275068 max 275068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275068 Ave neighs/atom = 137.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.758822795805, Press = 0.128786979811869 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17364.494 -17364.494 -17443.356 -17443.356 305.20361 305.20361 31850.781 31850.781 -3945.0115 -3945.0115 58000 -17367.824 -17367.824 -17445.249 -17445.249 299.64245 299.64245 31773.61 31773.61 3296.0147 3296.0147 Loop time of 14.0102 on 1 procs for 1000 steps with 2000 atoms Performance: 6.167 ns/day, 3.892 hours/ns, 71.377 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.684 | 13.684 | 13.684 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084074 | 0.084074 | 0.084074 | 0.0 | 0.60 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.20865 | 0.20865 | 0.20865 | 0.0 | 1.49 Other | | 0.03364 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274518 ave 274518 max 274518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274518 Ave neighs/atom = 137.259 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.779829761953, Press = 0.238684643911229 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17367.824 -17367.824 -17445.249 -17445.249 299.64245 299.64245 31773.61 31773.61 3296.0147 3296.0147 59000 -17369.585 -17369.585 -17444.146 -17444.146 288.56056 288.56056 31824.231 31824.231 -1755.0216 -1755.0216 Loop time of 14.3771 on 1 procs for 1000 steps with 2000 atoms Performance: 6.010 ns/day, 3.994 hours/ns, 69.555 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.98 | 13.98 | 13.98 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074141 | 0.074141 | 0.074141 | 0.0 | 0.52 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.29026 | 0.29026 | 0.29026 | 0.0 | 2.02 Other | | 0.03223 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275104 ave 275104 max 275104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275104 Ave neighs/atom = 137.552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.81528395028, Press = -0.143489642211699 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17369.585 -17369.585 -17444.146 -17444.146 288.56056 288.56056 31824.231 31824.231 -1755.0216 -1755.0216 60000 -17364.994 -17364.994 -17442.206 -17442.206 298.81844 298.81844 31798.815 31798.815 1092.9842 1092.9842 Loop time of 13.8706 on 1 procs for 1000 steps with 2000 atoms Performance: 6.229 ns/day, 3.853 hours/ns, 72.095 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.574 | 13.574 | 13.574 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094297 | 0.094297 | 0.094297 | 0.0 | 0.68 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14982 | 0.14982 | 0.14982 | 0.0 | 1.08 Other | | 0.05234 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274652 ave 274652 max 274652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274652 Ave neighs/atom = 137.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.83748963741, Press = -0.0909763961749327 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17364.994 -17364.994 -17442.206 -17442.206 298.81844 298.81844 31798.815 31798.815 1092.9842 1092.9842 61000 -17368.695 -17368.695 -17443.803 -17443.803 290.67628 290.67628 31809.268 31809.268 -103.13364 -103.13364 Loop time of 13.1216 on 1 procs for 1000 steps with 2000 atoms Performance: 6.585 ns/day, 3.645 hours/ns, 76.210 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.714 | 12.714 | 12.714 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17427 | 0.17427 | 0.17427 | 0.0 | 1.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20082 | 0.20082 | 0.20082 | 0.0 | 1.53 Other | | 0.0321 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275152 ave 275152 max 275152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275152 Ave neighs/atom = 137.576 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.872789449229, Press = -0.627618866299061 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17368.695 -17368.695 -17443.803 -17443.803 290.67628 290.67628 31809.268 31809.268 -103.13364 -103.13364 62000 -17366.713 -17366.713 -17444.213 -17444.213 299.93496 299.93496 31806.091 31806.091 165.49332 165.49332 Loop time of 12.8276 on 1 procs for 1000 steps with 2000 atoms Performance: 6.735 ns/day, 3.563 hours/ns, 77.957 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.531 | 12.531 | 12.531 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074364 | 0.074364 | 0.074364 | 0.0 | 0.58 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21043 | 0.21043 | 0.21043 | 0.0 | 1.64 Other | | 0.01218 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275020 ave 275020 max 275020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275020 Ave neighs/atom = 137.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.889499542616, Press = 0.371186248847572 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17366.713 -17366.713 -17444.213 -17444.213 299.93496 299.93496 31806.091 31806.091 165.49332 165.49332 63000 -17367.229 -17367.229 -17443.027 -17443.027 293.34897 293.34897 31814.408 31814.408 -431.77411 -431.77411 Loop time of 12.5578 on 1 procs for 1000 steps with 2000 atoms Performance: 6.880 ns/day, 3.488 hours/ns, 79.632 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.332 | 12.332 | 12.332 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063821 | 0.063821 | 0.063821 | 0.0 | 0.51 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13002 | 0.13002 | 0.13002 | 0.0 | 1.04 Other | | 0.0322 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274928 ave 274928 max 274928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274928 Ave neighs/atom = 137.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.848895766766, Press = -0.914690770875747 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17367.229 -17367.229 -17443.027 -17443.027 293.34897 293.34897 31814.408 31814.408 -431.77411 -431.77411 64000 -17370.027 -17370.027 -17445.758 -17445.758 293.08818 293.08818 31807.085 31807.085 -50.538345 -50.538345 Loop time of 13.5983 on 1 procs for 1000 steps with 2000 atoms Performance: 6.354 ns/day, 3.777 hours/ns, 73.539 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.362 | 13.362 | 13.362 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054108 | 0.054108 | 0.054108 | 0.0 | 0.40 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14994 | 0.14994 | 0.14994 | 0.0 | 1.10 Other | | 0.03221 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275046 ave 275046 max 275046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275046 Ave neighs/atom = 137.523 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.84622974873, Press = 0.552019877330123 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17370.027 -17370.027 -17445.758 -17445.758 293.08818 293.08818 31807.085 31807.085 -50.538345 -50.538345 65000 -17364.945 -17364.945 -17441.763 -17441.763 297.29602 297.29602 31820.411 31820.411 -921.71396 -921.71396 Loop time of 12.8947 on 1 procs for 1000 steps with 2000 atoms Performance: 6.700 ns/day, 3.582 hours/ns, 77.551 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.588 | 12.588 | 12.588 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083998 | 0.083998 | 0.083998 | 0.0 | 0.65 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21077 | 0.21077 | 0.21077 | 0.0 | 1.63 Other | | 0.01235 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274898 ave 274898 max 274898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274898 Ave neighs/atom = 137.449 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.849129112088, Press = -0.763490079089898 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17364.945 -17364.945 -17441.763 -17441.763 297.29602 297.29602 31820.411 31820.411 -921.71396 -921.71396 66000 -17369.311 -17369.311 -17444.155 -17444.155 289.65283 289.65283 31797.262 31797.262 991.07352 991.07352 Loop time of 12.8176 on 1 procs for 1000 steps with 2000 atoms Performance: 6.741 ns/day, 3.560 hours/ns, 78.018 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.561 | 12.561 | 12.561 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093843 | 0.093843 | 0.093843 | 0.0 | 0.73 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1498 | 0.1498 | 0.1498 | 0.0 | 1.17 Other | | 0.01262 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274956 ave 274956 max 274956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274956 Ave neighs/atom = 137.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.883682592105, Press = 0.384110098929056 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17369.311 -17369.311 -17444.155 -17444.155 289.65283 289.65283 31797.262 31797.262 991.07352 991.07352 67000 -17367.118 -17367.118 -17442.756 -17442.756 292.72708 292.72708 31801.078 31801.078 874.98833 874.98833 Loop time of 12.1147 on 1 procs for 1000 steps with 2000 atoms Performance: 7.132 ns/day, 3.365 hours/ns, 82.544 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.878 | 11.878 | 11.878 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054203 | 0.054203 | 0.054203 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15002 | 0.15002 | 0.15002 | 0.0 | 1.24 Other | | 0.03225 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275030 ave 275030 max 275030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275030 Ave neighs/atom = 137.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.922205356322, Press = -0.939836226936408 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17367.118 -17367.118 -17442.756 -17442.756 292.72708 292.72708 31801.078 31801.078 874.98833 874.98833 68000 -17369.291 -17369.291 -17443.031 -17443.031 285.38092 285.38092 31845.735 31845.735 -3508.9773 -3508.9773 Loop time of 11.8468 on 1 procs for 1000 steps with 2000 atoms Performance: 7.293 ns/day, 3.291 hours/ns, 84.411 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.53 | 11.53 | 11.53 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053939 | 0.053939 | 0.053939 | 0.0 | 0.46 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.21082 | 0.21082 | 0.21082 | 0.0 | 1.78 Other | | 0.05223 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274918 ave 274918 max 274918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274918 Ave neighs/atom = 137.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.954936567462, Press = 0.85261597626995 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17369.291 -17369.291 -17443.031 -17443.031 285.38092 285.38092 31845.735 31845.735 -3508.9773 -3508.9773 69000 -17369.106 -17369.106 -17442.639 -17442.639 284.5774 284.5774 31793.798 31793.798 1373.8092 1373.8092 Loop time of 11.8997 on 1 procs for 1000 steps with 2000 atoms Performance: 7.261 ns/day, 3.305 hours/ns, 84.036 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.643 | 11.643 | 11.643 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053904 | 0.053904 | 0.053904 | 0.0 | 0.45 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19053 | 0.19053 | 0.19053 | 0.0 | 1.60 Other | | 0.01214 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274640 ave 274640 max 274640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274640 Ave neighs/atom = 137.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.929844525682, Press = -0.329338509584514 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17369.106 -17369.106 -17442.639 -17442.639 284.5774 284.5774 31793.798 31793.798 1373.8092 1373.8092 70000 -17367.804 -17367.804 -17443.681 -17443.681 293.65227 293.65227 31827.157 31827.157 -1739.2785 -1739.2785 Loop time of 11.1314 on 1 procs for 1000 steps with 2000 atoms Performance: 7.762 ns/day, 3.092 hours/ns, 89.836 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.905 | 10.905 | 10.905 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053572 | 0.053572 | 0.053572 | 0.0 | 0.48 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16079 | 0.16079 | 0.16079 | 0.0 | 1.44 Other | | 0.01232 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275178 ave 275178 max 275178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275178 Ave neighs/atom = 137.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.915565808862, Press = 0.228594836898036 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17367.804 -17367.804 -17443.681 -17443.681 293.65227 293.65227 31827.157 31827.157 -1739.2785 -1739.2785 71000 -17366.133 -17366.133 -17440.692 -17440.692 288.55249 288.55249 31798.047 31798.047 1293.4628 1293.4628 Loop time of 11.0153 on 1 procs for 1000 steps with 2000 atoms Performance: 7.844 ns/day, 3.060 hours/ns, 90.783 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.778 | 10.778 | 10.778 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053922 | 0.053922 | 0.053922 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17083 | 0.17083 | 0.17083 | 0.0 | 1.55 Other | | 0.01228 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274788 ave 274788 max 274788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274788 Ave neighs/atom = 137.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.91938052971, Press = -0.489868063319244 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17366.133 -17366.133 -17440.692 -17440.692 288.55249 288.55249 31798.047 31798.047 1293.4628 1293.4628 72000 -17369.669 -17369.669 -17446.99 -17446.99 299.23993 299.23993 31803.087 31803.087 232.36761 232.36761 Loop time of 11.5609 on 1 procs for 1000 steps with 2000 atoms Performance: 7.473 ns/day, 3.211 hours/ns, 86.498 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.322 | 11.322 | 11.322 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054166 | 0.054166 | 0.054166 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13188 | 0.13188 | 0.13188 | 0.0 | 1.14 Other | | 0.05242 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275198 ave 275198 max 275198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275198 Ave neighs/atom = 137.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.896871384117, Press = 0.234170474192896 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17369.669 -17369.669 -17446.99 -17446.99 299.23993 299.23993 31803.087 31803.087 232.36761 232.36761 73000 -17367.457 -17367.457 -17442.751 -17442.751 291.39662 291.39662 31824.706 31824.706 -1425.0891 -1425.0891 Loop time of 11.9875 on 1 procs for 1000 steps with 2000 atoms Performance: 7.208 ns/day, 3.330 hours/ns, 83.420 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.631 | 11.631 | 11.631 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073765 | 0.073765 | 0.073765 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25056 | 0.25056 | 0.25056 | 0.0 | 2.09 Other | | 0.03219 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274676 ave 274676 max 274676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274676 Ave neighs/atom = 137.338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.881080462514, Press = -0.593618447836931 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17367.457 -17367.457 -17442.751 -17442.751 291.39662 291.39662 31824.706 31824.706 -1425.0891 -1425.0891 74000 -17369.641 -17369.641 -17444.666 -17444.666 290.35695 290.35695 31774.871 31774.871 2973.6155 2973.6155 Loop time of 11.1459 on 1 procs for 1000 steps with 2000 atoms Performance: 7.752 ns/day, 3.096 hours/ns, 89.719 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.93 | 10.93 | 10.93 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073793 | 0.073793 | 0.073793 | 0.0 | 0.66 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.1303 | 0.1303 | 0.1303 | 0.0 | 1.17 Other | | 0.01212 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274746 ave 274746 max 274746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274746 Ave neighs/atom = 137.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.852283867818, Press = 0.715721111733976 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17369.641 -17369.641 -17444.666 -17444.666 290.35695 290.35695 31774.871 31774.871 2973.6155 2973.6155 75000 -17364.546 -17364.546 -17441.682 -17441.682 298.52606 298.52606 31832.257 31832.257 -2025.2065 -2025.2065 Loop time of 11.8634 on 1 procs for 1000 steps with 2000 atoms Performance: 7.283 ns/day, 3.295 hours/ns, 84.293 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.635 | 11.635 | 11.635 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053813 | 0.053813 | 0.053813 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16182 | 0.16182 | 0.16182 | 0.0 | 1.36 Other | | 0.01243 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275252 ave 275252 max 275252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275252 Ave neighs/atom = 137.626 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.878395416931, Press = -0.559995823400046 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17364.546 -17364.546 -17441.682 -17441.682 298.52606 298.52606 31832.257 31832.257 -2025.2065 -2025.2065 76000 -17368.823 -17368.823 -17444.742 -17444.742 293.81801 293.81801 31786.177 31786.177 2056.9878 2056.9878 Loop time of 12.4611 on 1 procs for 1000 steps with 2000 atoms Performance: 6.934 ns/day, 3.461 hours/ns, 80.250 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.194 | 12.194 | 12.194 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054 | 0.054 | 0.054 | 0.0 | 0.43 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20085 | 0.20085 | 0.20085 | 0.0 | 1.61 Other | | 0.01215 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274970 ave 274970 max 274970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274970 Ave neighs/atom = 137.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.907077580499, Press = 0.374000834401389 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17368.823 -17368.823 -17444.742 -17444.742 293.81801 293.81801 31786.177 31786.177 2056.9878 2056.9878 77000 -17368.379 -17368.379 -17444.074 -17444.074 292.94788 292.94788 31823.708 31823.708 -1443.6324 -1443.6324 Loop time of 12.1386 on 1 procs for 1000 steps with 2000 atoms Performance: 7.118 ns/day, 3.372 hours/ns, 82.382 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.922 | 11.922 | 11.922 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053391 | 0.053391 | 0.053391 | 0.0 | 0.44 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13069 | 0.13069 | 0.13069 | 0.0 | 1.08 Other | | 0.03222 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275120 ave 275120 max 275120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275120 Ave neighs/atom = 137.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.911042289559, Press = -0.531358298434345 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17368.379 -17368.379 -17444.074 -17444.074 292.94788 292.94788 31823.708 31823.708 -1443.6324 -1443.6324 78000 -17367.682 -17367.682 -17442.081 -17442.081 287.93083 287.93083 31821.303 31821.303 -1181.1738 -1181.1738 Loop time of 11.9107 on 1 procs for 1000 steps with 2000 atoms Performance: 7.254 ns/day, 3.309 hours/ns, 83.958 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.654 | 11.654 | 11.654 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074215 | 0.074215 | 0.074215 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17057 | 0.17057 | 0.17057 | 0.0 | 1.43 Other | | 0.01221 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274740 ave 274740 max 274740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274740 Ave neighs/atom = 137.37 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.879159914525, Press = 0.230364919936278 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17367.682 -17367.682 -17442.081 -17442.081 287.93083 287.93083 31821.303 31821.303 -1181.1738 -1181.1738 79000 -17370.219 -17370.219 -17443.827 -17443.827 284.87155 284.87155 31798.769 31798.769 880.81901 880.81901 Loop time of 10.1864 on 1 procs for 1000 steps with 2000 atoms Performance: 8.482 ns/day, 2.830 hours/ns, 98.170 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9301 | 9.9301 | 9.9301 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11355 | 0.11355 | 0.11355 | 0.0 | 1.11 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1305 | 0.1305 | 0.1305 | 0.0 | 1.28 Other | | 0.01225 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274918 ave 274918 max 274918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274918 Ave neighs/atom = 137.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.873845983011, Press = -0.311572976358242 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17370.219 -17370.219 -17443.827 -17443.827 284.87155 284.87155 31798.769 31798.769 880.81901 880.81901 80000 -17367.265 -17367.265 -17442.089 -17442.089 289.57757 289.57757 31790.258 31790.258 1900.163 1900.163 Loop time of 11.1301 on 1 procs for 1000 steps with 2000 atoms Performance: 7.763 ns/day, 3.092 hours/ns, 89.846 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.883 | 10.883 | 10.883 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053531 | 0.053531 | 0.053531 | 0.0 | 0.48 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16104 | 0.16104 | 0.16104 | 0.0 | 1.45 Other | | 0.03229 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275072 ave 275072 max 275072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275072 Ave neighs/atom = 137.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.837193397159, Press = 0.095584527636114 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17367.265 -17367.265 -17442.089 -17442.089 289.57757 289.57757 31790.258 31790.258 1900.163 1900.163 81000 -17369.303 -17369.303 -17443.751 -17443.751 288.12018 288.12018 31852.457 31852.457 -4213.7574 -4213.7574 Loop time of 10.4267 on 1 procs for 1000 steps with 2000 atoms Performance: 8.286 ns/day, 2.896 hours/ns, 95.908 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.173 | 10.173 | 10.173 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10973 | 0.10973 | 0.10973 | 0.0 | 1.05 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1313 | 0.1313 | 0.1313 | 0.0 | 1.26 Other | | 0.01242 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275158 ave 275158 max 275158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275158 Ave neighs/atom = 137.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.839963112995, Press = -0.373058989272671 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17369.303 -17369.303 -17443.751 -17443.751 288.12018 288.12018 31852.457 31852.457 -4213.7574 -4213.7574 82000 -17368.136 -17368.136 -17443.269 -17443.269 290.77303 290.77303 31766.028 31766.028 4087.5203 4087.5203 Loop time of 10.2529 on 1 procs for 1000 steps with 2000 atoms Performance: 8.427 ns/day, 2.848 hours/ns, 97.533 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.015 | 10.015 | 10.015 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093349 | 0.093349 | 0.093349 | 0.0 | 0.91 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11209 | 0.11209 | 0.11209 | 0.0 | 1.09 Other | | 0.03225 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274462 ave 274462 max 274462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274462 Ave neighs/atom = 137.231 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.833933081679, Press = 0.430541162094043 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17368.136 -17368.136 -17443.269 -17443.269 290.77303 290.77303 31766.028 31766.028 4087.5203 4087.5203 83000 -17369.028 -17369.028 -17441.866 -17441.866 281.88985 281.88985 31832.733 31832.733 -2117.6373 -2117.6373 Loop time of 11.1481 on 1 procs for 1000 steps with 2000 atoms Performance: 7.750 ns/day, 3.097 hours/ns, 89.702 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.951 | 10.951 | 10.951 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033508 | 0.033508 | 0.033508 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15161 | 0.15161 | 0.15161 | 0.0 | 1.36 Other | | 0.0122 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275406 ave 275406 max 275406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275406 Ave neighs/atom = 137.703 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.794537670035, Press = -0.244799054704955 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17369.028 -17369.028 -17441.866 -17441.866 281.88985 281.88985 31832.733 31832.733 -2117.6373 -2117.6373 84000 -17369.224 -17369.224 -17445.158 -17445.158 293.8709 293.8709 31775.848 31775.848 3061.1089 3061.1089 Loop time of 10.0291 on 1 procs for 1000 steps with 2000 atoms Performance: 8.615 ns/day, 2.786 hours/ns, 99.710 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.723 | 9.723 | 9.723 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063457 | 0.063457 | 0.063457 | 0.0 | 0.63 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23033 | 0.23033 | 0.23033 | 0.0 | 2.30 Other | | 0.01227 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274806 ave 274806 max 274806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274806 Ave neighs/atom = 137.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.789810732524, Press = 0.246540192631922 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17369.224 -17369.224 -17445.158 -17445.158 293.8709 293.8709 31775.848 31775.848 3061.1089 3061.1089 85000 -17370.557 -17370.557 -17445.24 -17445.24 289.03077 289.03077 31813.579 31813.579 -707.29982 -707.29982 Loop time of 11.1998 on 1 procs for 1000 steps with 2000 atoms Performance: 7.714 ns/day, 3.111 hours/ns, 89.287 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.88 | 10.88 | 10.88 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053941 | 0.053941 | 0.053941 | 0.0 | 0.48 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.21182 | 0.21182 | 0.21182 | 0.0 | 1.89 Other | | 0.05404 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275078 ave 275078 max 275078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275078 Ave neighs/atom = 137.539 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.769271841893, Press = -0.226000573533228 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17370.557 -17370.557 -17445.24 -17445.24 289.03077 289.03077 31813.579 31813.579 -707.29982 -707.29982 86000 -17368.385 -17368.385 -17444.005 -17444.005 292.65804 292.65804 31812.596 31812.596 -346.98198 -346.98198 Loop time of 10.6549 on 1 procs for 1000 steps with 2000 atoms Performance: 8.109 ns/day, 2.960 hours/ns, 93.854 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.338 | 10.338 | 10.338 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073804 | 0.073804 | 0.073804 | 0.0 | 0.69 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23127 | 0.23127 | 0.23127 | 0.0 | 2.17 Other | | 0.01226 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274688 ave 274688 max 274688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274688 Ave neighs/atom = 137.344 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.789492236624, Press = 0.4003679407067 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17368.385 -17368.385 -17444.005 -17444.005 292.65804 292.65804 31812.596 31812.596 -346.98198 -346.98198 87000 -17363.644 -17363.644 -17443.662 -17443.662 309.67808 309.67808 31798.659 31798.659 1105.5889 1105.5889 Loop time of 10.0265 on 1 procs for 1000 steps with 2000 atoms Performance: 8.617 ns/day, 2.785 hours/ns, 99.735 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7999 | 9.7999 | 9.7999 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053219 | 0.053219 | 0.053219 | 0.0 | 0.53 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16124 | 0.16124 | 0.16124 | 0.0 | 1.61 Other | | 0.01213 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274754 ave 274754 max 274754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274754 Ave neighs/atom = 137.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.805563451772, Press = -0.764280450510886 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17363.644 -17363.644 -17443.662 -17443.662 309.67808 309.67808 31798.659 31798.659 1105.5889 1105.5889 88000 -17368.369 -17368.369 -17441.272 -17441.272 282.14149 282.14149 31830.807 31830.807 -1936.8427 -1936.8427 Loop time of 10.552 on 1 procs for 1000 steps with 2000 atoms Performance: 8.188 ns/day, 2.931 hours/ns, 94.769 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.354 | 10.354 | 10.354 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033914 | 0.033914 | 0.033914 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15182 | 0.15182 | 0.15182 | 0.0 | 1.44 Other | | 0.01244 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274994 ave 274994 max 274994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274994 Ave neighs/atom = 137.497 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.840253016939, Press = 0.915119553569423 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17368.369 -17368.369 -17441.272 -17441.272 282.14149 282.14149 31830.807 31830.807 -1936.8427 -1936.8427 89000 -17364.717 -17364.717 -17444.066 -17444.066 307.09115 307.09115 31806.361 31806.361 187.78341 187.78341 Loop time of 9.93673 on 1 procs for 1000 steps with 2000 atoms Performance: 8.695 ns/day, 2.760 hours/ns, 100.637 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7602 | 9.7602 | 9.7602 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033468 | 0.033468 | 0.033468 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13088 | 0.13088 | 0.13088 | 0.0 | 1.32 Other | | 0.01212 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274828 ave 274828 max 274828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274828 Ave neighs/atom = 137.414 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.864438171039, Press = -0.471540050040107 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17364.717 -17364.717 -17444.066 -17444.066 307.09115 307.09115 31806.361 31806.361 187.78341 187.78341 90000 -17367.32 -17367.32 -17443.931 -17443.931 296.49288 296.49288 31829.256 31829.256 -2016.8616 -2016.8616 Loop time of 11.0146 on 1 procs for 1000 steps with 2000 atoms Performance: 7.844 ns/day, 3.060 hours/ns, 90.788 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.802 | 10.802 | 10.802 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033525 | 0.033525 | 0.033525 | 0.0 | 0.30 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12639 | 0.12639 | 0.12639 | 0.0 | 1.15 Other | | 0.05222 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274950 ave 274950 max 274950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274950 Ave neighs/atom = 137.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.852502477844, Press = 0.330771565601671 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17367.32 -17367.32 -17443.931 -17443.931 296.49288 296.49288 31829.256 31829.256 -2016.8616 -2016.8616 91000 -17370.434 -17370.434 -17445.466 -17445.466 290.38477 290.38477 31792.614 31792.614 1347.6322 1347.6322 Loop time of 9.92041 on 1 procs for 1000 steps with 2000 atoms Performance: 8.709 ns/day, 2.756 hours/ns, 100.802 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7232 | 9.7232 | 9.7232 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073453 | 0.073453 | 0.073453 | 0.0 | 0.74 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.11171 | 0.11171 | 0.11171 | 0.0 | 1.13 Other | | 0.012 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274808 ave 274808 max 274808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274808 Ave neighs/atom = 137.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.836673884549, Press = -0.0458065115250687 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17370.434 -17370.434 -17445.466 -17445.466 290.38477 290.38477 31792.614 31792.614 1347.6322 1347.6322 92000 -17366.159 -17366.159 -17442.731 -17442.731 296.34188 296.34188 31809.218 31809.218 61.786126 61.786126 Loop time of 10.622 on 1 procs for 1000 steps with 2000 atoms Performance: 8.134 ns/day, 2.951 hours/ns, 94.144 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.362 | 10.362 | 10.362 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054083 | 0.054083 | 0.054083 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17345 | 0.17345 | 0.17345 | 0.0 | 1.63 Other | | 0.03232 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274890 ave 274890 max 274890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274890 Ave neighs/atom = 137.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.816223220389, Press = 0.123419766284315 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17366.159 -17366.159 -17442.731 -17442.731 296.34188 296.34188 31809.218 31809.218 61.786126 61.786126 93000 -17367.857 -17367.857 -17443.256 -17443.256 291.80075 291.80075 31804.087 31804.087 507.6829 507.6829 Loop time of 10.7148 on 1 procs for 1000 steps with 2000 atoms Performance: 8.064 ns/day, 2.976 hours/ns, 93.329 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.559 | 10.559 | 10.559 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033144 | 0.033144 | 0.033144 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11091 | 0.11091 | 0.11091 | 0.0 | 1.04 Other | | 0.01201 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274910 ave 274910 max 274910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274910 Ave neighs/atom = 137.455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.81978432356, Press = -0.242805818666933 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17367.857 -17367.857 -17443.256 -17443.256 291.80075 291.80075 31804.087 31804.087 507.6829 507.6829 94000 -17366.138 -17366.138 -17443.689 -17443.689 300.12862 300.12862 31809.579 31809.579 -108.37615 -108.37615 Loop time of 11.1453 on 1 procs for 1000 steps with 2000 atoms Performance: 7.752 ns/day, 3.096 hours/ns, 89.724 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.778 | 10.778 | 10.778 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10352 | 0.10352 | 0.10352 | 0.0 | 0.93 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25189 | 0.25189 | 0.25189 | 0.0 | 2.26 Other | | 0.01221 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274946 ave 274946 max 274946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274946 Ave neighs/atom = 137.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.812908595033, Press = 0.308759165537996 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17366.138 -17366.138 -17443.689 -17443.689 300.12862 300.12862 31809.579 31809.579 -108.37615 -108.37615 95000 -17369.156 -17369.156 -17443.391 -17443.391 287.29738 287.29738 31808.668 31808.668 -64.280396 -64.280396 Loop time of 8.76018 on 1 procs for 1000 steps with 2000 atoms Performance: 9.863 ns/day, 2.433 hours/ns, 114.153 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5635 | 8.5635 | 8.5635 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033177 | 0.033177 | 0.033177 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15132 | 0.15132 | 0.15132 | 0.0 | 1.73 Other | | 0.01211 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274902 ave 274902 max 274902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274902 Ave neighs/atom = 137.451 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.795851012996, Press = -0.280344988980957 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17369.156 -17369.156 -17443.391 -17443.391 287.29738 287.29738 31808.668 31808.668 -64.280396 -64.280396 96000 -17364.211 -17364.211 -17442.249 -17442.249 302.01444 302.01444 31817.094 31817.094 -626.05355 -626.05355 Loop time of 10.463 on 1 procs for 1000 steps with 2000 atoms Performance: 8.258 ns/day, 2.906 hours/ns, 95.575 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.236 | 10.236 | 10.236 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033295 | 0.033295 | 0.033295 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15186 | 0.15186 | 0.15186 | 0.0 | 1.45 Other | | 0.04201 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275012 ave 275012 max 275012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275012 Ave neighs/atom = 137.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.803862469456, Press = 0.0798910086799717 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17364.211 -17364.211 -17442.249 -17442.249 302.01444 302.01444 31817.094 31817.094 -626.05355 -626.05355 97000 -17368.205 -17368.205 -17441.696 -17441.696 284.41739 284.41739 31816.217 31816.217 -611.55008 -611.55008 Loop time of 10.3739 on 1 procs for 1000 steps with 2000 atoms Performance: 8.329 ns/day, 2.882 hours/ns, 96.396 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.097 | 10.097 | 10.097 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0734 | 0.0734 | 0.0734 | 0.0 | 0.71 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17145 | 0.17145 | 0.17145 | 0.0 | 1.65 Other | | 0.03221 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274884 ave 274884 max 274884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274884 Ave neighs/atom = 137.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.820070885556, Press = -0.351665159060982 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17368.205 -17368.205 -17441.696 -17441.696 284.41739 284.41739 31816.217 31816.217 -611.55008 -611.55008 98000 -17366.843 -17366.843 -17442.471 -17442.471 292.68891 292.68891 31789.101 31789.101 2047.1268 2047.1268 Loop time of 9.415 on 1 procs for 1000 steps with 2000 atoms Performance: 9.177 ns/day, 2.615 hours/ns, 106.213 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2173 | 9.2173 | 9.2173 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033319 | 0.033319 | 0.033319 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13219 | 0.13219 | 0.13219 | 0.0 | 1.40 Other | | 0.03215 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275220 ave 275220 max 275220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275220 Ave neighs/atom = 137.61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.850691685594, Press = 0.151248080924646 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17366.843 -17366.843 -17442.471 -17442.471 292.68891 292.68891 31789.101 31789.101 2047.1268 2047.1268 99000 -17367.724 -17367.724 -17442.491 -17442.491 289.35502 289.35502 31842.514 31842.514 -3103.0651 -3103.0651 Loop time of 8.47256 on 1 procs for 1000 steps with 2000 atoms Performance: 10.198 ns/day, 2.353 hours/ns, 118.028 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 | 8.2763 | 8.2763 | 8.2763 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052759 | 0.052759 | 0.052759 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13123 | 0.13123 | 0.13123 | 0.0 | 1.55 Other | | 0.01225 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275180 ave 275180 max 275180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275180 Ave neighs/atom = 137.59 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.856587095839, Press = -0.27695224931243 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -17367.724 -17367.724 -17442.491 -17442.491 289.35502 289.35502 31842.514 31842.514 -3103.0651 -3103.0651 100000 -17371.23 -17371.23 -17444.486 -17444.486 283.50904 283.50904 31766.016 31766.016 3869.7521 3869.7521 Loop time of 10.8049 on 1 procs for 1000 steps with 2000 atoms Performance: 7.996 ns/day, 3.001 hours/ns, 92.551 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.469 | 10.469 | 10.469 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093025 | 0.093025 | 0.093025 | 0.0 | 0.86 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19065 | 0.19065 | 0.19065 | 0.0 | 1.76 Other | | 0.05224 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274748 ave 274748 max 274748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274748 Ave neighs/atom = 137.374 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.845850718744, Press = 0.206456662701308 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -17371.23 -17371.23 -17444.486 -17444.486 283.50904 283.50904 31766.016 31766.016 3869.7521 3869.7521 101000 -17365.713 -17365.713 -17441.763 -17441.763 294.32021 294.32021 31824.305 31824.305 -1350.79 -1350.79 Loop time of 11.7111 on 1 procs for 1000 steps with 2000 atoms Performance: 7.378 ns/day, 3.253 hours/ns, 85.389 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.455 | 11.455 | 11.455 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05312 | 0.05312 | 0.05312 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19138 | 0.19138 | 0.19138 | 0.0 | 1.63 Other | | 0.01201 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275290 ave 275290 max 275290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275290 Ave neighs/atom = 137.645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.840119866985, Press = -0.332478350677654 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -17365.713 -17365.713 -17441.763 -17441.763 294.32021 294.32021 31824.305 31824.305 -1350.79 -1350.79 102000 -17369.124 -17369.124 -17443 -17443 285.90805 285.90805 31793.741 31793.741 1346.9241 1346.9241 Loop time of 11.7388 on 1 procs for 1000 steps with 2000 atoms Performance: 7.360 ns/day, 3.261 hours/ns, 85.188 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.455 | 11.455 | 11.455 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033332 | 0.033332 | 0.033332 | 0.0 | 0.28 Output | 0.006712 | 0.006712 | 0.006712 | 0.0 | 0.06 Modify | 0.21201 | 0.21201 | 0.21201 | 0.0 | 1.81 Other | | 0.03214 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274828 ave 274828 max 274828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274828 Ave neighs/atom = 137.414 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.837224563402, Press = 0.0988811878836503 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -17369.124 -17369.124 -17443 -17443 285.90805 285.90805 31793.741 31793.741 1346.9241 1346.9241 103000 -17366.665 -17366.665 -17442.822 -17442.822 294.73683 294.73683 31826.767 31826.767 -1577.2993 -1577.2993 Loop time of 12.3878 on 1 procs for 1000 steps with 2000 atoms Performance: 6.975 ns/day, 3.441 hours/ns, 80.725 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.131 | 12.131 | 12.131 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073161 | 0.073161 | 0.073161 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13128 | 0.13128 | 0.13128 | 0.0 | 1.06 Other | | 0.05209 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275086 ave 275086 max 275086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275086 Ave neighs/atom = 137.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.823317108177, Press = -0.111745691561353 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -17366.665 -17366.665 -17442.822 -17442.822 294.73683 294.73683 31826.767 31826.767 -1577.2993 -1577.2993 104000 -17368.703 -17368.703 -17442.482 -17442.482 285.53315 285.53315 31778.996 31778.996 2836.9563 2836.9563 Loop time of 12.0878 on 1 procs for 1000 steps with 2000 atoms Performance: 7.148 ns/day, 3.358 hours/ns, 82.728 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.771 | 11.771 | 11.771 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11326 | 0.11326 | 0.11326 | 0.0 | 0.94 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.19141 | 0.19141 | 0.19141 | 0.0 | 1.58 Other | | 0.01202 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274890 ave 274890 max 274890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274890 Ave neighs/atom = 137.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.79790822766, Press = 0.216119504246252 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -17368.703 -17368.703 -17442.482 -17442.482 285.53315 285.53315 31778.996 31778.996 2836.9563 2836.9563 105000 -17369.908 -17369.908 -17442.835 -17442.835 282.23616 282.23616 31850.973 31850.973 -3980.7893 -3980.7893 Loop time of 12.3376 on 1 procs for 1000 steps with 2000 atoms Performance: 7.003 ns/day, 3.427 hours/ns, 81.053 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.945 | 11.945 | 11.945 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073804 | 0.073804 | 0.073804 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24652 | 0.24652 | 0.24652 | 0.0 | 2.00 Other | | 0.0722 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275252 ave 275252 max 275252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275252 Ave neighs/atom = 137.626 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.795381135201, Press = -0.730819474756392 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -17369.908 -17369.908 -17442.835 -17442.835 282.23616 282.23616 31850.973 31850.973 -3980.7893 -3980.7893 106000 -17368.603 -17368.603 -17443.361 -17443.361 289.32313 289.32313 31804.654 31804.654 370.83545 370.83545 Loop time of 11.9307 on 1 procs for 1000 steps with 2000 atoms Performance: 7.242 ns/day, 3.314 hours/ns, 83.818 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.703 | 11.703 | 11.703 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073184 | 0.073184 | 0.073184 | 0.0 | 0.61 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11153 | 0.11153 | 0.11153 | 0.0 | 0.93 Other | | 0.04265 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274684 ave 274684 max 274684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274684 Ave neighs/atom = 137.342 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.781328434861, Press = 0.193652807410063 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -17368.603 -17368.603 -17443.361 -17443.361 289.32313 289.32313 31804.654 31804.654 370.83545 370.83545 107000 -17369.542 -17369.542 -17443.931 -17443.931 287.89353 287.89353 31805.599 31805.599 224.57621 224.57621 Loop time of 11.9131 on 1 procs for 1000 steps with 2000 atoms Performance: 7.253 ns/day, 3.309 hours/ns, 83.941 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.654 | 11.654 | 11.654 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073921 | 0.073921 | 0.073921 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17278 | 0.17278 | 0.17278 | 0.0 | 1.45 Other | | 0.01227 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274990 ave 274990 max 274990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274990 Ave neighs/atom = 137.495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.788750006859, Press = -0.115048770213966 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -17369.542 -17369.542 -17443.931 -17443.931 287.89353 287.89353 31805.599 31805.599 224.57621 224.57621 108000 -17363.13 -17363.13 -17441.84 -17441.84 304.6172 304.6172 31802.389 31802.389 929.91067 929.91067 Loop time of 13.5714 on 1 procs for 1000 steps with 2000 atoms Performance: 6.366 ns/day, 3.770 hours/ns, 73.684 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.235 | 13.235 | 13.235 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09347 | 0.09347 | 0.09347 | 0.0 | 0.69 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23064 | 0.23064 | 0.23064 | 0.0 | 1.70 Other | | 0.01234 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274812 ave 274812 max 274812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274812 Ave neighs/atom = 137.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.813926522039, Press = 0.0451125478026277 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -17363.13 -17363.13 -17441.84 -17441.84 304.6172 304.6172 31802.389 31802.389 929.91067 929.91067 109000 -17368.046 -17368.046 -17443.365 -17443.365 291.48912 291.48912 31815.891 31815.891 -654.01958 -654.01958 Loop time of 13.9365 on 1 procs for 1000 steps with 2000 atoms Performance: 6.200 ns/day, 3.871 hours/ns, 71.754 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.569 | 13.569 | 13.569 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14535 | 0.14535 | 0.14535 | 0.0 | 1.04 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18982 | 0.18982 | 0.18982 | 0.0 | 1.36 Other | | 0.03227 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275296 ave 275296 max 275296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275296 Ave neighs/atom = 137.648 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.828067851789, Press = -0.281412372450819 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -17368.046 -17368.046 -17443.365 -17443.365 291.48912 291.48912 31815.891 31815.891 -654.01958 -654.01958 110000 -17364.249 -17364.249 -17441.599 -17441.599 299.35589 299.35589 31791.899 31791.899 1946.9629 1946.9629 Loop time of 13.6136 on 1 procs for 1000 steps with 2000 atoms Performance: 6.347 ns/day, 3.782 hours/ns, 73.456 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.166 | 13.166 | 13.166 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12358 | 0.12358 | 0.12358 | 0.0 | 0.91 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24942 | 0.24942 | 0.24942 | 0.0 | 1.83 Other | | 0.07429 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274892 ave 274892 max 274892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274892 Ave neighs/atom = 137.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.857765749162, Press = 0.0231908770367193 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -17364.249 -17364.249 -17441.599 -17441.599 299.35589 299.35589 31791.899 31791.899 1946.9629 1946.9629 111000 -17367.8 -17367.8 -17443.699 -17443.699 293.73382 293.73382 31818.761 31818.761 -1002.3991 -1002.3991 Loop time of 14.5324 on 1 procs for 1000 steps with 2000 atoms Performance: 5.945 ns/day, 4.037 hours/ns, 68.812 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.986 | 13.986 | 13.986 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09338 | 0.09338 | 0.09338 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.44085 | 0.44085 | 0.44085 | 0.0 | 3.03 Other | | 0.01223 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275354 ave 275354 max 275354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275354 Ave neighs/atom = 137.677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.86476510962, Press = -0.340626318858973 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -17367.8 -17367.8 -17443.699 -17443.699 293.73382 293.73382 31818.761 31818.761 -1002.3991 -1002.3991 112000 -17368.254 -17368.254 -17445.534 -17445.534 299.07899 299.07899 31804.085 31804.085 286.88317 286.88317 Loop time of 14.1945 on 1 procs for 1000 steps with 2000 atoms Performance: 6.087 ns/day, 3.943 hours/ns, 70.450 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.78 | 13.78 | 13.78 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13314 | 0.13314 | 0.13314 | 0.0 | 0.94 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24985 | 0.24985 | 0.24985 | 0.0 | 1.76 Other | | 0.03192 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274934 ave 274934 max 274934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274934 Ave neighs/atom = 137.467 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.893783895483, Press = 0.261827103401323 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -17368.254 -17368.254 -17445.534 -17445.534 299.07899 299.07899 31804.085 31804.085 286.88317 286.88317 113000 -17365.617 -17365.617 -17441.351 -17441.351 293.09883 293.09883 31808.945 31808.945 244.38081 244.38081 Loop time of 14.1616 on 1 procs for 1000 steps with 2000 atoms Performance: 6.101 ns/day, 3.934 hours/ns, 70.614 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.777 | 13.777 | 13.777 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093359 | 0.093359 | 0.093359 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25906 | 0.25906 | 0.25906 | 0.0 | 1.83 Other | | 0.03234 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274814 ave 274814 max 274814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274814 Ave neighs/atom = 137.407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.90036596092, Press = -0.244921626368413 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -17365.617 -17365.617 -17441.351 -17441.351 293.09883 293.09883 31808.945 31808.945 244.38081 244.38081 114000 -17369.831 -17369.831 -17444.743 -17444.743 289.92024 289.92024 31811.402 31811.402 -448.90972 -448.90972 Loop time of 13.9419 on 1 procs for 1000 steps with 2000 atoms Performance: 6.197 ns/day, 3.873 hours/ns, 71.726 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.533 | 13.533 | 13.533 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073068 | 0.073068 | 0.073068 | 0.0 | 0.52 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.32316 | 0.32316 | 0.32316 | 0.0 | 2.32 Other | | 0.01213 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275174 ave 275174 max 275174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275174 Ave neighs/atom = 137.587 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.90801904227, Press = -0.0257700408625552 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -17369.831 -17369.831 -17444.743 -17444.743 289.92024 289.92024 31811.402 31811.402 -448.90972 -448.90972 115000 -17366.023 -17366.023 -17443.521 -17443.521 299.92566 299.92566 31816.001 31816.001 -714.05568 -714.05568 Loop time of 13.2362 on 1 procs for 1000 steps with 2000 atoms Performance: 6.528 ns/day, 3.677 hours/ns, 75.550 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.841 | 12.841 | 12.841 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053011 | 0.053011 | 0.053011 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.33033 | 0.33033 | 0.33033 | 0.0 | 2.50 Other | | 0.01213 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274844 ave 274844 max 274844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274844 Ave neighs/atom = 137.422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.908064575871, Press = -0.224949007149958 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -17366.023 -17366.023 -17443.521 -17443.521 299.92566 299.92566 31816.001 31816.001 -714.05568 -714.05568 116000 -17364.275 -17364.275 -17442.505 -17442.505 302.75584 302.75584 31796.888 31796.888 1268.6744 1268.6744 Loop time of 14.7838 on 1 procs for 1000 steps with 2000 atoms Performance: 5.844 ns/day, 4.107 hours/ns, 67.642 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.508 | 14.508 | 14.508 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07307 | 0.07307 | 0.07307 | 0.0 | 0.49 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19024 | 0.19024 | 0.19024 | 0.0 | 1.29 Other | | 0.01241 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275006 ave 275006 max 275006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275006 Ave neighs/atom = 137.503 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.912610859794, Press = 0.116186908549776 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -17364.275 -17364.275 -17442.505 -17442.505 302.75584 302.75584 31796.888 31796.888 1268.6744 1268.6744 117000 -17368.981 -17368.981 -17444.2 -17444.2 291.10477 291.10477 31821.923 31821.923 -1296.2047 -1296.2047 Loop time of 13.3724 on 1 procs for 1000 steps with 2000 atoms Performance: 6.461 ns/day, 3.715 hours/ns, 74.781 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.107 | 13.107 | 13.107 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09307 | 0.09307 | 0.09307 | 0.0 | 0.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1501 | 0.1501 | 0.1501 | 0.0 | 1.12 Other | | 0.02202 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275286 ave 275286 max 275286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275286 Ave neighs/atom = 137.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.935720960433, Press = -0.176843165776101 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -17368.981 -17368.981 -17444.2 -17444.2 291.10477 291.10477 31821.923 31821.923 -1296.2047 -1296.2047 118000 -17366.727 -17366.727 -17442.465 -17442.465 293.1146 293.1146 31773.742 31773.742 3530.868 3530.868 Loop time of 14.6494 on 1 procs for 1000 steps with 2000 atoms Performance: 5.898 ns/day, 4.069 hours/ns, 68.262 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.356 | 14.356 | 14.356 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053085 | 0.053085 | 0.053085 | 0.0 | 0.36 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20792 | 0.20792 | 0.20792 | 0.0 | 1.42 Other | | 0.03198 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274824 ave 274824 max 274824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274824 Ave neighs/atom = 137.412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.949927084572, Press = -0.188949760571401 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -17366.727 -17366.727 -17442.465 -17442.465 293.1146 293.1146 31773.742 31773.742 3530.868 3530.868 119000 -17370.06 -17370.06 -17444.587 -17444.587 288.42727 288.42727 31862.031 31862.031 -5259.4054 -5259.4054 Loop time of 13.7574 on 1 procs for 1000 steps with 2000 atoms Performance: 6.280 ns/day, 3.822 hours/ns, 72.688 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.412 | 13.412 | 13.412 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083378 | 0.083378 | 0.083378 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24978 | 0.24978 | 0.24978 | 0.0 | 1.82 Other | | 0.01203 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275402 ave 275402 max 275402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275402 Ave neighs/atom = 137.701 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.944576981764, Press = -0.115166327246271 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -17370.06 -17370.06 -17444.587 -17444.587 288.42727 288.42727 31862.031 31862.031 -5259.4054 -5259.4054 120000 -17366.8 -17366.8 -17443.503 -17443.503 296.84999 296.84999 31772.22 31772.22 3599.7179 3599.7179 Loop time of 13.5766 on 1 procs for 1000 steps with 2000 atoms Performance: 6.364 ns/day, 3.771 hours/ns, 73.656 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.282 | 13.282 | 13.282 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053913 | 0.053913 | 0.053913 | 0.0 | 0.40 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20896 | 0.20896 | 0.20896 | 0.0 | 1.54 Other | | 0.03208 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274522 ave 274522 max 274522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274522 Ave neighs/atom = 137.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.935267987352, Press = -0.0500224150447549 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -17366.8 -17366.8 -17443.503 -17443.503 296.84999 296.84999 31772.22 31772.22 3599.7179 3599.7179 121000 -17368.27 -17368.27 -17444.061 -17444.061 293.31783 293.31783 31830.498 31830.498 -2180.1641 -2180.1641 Loop time of 13.8698 on 1 procs for 1000 steps with 2000 atoms Performance: 6.229 ns/day, 3.853 hours/ns, 72.099 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.616 | 13.616 | 13.616 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052947 | 0.052947 | 0.052947 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18871 | 0.18871 | 0.18871 | 0.0 | 1.36 Other | | 0.01196 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275312 ave 275312 max 275312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275312 Ave neighs/atom = 137.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.940266148297, Press = -0.309584090212243 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -17368.27 -17368.27 -17444.061 -17444.061 293.31783 293.31783 31830.498 31830.498 -2180.1641 -2180.1641 122000 -17362.615 -17362.615 -17440.909 -17440.909 303.00649 303.00649 31814.817 31814.817 -276.59121 -276.59121 Loop time of 13.4242 on 1 procs for 1000 steps with 2000 atoms Performance: 6.436 ns/day, 3.729 hours/ns, 74.492 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.12 | 13.12 | 13.12 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053036 | 0.053036 | 0.053036 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21933 | 0.21933 | 0.21933 | 0.0 | 1.63 Other | | 0.03193 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274876 ave 274876 max 274876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274876 Ave neighs/atom = 137.438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.95697882685, Press = 0.26019443406825 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -17362.615 -17362.615 -17440.909 -17440.909 303.00649 303.00649 31814.817 31814.817 -276.59121 -276.59121 123000 -17368.881 -17368.881 -17445.539 -17445.539 296.67346 296.67346 31811.111 31811.111 -416.22437 -416.22437 Loop time of 14.0704 on 1 procs for 1000 steps with 2000 atoms Performance: 6.141 ns/day, 3.908 hours/ns, 71.071 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.755 | 13.755 | 13.755 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053404 | 0.053404 | 0.053404 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24965 | 0.24965 | 0.24965 | 0.0 | 1.77 Other | | 0.01218 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275334 ave 275334 max 275334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275334 Ave neighs/atom = 137.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.976463235779, Press = -0.366677428707405 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -17368.881 -17368.881 -17445.539 -17445.539 296.67346 296.67346 31811.111 31811.111 -416.22437 -416.22437 124000 -17365.965 -17365.965 -17443.297 -17443.297 299.28498 299.28498 31804.846 31804.846 459.6021 459.6021 Loop time of 13.8741 on 1 procs for 1000 steps with 2000 atoms Performance: 6.227 ns/day, 3.854 hours/ns, 72.077 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.558 | 13.558 | 13.558 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053393 | 0.053393 | 0.053393 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21037 | 0.21037 | 0.21037 | 0.0 | 1.52 Other | | 0.05231 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274824 ave 274824 max 274824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274824 Ave neighs/atom = 137.412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.986762696667, Press = 0.258993166312148 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -17365.965 -17365.965 -17443.297 -17443.297 299.28498 299.28498 31804.846 31804.846 459.6021 459.6021 125000 -17369.478 -17369.478 -17445.319 -17445.319 293.51124 293.51124 31829.92 31829.92 -2258.8798 -2258.8798 Loop time of 14.4242 on 1 procs for 1000 steps with 2000 atoms Performance: 5.990 ns/day, 4.007 hours/ns, 69.328 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.078 | 14.078 | 14.078 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053245 | 0.053245 | 0.053245 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2603 | 0.2603 | 0.2603 | 0.0 | 1.80 Other | | 0.03214 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275126 ave 275126 max 275126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275126 Ave neighs/atom = 137.563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.994988347836, Press = -0.856503905577379 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -17369.478 -17369.478 -17445.319 -17445.319 293.51124 293.51124 31829.92 31829.92 -2258.8798 -2258.8798 126000 -17364.237 -17364.237 -17441.263 -17441.263 298.09894 298.09894 31802.676 31802.676 758.73487 758.73487 Loop time of 13.5994 on 1 procs for 1000 steps with 2000 atoms Performance: 6.353 ns/day, 3.778 hours/ns, 73.532 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.345 | 13.345 | 13.345 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053009 | 0.053009 | 0.053009 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18948 | 0.18948 | 0.18948 | 0.0 | 1.39 Other | | 0.01196 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274702 ave 274702 max 274702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274702 Ave neighs/atom = 137.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.00663043522, Press = 0.347064815614148 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -17364.237 -17364.237 -17441.263 -17441.263 298.09894 298.09894 31802.676 31802.676 758.73487 758.73487 127000 -17368.482 -17368.482 -17445.01 -17445.01 296.17175 296.17175 31813.242 31813.242 -474.91106 -474.91106 Loop time of 14.0974 on 1 procs for 1000 steps with 2000 atoms Performance: 6.129 ns/day, 3.916 hours/ns, 70.935 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.762 | 13.762 | 13.762 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11319 | 0.11319 | 0.11319 | 0.0 | 0.80 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18999 | 0.18999 | 0.18999 | 0.0 | 1.35 Other | | 0.03236 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275228 ave 275228 max 275228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275228 Ave neighs/atom = 137.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.025573479494, Press = -0.515468027600259 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -17368.482 -17368.482 -17445.01 -17445.01 296.17175 296.17175 31813.242 31813.242 -474.91106 -474.91106 128000 -17367.092 -17367.092 -17442.947 -17442.947 293.56639 293.56639 31821.312 31821.312 -1066.9266 -1066.9266 Loop time of 14.1234 on 1 procs for 1000 steps with 2000 atoms Performance: 6.117 ns/day, 3.923 hours/ns, 70.804 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.726 | 13.726 | 13.726 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093981 | 0.093981 | 0.093981 | 0.0 | 0.67 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23092 | 0.23092 | 0.23092 | 0.0 | 1.64 Other | | 0.0722 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274808 ave 274808 max 274808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274808 Ave neighs/atom = 137.404 Neighbor list builds = 0 Dangerous builds = 0 31808.891266779 LAMMPS calculation completed