LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.07969 5.07969 5.07969 Created orthogonal box = (0 0 0) to (50.7969 50.7969 50.7969) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000628948 secs Initial system volume: 131072.373510382 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 = 15.4338 ghost atom cutoff = 15.4338 binsize = 7.7169, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 15.4338 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) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -3158.4015 -3158.4015 -3234.1489 -3234.1489 293.15 293.15 131072.37 131072.37 617.27252 617.27252 1000 -3068.7427 -3068.7427 -3145.9807 -3145.9807 298.91929 298.91929 134879.3 134879.3 203.26532 203.26532 Loop time of 20.6472 on 1 procs for 1000 steps with 2000 atoms Performance: 4.185 ns/day, 5.735 hours/ns, 48.433 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.283 | 20.283 | 20.283 | 0.0 | 98.23 Neigh | 0.09928 | 0.09928 | 0.09928 | 0.0 | 0.48 Comm | 0.080384 | 0.080384 | 0.080384 | 0.0 | 0.39 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.16903 | 0.16903 | 0.16903 | 0.0 | 0.82 Other | | 0.01593 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6226 ave 6226 max 6226 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: 463050 ave 463050 max 463050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463050 Ave neighs/atom = 231.525 Neighbor list builds = 4 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) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3068.7427 -3068.7427 -3145.9807 -3145.9807 298.91929 298.91929 134879.3 134879.3 203.26532 203.26532 2000 -3077.8032 -3077.8032 -3153.9145 -3153.9145 294.55845 294.55845 135197.28 135197.28 -156.5913 -156.5913 Loop time of 24.4256 on 1 procs for 1000 steps with 2000 atoms Performance: 3.537 ns/day, 6.785 hours/ns, 40.941 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.874 | 23.874 | 23.874 | 0.0 | 97.74 Neigh | 0.19887 | 0.19887 | 0.19887 | 0.0 | 0.81 Comm | 0.09828 | 0.09828 | 0.09828 | 0.0 | 0.40 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.2207 | 0.2207 | 0.2207 | 0.0 | 0.90 Other | | 0.03416 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6284 ave 6284 max 6284 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: 466638 ave 466638 max 466638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466638 Ave neighs/atom = 233.319 Neighbor list builds = 5 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) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -3077.8032 -3077.8032 -3153.9145 -3153.9145 294.55845 294.55845 135197.28 135197.28 -156.5913 -156.5913 3000 -3078.5843 -3078.5843 -3154.1602 -3154.1602 292.48633 292.48633 134978.08 134978.08 -35.485379 -35.485379 Loop time of 21.2539 on 1 procs for 1000 steps with 2000 atoms Performance: 4.065 ns/day, 5.904 hours/ns, 47.050 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.879 | 20.879 | 20.879 | 0.0 | 98.24 Neigh | 0.12099 | 0.12099 | 0.12099 | 0.0 | 0.57 Comm | 0.066103 | 0.066103 | 0.066103 | 0.0 | 0.31 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.14561 | 0.14561 | 0.14561 | 0.0 | 0.69 Other | | 0.04181 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 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: 466084 ave 466084 max 466084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466084 Ave neighs/atom = 233.042 Neighbor list builds = 5 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) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -3078.5843 -3078.5843 -3154.1602 -3154.1602 292.48633 292.48633 134978.08 134978.08 -35.485379 -35.485379 4000 -3077.1338 -3077.1338 -3154.582 -3154.582 299.73252 299.73252 134793.28 134793.28 81.746088 81.746088 Loop time of 22.3997 on 1 procs for 1000 steps with 2000 atoms Performance: 3.857 ns/day, 6.222 hours/ns, 44.643 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.983 | 21.983 | 21.983 | 0.0 | 98.14 Neigh | 0.17177 | 0.17177 | 0.17177 | 0.0 | 0.77 Comm | 0.066751 | 0.066751 | 0.066751 | 0.0 | 0.30 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.14375 | 0.14375 | 0.14375 | 0.0 | 0.64 Other | | 0.0346 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6340 ave 6340 max 6340 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: 467260 ave 467260 max 467260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467260 Ave neighs/atom = 233.63 Neighbor list builds = 5 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) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -3077.1338 -3077.1338 -3154.582 -3154.582 299.73252 299.73252 134793.28 134793.28 81.746088 81.746088 5000 -3077.8635 -3077.8635 -3155.374 -3155.374 299.97358 299.97358 134620.83 134620.83 160.06412 160.06412 Loop time of 18.1526 on 1 procs for 1000 steps with 2000 atoms Performance: 4.760 ns/day, 5.042 hours/ns, 55.088 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.814 | 17.814 | 17.814 | 0.0 | 98.13 Neigh | 0.11662 | 0.11662 | 0.11662 | 0.0 | 0.64 Comm | 0.052779 | 0.052779 | 0.052779 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15327 | 0.15327 | 0.15327 | 0.0 | 0.84 Other | | 0.01636 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6319 ave 6319 max 6319 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: 470954 ave 470954 max 470954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470954 Ave neighs/atom = 235.477 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 300.54104248826, Press = 133.582596089519 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -3077.8635 -3077.8635 -3155.374 -3155.374 299.97358 299.97358 134620.83 134620.83 160.06412 160.06412 6000 -3078.3988 -3078.3988 -3154.8484 -3154.8484 295.86759 295.86759 135085.36 135085.36 -124.71152 -124.71152 Loop time of 18.9963 on 1 procs for 1000 steps with 2000 atoms Performance: 4.548 ns/day, 5.277 hours/ns, 52.642 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.692 | 18.692 | 18.692 | 0.0 | 98.40 Neigh | 0.087756 | 0.087756 | 0.087756 | 0.0 | 0.46 Comm | 0.053569 | 0.053569 | 0.053569 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14687 | 0.14687 | 0.14687 | 0.0 | 0.77 Other | | 0.01619 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6230 ave 6230 max 6230 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: 469922 ave 469922 max 469922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469922 Ave neighs/atom = 234.961 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 293.264531035813, Press = 21.0728458878213 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -3078.3988 -3078.3988 -3154.8484 -3154.8484 295.86759 295.86759 135085.36 135085.36 -124.71152 -124.71152 7000 -3078.9502 -3078.9502 -3154.4268 -3154.4268 292.10257 292.10257 135390.02 135390.02 -295.31385 -295.31385 Loop time of 22.8501 on 1 procs for 1000 steps with 2000 atoms Performance: 3.781 ns/day, 6.347 hours/ns, 43.763 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.42 | 22.42 | 22.42 | 0.0 | 98.12 Neigh | 0.1386 | 0.1386 | 0.1386 | 0.0 | 0.61 Comm | 0.089708 | 0.089708 | 0.089708 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18619 | 0.18619 | 0.18619 | 0.0 | 0.81 Other | | 0.01571 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6331 ave 6331 max 6331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 00 0 0 0 0 0 0 0 FullNghs: 463718 ave 463718 max 463718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463718 Ave neighs/atom = 231.859 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.201233832693, Press = -8.81977524747897 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -3066.5638 -3066.5638 -3148.21 -3148.21 315.97908 315.97908 135010.46 135010.46 99.975599 99.975599 8000 -3068.5912 -3068.5912 -3149.914 -3149.914 314.72792 314.72792 134796.94 134796.94 205.41569 205.41569 Loop time of 21.0708 on 1 procs for 1000 steps with 2000 atoms Performance: 4.100 ns/day, 5.853 hours/ns, 47.459 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.668 | 20.668 | 20.668 | 0.0 | 98.09 Neigh | 0.1665 | 0.1665 | 0.1665 | 0.0 | 0.79 Comm | 0.075987 | 0.075987 | 0.075987 | 0.0 | 0.36 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14407 | 0.14407 | 0.14407 | 0.0 | 0.68 Other | | 0.01572 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6252 ave 6252 max 6252 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: 465362 ave 465362 max 465362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465362 Ave neighs/atom = 232.681 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.181142263627, Press = -2.71556942196061 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -3068.5912 -3068.5912 -3149.914 -3149.914 314.72792 314.72792 134796.94 134796.94 205.41569 205.41569 9000 -3071.6131 -3071.6131 -3151.6983 -3151.6983 309.93801 309.93801 134854.27 134854.27 105.84006 105.84006 Loop time of 20.2978 on 1 procs for 1000 steps with 2000 atoms Performance: 4.257 ns/day, 5.638 hours/ns, 49.266 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.985 | 19.985 | 19.985 | 0.0 | 98.46 Neigh | 0.086898 | 0.086898 | 0.086898 | 0.0 | 0.43 Comm | 0.052946 | 0.052946 | 0.052946 | 0.0 | 0.26 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.1572 | 0.1572 | 0.1572 | 0.0 | 0.77 Other | | 0.01554 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6219 ave 6219 max 6219 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: 465024 ave 465024 max 465024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465024 Ave neighs/atom = 232.512 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 312.552474114984, Press = -1.36297040879997 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -3071.6131 -3071.6131 -3151.6983 -3151.6983 309.93801 309.93801 134854.27 134854.27 105.84006 105.84006 10000 -3069.7098 -3069.7098 -3151.0966 -3151. 252.47316 252.47316 134653.33 134653.33 -163.91983 -163.91983 Loop time of 20.5237 on 1 procs for 1000 steps with 2000 atoms Performance: 4.210 ns/day, 5.701 hours/ns, 48.724 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.202 | 20.202 | 20.202 | 0.0 | 98.43 Neigh | 0.058982 | 0.058982 | 0.058982 | 0.0 | 0.29 Comm | 0.066644 | 0.066644 | 0.066644 | 0.0 | 0.32 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.18037 | 0.18037 | 0.18037 | 0.0 | 0.88 Other | | 0.01575 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6420 ave 6420 max 6420 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: 475408 ave 475408 max 475408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475408 Ave neighs/atom = 237.704 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.375684735154, Press = -0.0775800452679137 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -3100.2101 -3100.2101 -3165.4469 -3165.4469 252.47316 252.47316 134653.33 134653.33 -163.91983 -163.91983 11000 -3101.9286 -3101.9286 -3166.21 -3166.21 248.77567 248.77567 134037.38 134037.38 189.01944 189.01944 Loop time of 26.2748 on 1 procs for 1000 steps with 2000 atoms Performance: 3.288 ns/day, 7.299 hours/ns, 38.059 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.836 | 25.836 | 25.836 | 0.0 | 98.33 Neigh | 0.12875 | 0.12875 | 0.12875 | 0.0 | 0.49 Comm | 0.089834 | 0.089834 | 0.089834 | 0.0 | 0.34 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.20449 | 0.20449 | 0.20449 | 0.0 | 0.78 Other | | 0.01568 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6428 ave 6428 max 6428 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: 476580 ave 476580 max 476580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476580 Ave neighs/atom = 238.29 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.476427806497, Press = 1.40987217908284 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -3101.9286 -3101.9286 -3166.21 -3166.21 248.77567 248.77567 134037.38 134037.38 189.01944 189.01944 12000 -3100.4774 -3100.4774 -3165.6499 -3165.6499 252.22433 252.22433 134684.38 134684.38 -189.60914 -189.60914 Loop time of 21.2448 on 1 procs for 1000 steps with 2000 atoms Performance: 4.067 ns/day, 5.901 hours/ns, 47.070 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.901 | 20.901 | 20.901 | 0.0 | 98.38 Neigh | 0.089237 | 0.089237 | 0.089237 | 0.0 | 0.42 Comm | 0.1009 | 0.1009 | 0.1009 | 0.0 | 0.47 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.13817 | 0.13817 | 0.13817 | 0.0 | 0.65 Other | | 0.01592 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6351 ave 6351 max 6351 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: 476398 ave 476398 max 476398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476398 Ave neighs/atom = 238.199 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.392457690687, Press = 0.429339727120977 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -3100.4774 -3100.4774 -3165.6499 -3165.6499 252.22433 252.22433 134684.38 134684.38 -189.60914 -189.60914 13000 -3102.3464 -3102.3464 -3167.7286 -3167.7286 253.03607 253.03607 133980.41 133980.41 211.34375 211.34375 Loop time of 17.3503 on 1 procs for 1000 steps with 2000 atoms Performance: 4.980 ns/day, 4.820 hours/ns, 57.636 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.04 | 17.04 | 17.04 | 0.0 | 98.21 Neigh | 0.092801 | 0.092801 | 0.092801 | 0.0 | 0.53 Comm | 0.067204 | 0.067204 | 0.067204 | 0.0 | 0.39 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13469 | 0.13469 | 0.13469 | 0.0 | 0.78 Other | | 0.01594 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6349 ave 6349 max 6349 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: 472252 ave 472252 max 472252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472252 Ave neighs/atom = 236.126 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.358035718803, Press = 0.751623645000572 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -3102.3464 -3102.3464 -3167.7286 -3167.7286 253.03607 253.03607 133980.41 133980.41 211.34375 211.34375 14000 -3102.3087 -3102.3087 -3166.5049 -3166.5049 248.44616 248.44616 134877.72 134877.72 -324.97768 -324.97768 Loop time of 21.9012 on 1 procs for 1000 steps with 2000 atoms Performance: 3.945 ns/day, 6.084 hours/ns, 45.660 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.501 | 21.501 | 21.501 | 0.0 | 98.17 Neigh | 0.1115 | 0.1115 | 0.1115 | 0.0 | 0.51 Comm | 0.067969 | 0.067969 | 0.067969 | 0.0 | 0.31 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.18733 | 0.18733 | 0.18733 | 0.0 | 0.86 Other | | 0.03295 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6421 ave 6421 max 6421 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: 476156 ave 476156 max 476156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476156 Ave neighs/atom = 238.078 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.447355983713, Press = 0.621547487558268 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metalal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -3071.4131 -3071.4131 -3150.7794 -3150.7794 307.15565 307.15565 135040.49 135040.49 2.7025193 2.7025193 15000 -3067.6407 -3067.6407 -3150.6259 -3150.6259 321.16126 321.16126 134901.63 134901.63 122.15754 122.15754 Loop time of 20.1355 on 1 procs for 1000 steps with 2000 atoms Performance: 4.291 ns/day, 5.593 hours/ns, 49.663 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.717 | 19.717 | 19.717 | 0.0 | 97.92 Neigh | 0.17554 | 0.17554 | 0.17554 | 0.0 | 0.87 Comm | 0.072268 | 0.072268 | 0.072268 | 0.0 | 0.36 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.1547 | 0.1547 | 0.1547 | 0.0 | 0.77 Other | | 0.01575 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6210 ave 6210 max 6210 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: 464244 ave 464244 max 464244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464244 Ave neighs/atom = 232.122 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.882055050836, Press = -1.82283650987824 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -3067.6407 -3067.6407 -3150.6259 -3150.6259 321.16126 321.16126 134901.63 134901.63 122.15754 122.15754 16000 -3068.8349 -3068.8349 -3152.1771 -3152.1771 322.54299 322.54299 134760.05 134760.05 166.32639 166.32639 Loop time of 18.4114 on 1 procs for 1000 steps with 2000 atoms Performance: 4.693 ns/day, 5.114 hours/ns, 54.314 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.112 | 18.112 | 18.112 | 0.0 | 98.37 Neigh | 0.087494 | 0.087494 | 0.087494 | 0.0 | 0.48 Comm | 0.053894 | 0.053894 | 0.053894 | 0.0 | 0.29 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.14289 | 0.14289 | 0.14289 | 0.0 | 0.78 Other | | 0.01546 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6287 ave 6287 max 6287 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: 466146 ave 466146 max 466146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466146 Ave neighs/atom = 233.073 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.89895766712, Press = -0.869617073623695 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -3068.8349 -3068.8349 -3152.1771 -3152.1771 322.54299 322.54299 134760.05 134760.05 166.32639 166.32639 17000 -3073.1603 -3073.1603 -3152.5825 -3152.5825 307.37184 307.37184 134778.21 134778.21 136.57933 136.57933 Loop time of 20.159 on 1 procs for 1000 steps with 2000 atoms Performance: 4.286 ns/day, 5.600 hours/ns, 49.606 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.794 | 19.794 | 19.794 | 0.0 | 98.19 Neigh | 0.13073 | 0.13073 | 0.13073 | 0.0 | 0.65 Comm | 0.066894 | 0.066894 | 0.066894 | 0.0 | 0.33 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13868 | 0.13868 | 0.13868 | 0.0 | 0.69 Other | | 0.0286 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 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: 468786 ave 468786 max 468786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468786 Ave neighs/atom = 234.393 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.798228356048, Press = -0.355331372371923 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -3073.1603 -3073.1603 -3152.5825 -3152.5825 307.37184 307.37184 134778.21 134778.21 136.57933 136.57933 18000 -3069.5091 -3069.5091 -3150.1467 -3150.1467 312.07599 312.07599 135181.63 135181.63 -51.306454 -51.306454 Loop time of 18.647 on 1 procs for 1000 steps with 2000 atoms Performance: 4.633 ns/day, 5.180 hours/ns, 53.628 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.283 | 18.283 | 18.283 | 0.0 | 98.05 Neigh | 0.11891 | 0.11891 | 0.11891 | 0.0 | 0.64 Comm | 0.070779 | 0.070779 | 0.070779 | 0.0 | 0.38 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15866 | 0.15866 | 0.15866 | 0.0 | 0.85 Other | | 0.01545 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6264 ave 6264 max 6264 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: 467326 ave 467326 max 467326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467326 Ave neighs/atom = 233.663 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.727439719711, Press = -0.278472659866948 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -3069.5091 -3069.5091 -3150.1467 -3150.1467 312.07599 312.07599 135181.63 135181.63 -51.306454 -51.306454 19000 -3069.2888 -3069.2888 -3150.1675 -3150.1675 313.00868 313.00868 135176.71 135176.71 -44.608713 -44.608713 Loop time of 17.4873 on 1 procs for 1000 steps with 2000 atoms Performance: 4.941 ns/day, 4.858 hours/ns, 57.184 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.187 | 17.187 | 17.187 | 0.0 | 98.29 Neigh | 0.098404 | 0.098404 | 0.098404 | 0.0 | 0.56 Comm | 0.053441 | 0.053441 | 0.053441 | 0.0 | 0.31 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.13251 | 0.13251 | 0.13251 | 0.0 | 0.76 Other | | 0.01543 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6357 ave 6357 max 6357 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: 467352 ave 467352 max 467352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467352 Ave neighs/atom = 233.676 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.689446216251, Press = -0.40731416237432 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -3069.2888 -3069.2888 -3150.1675 -3150.1675 313.00868 313.00868 135176.71 135176.71 -44.608713 -44.608713 20000 -3072.0988 -3072.0988 -3153.8707 -3153.8707 316.4657 316.4657 134989.55 134989.55 -11.665459 -11.665459 Loop time of 18.9092 on 1 procs for 1000 steps with 2000 atoms Performance: 4.569 ns/day, 5.253 hours/ns, 52.884 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.553 | 18.553 | 18.553 | 0.0 | 98.12 Neigh | 0.13844 | 0.13844 | 0.13844 | 0.0 | 0.73 Comm | 0.053941 | 0.053941 | 0.053941 | 0.0 | 0.29 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14774 | 0.14774 | 0.14774 | 0.0 | 0.78 Other | | 0.01558 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6260 ave 6260 max 6260 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: 469400 ave 469400 max 469400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469400 Ave neighs/atom = 234.7 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.674245780649, Press = -0.50237847850538 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -3072.0988 -3072.0988 -3153.8707 -3153.8707 316.4657 316.4657 134989.55 134989.55 -11.665459 -11.665459 21000 -3067.6681 -3067.6681 -3150.7588 -3150.7588 321.56981 321.56981 135074.86 135074.86 20.377311 20.377311 Loop time of 21.4923 on 1 procs for 1000 steps with 2000 atoms Performance: 4.020 ns/day, 5.970 hours/ns, 46.528 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.117 | 21.117 | 21.117 | 0.0 | 98.25 Neigh | 0.11954 | 0.11954 | 0.11954 | 0.0 | 0.56 Comm | 0.071225 | 0.071225 | 0.071225 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15534 | 0.15534 | 0.15534 | 0.0 | 0.72 Other | | 0.02896 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6240 ave 6240 max 6240 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: 467330 ave 467330 max 467330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467330 Ave neighs/atom = 233.665 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 312.741074074703, Press = -0.441061890579824 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -3067.6681 -3067.6681 -3150.7588 -3150.7588 321.56981 321.56981 135074.86 135074.86 20.377311 20.377311 22000 -3067.4211 -3067.4211 -3148.7416 -3148.7416 314.71858 314.71858 135161.83 135161.83 -17.674817 -17.674817 Loop time of 17.861 on 1 procs for 1000 steps with 2000 atoms Performance: 4.837 ns/day, 4.961 hours/ns, 55.988 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.548 | 17.548 | 17.548 | 0.0 | 98.25 Neigh | 0.080652 | 0.080652 | 0.080652 | 0.0 | 0.45 Comm | 0.066537 | 0.066537 | 0.066537 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1499 | 0.1499 | 0.1499 | 0.0 | 0.84 Other | | 0.01563 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6311 ave 6311 max 6311 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: 466810 ave 466810 max 466810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466810 Ave neighs/atom = 233.405 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 312.76006945334, Press = -0.437456266692198 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -3067.4211 -3067.4211 -3148.7416 -3148.7416 314.71858 314.71858 135161.83 135161.83 -17.674817 -17.674817 23000 -3068.1321 -3068.1321 -3150.0188 -3150.0188 316.90992 316.90992 135138.52 135138.52 1.2087694 1.2087694 Loop time of 18.3476 on 1 procs for 1000 steps with 2000 atoms Performance: 4.709 ns/day, 5.097 hours/ns, 54.503 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.98 | 17.98 | 17.98 | 0.0 | 98.00 Neigh | 0.08518 | 0.08518 | 0.08518 | 0.0 | 0.46 Comm | 0.087695 | 0.087695 | 0.087695 | 0.0 | 0.48 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.17917 | 0.17917 | 0.17917 | 0.0 | 0.98 Other | | 0.0156 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6302 ave 6302 max 6302 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: 465164 ave 465164 max 465164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465164 Ave neighs/atom = 232.582 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 312.794393678058, Press = -0.323826998065899 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -3068.1321 -3068.1321 -3150.0188 -3150.0188 316.90992 316.90992 135138.52 135138.52 1.2087694 1.2087694 24000 -3067.4669 -3067.4669 -3147.5314 -3147.5314 309.85804 309.85804 135319.69 135319.69 -86.210585 -86.210585 Loop time of 18.7455 on 1 procs for 1000 steps with 2000 atoms Performance: 4.609 ns/day, 5.207 hours/ns, 53.346 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.415 | 18.415 | 18.415 | 0.0 | 98.24 Neigh | 0.14198 | 0.14198 | 0.14198 | 0.0 | 0.76 Comm | 0.053291 | 0.053291 | 0.053291 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.11976 | 0.11976 | 0.11976 | 0.0 | 0.64 Other | | 0.0154 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6246 ave 6246 max 6246 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: 465906 ave 465906 max 465906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465906 Ave neighs/atom = 232.953 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.786759198768, Press = -0.180362302366656 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -3067.4669 -3067.4669 -3147.5314 -3147.5314 309.85804 309.85804 135319.69 135319.69 -86.210585 -86.210585 25000 -3069.055 -3069.055 -3149.0342 -3149.0342 309.52804 309.52804 135601.58 135601.58 -283.03273 -283.03273 Loop time of 15.6051 on 1 procs for 1000 steps with 2000 atoms Performance: 5.537 ns/day, 4.335 hours/ns, 64.082 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.301 | 15.301 | 15.301 | 0.0 | 98.05 Neigh | 0.1144 | 0.1144 | 0.1144 | 0.0 | 0.73 Comm | 0.053671 | 0.053671 | 0.053671 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.12044 | 0.12044 | 0.12044 | 0.0 | 0.77 Other | | 0.01563 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6230 ave 6230 max 6230 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: 463480 ave 463480 max 463480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463480 Ave neighs/atom = 231.74 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.772822173636, Press = -0.548805731911271 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -3069.055 -3069.055 -3149.0342 -3149.0342 309.52804 309.52804 135601.58 135601.58 -283.03273 -283.03273 26000 -3070.1913 -3070.1913 -3152.9259 -3152.9259 320.19161 320.19161 135484.69 135484.69 -269.88178 -269.88178 Loop time of 17.6395 on 1 procs for 1000 steps with 2000 atoms Performance: 4.898 ns/day, 4.900 hours/ns, 56.691 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.322 | 17.322 | 17.322 | 0.0 | 98.20 Neigh | 0.10279 | 0.10279 | 0.10279 | 0.0 | 0.58 Comm | 0.054644 | 0.054644 | 0.054644 | 0.0 | 0.31 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.1444 | 0.1444 | 0.1444 | 0.0 | 0.82 Other | | 0.01572 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6299 ave 6299 max 6299 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: 464786 ave 464786 max 464786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464786 Ave neighs/atom = 232.393 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.842543819619, Press = -1.02683573993655 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -3070.1913 -3070.1913 -3152.9259 -3152.9259 320.19161 320.19161 135484.69 135484.69 -269.88178 -269.88178 27000 -3069.5249 -3069.5249 -3151.428 -3151.428 316.97328 316.97328 135081.1 135081.1 -10.324299 -10.324299 Loop time of 16.0608 on 1 procs for 1000 steps with 2000 atoms Performance: 5.380 ns/day, 4.461 hours/ns, 62.263 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.735 | 15.735 | 15.735 | 0.0 | 97.97 Neigh | 0.13707 | 0.13707 | 0.13707 | 0.0 | 0.85 Comm | 0.052993 | 0.052993 | 0.052993 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12049 | 0.12049 | 0.12049 | 0.0 | 0.75 Other | | 0.0155 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6201 ave 6201 max 6201 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: 465196 ave 465196 max 465196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465196 Ave neighs/atom = 232.598 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.871956981847, Press = -0.833536061745053 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -3069.5249 -3069.5249 -3151.428 -3151.428 316.97328 316.97328 135081.1 135081.1 -10.324299 -10.324299 28000 -3069.2924 -3069.2924 -3150.8454 -3150.8454 315.61849 315.61849 135010.44 135010.44 54.464227 54.464227 Loop time of 17.9252 on 1 procs for 1000 steps with 2000 atoms Performance: 4.820 ns/day, 4.979 hours/ns, 55.787 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.587 | 17.587 | 17.587 | 0.0 | 98.11 Neigh | 0.11346 | 0.11346 | 0.11346 | 0.0 | 0.63 Comm | 0.070071 | 0.070071 | 0.070071 | 0.0 | 0.39 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.13913 | 0.13913 | 0.13913 | 0.0 | 0.78 Other | | 0.0158 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6273 ave 6273 max 6273 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: 465248 ave 465248 max 465248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465248 Ave neighs/atom = 232.624 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 312.884216216073, Press = -0.486780170437939 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -3069.2924 -3069.2924 -3150.8454 -3150.8454 315.61849 315.61849 135010.44 135010.44 54.464227 54.464227 29000 -3068.3992 -3068.3992 -3149.034 -3149.034 312.06466 312.06466 135107.86 135107.86 18.825023 18.825023 Loop time of 17.6387 on 1 procs for 1000 steps with 2000 atoms Performance: 4.898 ns/day, 4.900 hours/ns, 56.694 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.315 | 17.315 | 17.315 | 0.0 | 98.16 Neigh | 0.095769 | 0.095769 | 0.095769 | 0.0 | 0.54 Comm | 0.07895 | 0.07895 | 0.07895 | 0.0 | 0.45 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12071 | 0.12071 | 0.12071 | 0.0 | 0.68 Other | | 0.0286 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6313 ave 6313 max 6313 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: 466686 ave 466686 max 466686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466686 Ave neighs/atom = 233.343 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.865331490186, Press = -0.4250108876275 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -3068.3992 -3068.3992 -3149.034 -3149.034 312.06466 312.06466 135107.86 135107.86 18.825023 18.825023 30000 -3070.9545 -3070.9545 -3149.6751 -3149.6751 304.65687 304.65687 135063.23 135063.23 11.935169 11.935169 Loop time of 18.4603 on 1 procs for 1000 steps with 2000 atoms Performance: 4.680 ns/day, 5.128 hours/ns, 54.170 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.135 | 18.135 | 18.135 | 0.0 | 98.24 Neigh | 0.10929 | 0.10929 | 0.10929 | 0.0 | 0.59 Comm | 0.061879 | 0.061879 | 0.061879 | 0.0 | 0.34 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12067 | 0.12067 | 0.12067 | 0.0 | 0.65 Other | | 0.03352 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6233 ave 6233 max 6233 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: 465826 ave 465826 max 465826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465826 Ave neighs/atom = 232.913 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 312.857623772544, Press = -0.345850736828151 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -3070.9545 -3070.9545 -3149.6751 -3149.6751 304.65687 304.65687 135063.23 135063.23 11.935169 11.935169 31000 -3070.3699 -3070.3699 -3150.0829 -3150.0829 308.49757 308.49757 135168.19 135168.19 -57.303488 -57.303488 Loop time of 17.1726 on 1 procs for 1000 steps with 2000 atoms Performance: 5.031 ns/day, 4.770 hours/ns, 58.232 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.81 | 16.81 | 16.81 | 0.0 | 97.89 Neigh | 0.10993 | 0.10993 | 0.10993 | 0.0 | 0.64 Comm | 0.066045 | 0.066045 | 0.066045 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15348 | 0.15348 | 0.15348 | 0.0 | 0.89 Other | | 0.03322 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6344 ave 6344 max 6344 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: 467036 ave 467036 max 467036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467036 Ave neighs/atom = 233.518 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.90701985138, Press = -0.368793233775398 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -3070.3699 -3070.3699 -3150.0829 -3150.0829 308.49757 308.49757 135168.19 135168.19 -57.303488 -57.303488 32000 -3070.1313 -3070.1313 -3150.4481 -3150.4481 310.83441 310.83441 135084.44 135084.44 3.6227434 3.6227434 Loop time of 16.1428 on 1 procs for 1000 steps with 2000 atoms Performance: 5.352 ns/day, 4.484 hours/ns, 61.947 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.853 | 15.853 | 15.853 | 0.0 | 98.21 Neigh | 0.089905 | 0.089905 | 0.089905 | 0.0 | 0.56 Comm | 0.052762 | 0.052762 | 0.052762 | 0.0 | 0.33 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.13126 | 0.13126 | 0.13126 | 0.0 | 0.81 Other | | 0.0154 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6250 ave 6250 max 6250 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: 466030 ave 466030 max 466030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466030 Ave neighs/atom = 233.015 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.938846140875, Press = -0.392203945234599 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -3070.1313 -3070.1313 -3150.4481 -3150.4481 310.83441 310.83441 135084.44 135084.44 3.6227434 3.6227434 33000 -3069.1236 -3069.1236 -3149.8965 -3149.8965 312.59938 312.59938 135056.4 135056.4 22.116032 22.116032 Loop time of 19.8309 on 1 procs for 1000 steps with 2000 atoms Performance: 4.357 ns/day, 5.509 hours/ns, 50.426 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.352 | 19.352 | 19.352 | 0.0 | 97.58 Neigh | 0.21526 | 0.21526 | 0.21526 | 0.0 | 1.09 Comm | 0.085641 | 0.085641 | 0.085641 | 0.0 | 0.43 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16209 | 0.16209 | 0.16209 | 0.0 | 0.82 Other | | 0.01589 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6270 ave 6270 max 6270 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: 465694 ave 465694 max 465694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465694 Ave neighs/atom = 232.847 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.961585103769, Press = -0.466360647162876 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -3069.1236 -3069.1236 -3149.8965 -3149.8965 312.59938 312.59938 135056.4 135056.4 22.116032 22.116032 34000 -3071.4406 -3071.4406 -3152.4644 -3152.4644 313.57029 313.57029 135128.46 135128.46 -70.535039 -70.535039 Loop time of 17.936 on 1 procs for 1000 steps with 2000 atoms Performance: 4.817 ns/day, 4.982 hours/ns, 55.754 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.667 | 17.667 | 17.667 | 0.0 | 98.50 Neigh | 0.077763 | 0.077763 | 0.077763 | 0.0 | 0.43 Comm | 0.053707 | 0.053707 | 0.053707 | 0.0 | 0.30 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.12226 | 0.12226 | 0.12226 | 0.0 | 0.68 Other | | 0.01561 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6322 ave 6322 max 6322 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: 468210 ave 468210 max 468210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468210 Ave neighs/atom = 234.105 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 312.897068494994, Press = -0.334650065318468 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -3071.4406 -3071.4406 -3152.4644 -3152.4644 313.57029 313.57029 135128.46 135128.46 -70.535039 -70.535039 35000 -3064.1779 -3064.1779 -3148.5422 -3148.5422 326.49865 326.49865 135300.69 135300.69 -70.440295 -70.440295 Loop time of 17.0921 on 1 procs for 1000 steps with 2000 atoms Performance: 5.055 ns/day, 4.748 hours/ns, 58.507 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.805 | 16.805 | 16.805 | 0.0 | 98.32 Neigh | 0.095123 | 0.095123 | 0.095123 | 0.0 | 0.56 Comm | 0.053085 | 0.053085 | 0.053085 | 0.0 | 0.31 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.12302 | 0.12302 | 0.12302 | 0.0 | 0.72 Other | | 0.01549 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6227 ave 6227 max 6227 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: 466184 ave 466184 max 466184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466184 Ave neighs/atom = 233.092 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.893395218313, Press = -0.51195473311088 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -3064.1779 -3064.1779 -3148.5422 -3148.5422 326.49865 326.49865 135300.69 135300.69 -70.440295 -70.440295 36000 -3063.1714 -3063.1714 -3146.5545 -3146.5545 322.70155 322.70155 135096.44 135096.44 83.276776 83.276776 Loop time of 16.6043 on 1 procs for 1000 steps with 2000 atoms Performance: 5.203 ns/day, 4.612 hours/ns, 60.225 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.28 | 16.28 | 16.28 | 0.0 | 98.05 Neigh | 0.10925 | 0.10925 | 0.10925 | 0.0 | 0.66 Comm | 0.053308 | 0.053308 | 0.053308 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14624 | 0.14624 | 0.14624 | 0.0 | 0.88 Other | | 0.01557 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6217 ave 6217 max 6217 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: 464956 ave 464956 max 464956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464956 Ave neighs/atom = 232.478 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.910031488189, Press = -0.618837819428339 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -3063.1714 -3063.1714 -3146.5545 -3146.5545 322.70155 322.70155 135096.44 135096.44 83.276776 83.276776 37000 -3069.2668 -3069.2668 -3151.5183 -3151.5183 318.3218 318.3218 134653.44 134653.44 258.55978 258.55978 Loop time of 17.2502 on 1 procs for 1000 steps with 2000 atoms Performance: 5.009 ns/day, 4.792 hours/ns, 57.971 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.885 | 16.885 | 16.885 | 0.0 | 97.88 Neigh | 0.12963 | 0.12963 | 0.12963 | 0.0 | 0.75 Comm | 0.079591 | 0.079591 | 0.079591 | 0.0 | 0.46 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14057 | 0.14057 | 0.14057 | 0.0 | 0.81 Other | | 0.01568 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6304 ave 6304 max 6304 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: 464394 ave 464394 max 464394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464394 Ave neighs/atom = 232.197 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.975152027933, Press = -0.460438887753159 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -3069.2668 -3069.2668 -3151.5183 -3151.5183 318.3218 318.3218 134653.44 134653.44 258.55978 258.55978 38000 -3068.6468 -3068.6468 -3148.072 -3148.072 307.38394 307.38394 134736.38 134736.38 244.75107 244.75107 Loop time of 15.3645 on 1 procs for 1000 steps with 2000 atoms Performance: 5.623 ns/day, 4.268 hours/ns, 65.085 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.067 | 15.067 | 15.067 | 0.0 | 98.06 Neigh | 0.096361 | 0.096361 | 0.096361 | 0.0 | 0.63 Comm | 0.056912 | 0.056912 | 0.056912 | 0.0 | 0.37 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.12861 | 0.12861 | 0.12861 | 0.0 | 0.84 Other | | 0.01569 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6288 ave 6288 max 6288 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: 463990 ave 463990 max 463990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463990 Ave neighs/atom = 231.995 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.937021960297, Press = -0.0224317448673469 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -3068.6468 -3068.6468 -3148.072 -3148.072 307.38394 307.38394 134736.38 134736.38 244.75107 244.75107 39000 -3069.2671 -3069.2671 -3152.4325 -3152.4325 321.85879 321.85879 135040.76 135040.76 7.0094655 7.009cs for 1000 steps with 2000 atoms Performance: 5.528 ns/day, 4.342 hours/ns, 63.976 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.357 | 15.357 | 15.357 | 0.0 | 98.25 Neigh | 0.082536 | 0.082536 | 0.082536 | 0.0 | 0.53 Comm | 0.054486 | 0.054486 | 0.054486 | 0.0 | 0.35 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.12139 | 0.12139 | 0.12139 | 0.0 | 0.78 Other | | 0.01584 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 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: 467002 ave 467002 max 467002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467002 Ave neighs/atom = 233.501 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 292.631207961445, Press = 0.409724800291988 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -3080.5629 -3080.5629 -3155.3841 -3155.3841 289.5656 289.5656 134524.02 134524.02 198.13633 198.13633 40000 -3081.6509 -3081.6509 -3155.2679 -3155.2679 284.90534 284.90534 134783.99 134783.99 10.444253 10.444253 Loop time of 15.7535 on 1 procs for 1000 steps with 2000 atoms Performance: 5.485 ns/day, 4.376 hours/ns, 63.478 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.442 | 15.442 | 15.442 | 0.0 | 98.02 Neigh | 0.10774 | 0.10774 | 0.10774 | 0.0 | 0.68 Comm | 0.053471 | 0.053471 | 0.053471 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.77 Other | | 0.02878 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6305 ave 6305 max 6305 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: 471040 ave 471040 max 471040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471040 Ave neighs/atom = 235.52 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.687062108794, Press = 0.741775714575551 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -3081.6509 -3081.6509 -3155.2679 -3155.2679 284.90534 284.90534 134783.99 134783.99 10.444253 10.444253 41000 -3079.6082 -3079.6082 -3154.8441 -3154.8441 291.17069 291.17069 135571.63 135571.63 -424.03221 -424.03221 Loop time of 14.9961 on 1 procs for 1000 steps with 2000 atoms Performance: 5.761 ns/day, 4.166 hours/ns, 66.684 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.678 | 14.678 | 14.678 | 0.0 | 97.88 Neigh | 0.12956 | 0.12956 | 0.12956 | 0.0 | 0.86 Comm | 0.053161 | 0.053161 | 0.053161 | 0.0 | 0.35 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.11952 | 0.11952 | 0.11952 | 0.0 | 0.80 Other | | 0.0155 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6298 ave 6298 max 6298 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: 464394 ave 464394 max 464394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464394 Ave neighs/atom = 232.197 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 292.6918907491, Press = 0.405521775408631 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -3079.6082 -3079.6082 -3154.8441 -3154.8441 291.17069 291.17069 135571.63 135571.63 -424.03221 -424.03221 42000 -3074.6455 -3074.6455 -3152.2962 -3152.2962 300.51623 300.51623 135100.52 135100.52 -62.921196 -62.921196 Loop time of 14.7865 on 1 procs for 1000 steps with 2000 atoms Performance: 5.843 ns/day, 4.107 hours/ns, 67.629 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.499 | 14.499 | 14.499 | 0.0 | 98.06 Neigh | 0.097099 | 0.097099 | 0.097099 | 0.0 | 0.66 Comm | 0.052372 | 0.052372 | 0.052372 | 0.0 | 0.35 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12256 | 0.12256 | 0.12256 | 0.0 | 0.83 Other | | 0.01532 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6217 ave 6217 max 6217 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: 465506 ave 465506 max 465506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465506 Ave neighs/atom = 232.753 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.708564729097, Press = 0.13999748602207 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -3074.6455 -3074.6455 -3152.2962 -3152.2962 300.51623 300.51623 135100.52 135100.52 -62.921196 -62.921196 43000 -3079.2877 -3079.2877 -3156.2098 -3156.2098 297.69629 297.69629 134722.15 134722.15 75.857337 75.857337 Loop time of 14.9063 on 1 procs for 1000 steps with 2000 atoms Performance: 5.796 ns/day, 4.141 hours/ns, 67.086 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.637 | 14.637 | 14.637 | 0.0 | 98.19 Neigh | 0.081209 | 0.081209 | 0.081209 | 0.0 | 0.54 Comm | 0.053005 | 0.053005 | 0.053005 | 0.0 | 0.36 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.11923 | 0.11923 | 0.11923 | 0.0 | 0.80 Other | | 0.01564 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6319 ave 6319 max 6319 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: 468706 ave 468706 max 468706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468706 Ave neighs/atom = 234.353 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 292.751753389886, Press = 0.153604208286905 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -3079.2877 -3079.2877 -3156.2098 -3156.2098 297.69629 297.69629 134722.15 134722.15 75.857337 75.857337 44000 -3078.8164 -3078.8164 -3155.9023 -3155.9023 298.33048 298.33048 134541.31 134541.31 202.49572 202.49572 Loop time of 15.2034 on 1 procs for 1000 steps with 2000 atoms Performance: 5.683 ns/day, 4.223 hours/ns, 65.775 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.919 | 14.919 | 14.919 | 0.0 | 98.13 Neigh | 0.094672 | 0.094672 | 0.094672 | 0.0 | 0.62 Comm | 0.053579 | 0.053579 | 0.053579 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.12079 | 0.12079 | 0.12079 | 0.0 | 0.79 Other | | 0.01571 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6341 ave 6341 max 6341 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: 469936 ave 469936 max 469936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469936 Ave neighs/atom = 234.968 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.777479404231, Press = 0.437343675989087 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -3078.8164 -3078.8164 -3155.9023 -3155.9023 298.33048 298.33048 134541.31 134541.31 202.49572 202.49572 45000 -3080.7736 -3080.7736 -3155.6646 -3155.6646 289.83602 289.83602 134917.98 134917.98 -43.474879 -43.474879 Loop time of 15.3596 on 1 procs for 1000 steps with 2000 atoms Performance: 5.625 ns/day, 4.267 hours/ns, 65.106 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.066 | 15.066 | 15.066 | 0.0 | 98.09 Neigh | 0.10161 | 0.10161 | 0.10161 | 0.0 | 0.66 Comm | 0.054187 | 0.054187 | 0.054187 | 0.0 | 0.35 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12175 | 0.12175 | 0.12175 | 0.0 | 0.79 Other | | 0.01584 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6330 ave 6330 max 6330 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: 471746 ave 471746 max 471746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471746 Ave neighs/atom = 235.873 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.817672287861, Press = 0.592716003634953 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -3080.7736 -3080.7736 -3155.6646 -3155.6646 289.83602 289.83602 134917.98 134917.98 -43.474879 -43.474879 46000 -3079.7515 -3079.7515 -3155.331 -3155.331 292.50016 292.50016 135504.81 135504.81 -379.07013 -379.07013 Loop time of 15.042 on 1 procs for 1000 steps with 2000 atoms Performance: 5.744 ns/day, 4.178 hours/ns, 66.480 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.756 | 14.756 | 14.756 | 0.0 | 98.10 Neigh | 0.097656 | 0.097656 | 0.097656 | 0.0 | 0.65 Comm | 0.053108 | 0.053108 | 0.053108 | 0.0 | 0.35 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.11981 | 0.11981 | 0.11981 | 0.0 | 0.80 Other | | 0.01572 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6248 ave 6248 max 6248 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: 466588 ave 466588 max 466588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466588 Ave neighs/atom = 233.294 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.852609533775, Press = 0.337056231894291 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -3079.7515 -3079.7515 -3155.331 -3155.331 292.50016 292.50016 135504.81 135504.81 -379.07013 -379.07013 47000 -3082.2491 -3082.2491 -3156.283 -3156.283 286.51871 286.51871 134951.6 134951.6 -84.403845 -84.403845 Loop time of 14.6932 on 1 procs for 1000 steps with 2000 atoms Performance: 5.880 ns/day, 4.081 hours/ns, 68.059 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.393 | 14.393 | 14.393 | 0.0 | 97.96 Neigh | 0.115 | 0.115 | 0.115 | 0.0 | 0.78 Comm | 0.052387 | 0.052387 | 0.052387 | 0.0 | 0.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.11764 | 0.11764 | 0.11764 | 0.0 | 0.80 Other | | 0.01524 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6308 ave 6308 max 6308 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: 466144 ave 466144 max 466144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466144 Ave neighs/atom = 233.072 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 292.826329424993, Press = -0.0283656507437825 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -3082.2491 -3082.2491 -3156.283 -3156.283 286.51871 286.51871 134951.6 134951.6 -84.403845 -84.403845 48000 -3079.3591 -3079.3591 -3154.6802 -3154.6802 291.50039 291.50039 134610.57 134610.57 164.02777 164.02777 Loop time of 15.164 on 1 procs for 1000 steps with 2000 atoms Performance: 5.698 ns/day, 4.212 hours/ns, 65.946 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.862 | 14.862 | 14.862 | 0.0 | 98.01 Neigh | 0.11007 | 0.11007 | 0.11007 | 0.0 | 0.73 Comm | 0.053544 | 0.053544 | 0.053544 | 0.0 | 0.35 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12267 | 0.12267 | 0.12267 | 0.0 | 0.81 Other | | 0.01575 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6332 ave 6332 max 6332 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: 468634 ave 468634 max 468634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468634 Ave neighs/atom = 234.317 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.835082666903, Press = 0.279131233380036 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -3079.3591 -3079.3591 -3154.6802 -3154.6802 291.50039 291.50039 134610.57 134610.57 164.02777 164.02777 49000 -3081.8318 -3081.8318 -3155.8803 -3155.8803 286.57531 286.57531 134701.52 134701.52 71.050099 71.050099 Loop time of 15.068 on 1 procs for 1000 steps with 2000 atoms Performance: 5.734 ns/day, 4.186 hours/ns, 66.366 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.782 | 14.782 | 14.782 | 0.0 | 98.10 Neigh | 0.095228 | 0.095228 | 0.095228 | 0.0 | 0.63 Comm | 0.053305 | 0.053305 | 0.053305 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1217 | 0.1217 | 0.1217 | 0.0 | 0.81 Other | | 0.01574 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6274 ave 6274 max 6274 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: 471074 ave 471074 max 471074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471074 Ave neighs/atom = 235.537 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.854196435167, Press = 0.435697060085478 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -3081.8318 -3081.8318 -3155.8803 -3155.8803 286.57531 286.57531 134701.52 134701.52 71.050099 71.050099 50000 -3082.8207 -3082.8207 -3156.346 -3156.346 284.55046 284.55046 135071.23 135071.23 -164.64664 -164.64664 Loop time of 15.1724 on 1 procs for 1000 steps with 2000 atoms Performance: 5.695 ns/day, 4.215 hours/ns, 65.909 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.889 | 14.889 | 14.889 | 0.0 | 98.13 Neigh | 0.093776 | 0.093776 | 0.093776 | 0.0 | 0.62 Comm | 0.053684 | 0.053684 | 0.053684 | 0.0 | 0.35 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12016 | 0.12016 | 0.12016 | 0.0 | 0.79 Other | | 0.01563 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6376 ave 6376 max 6376 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: 470090 ave 470090 max 470090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470090 Ave neighs/atom = 235.045 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.815143491262, Press = 0.424654773603738 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -3082.8207 -3082.8207 -3156.346 -3156.346 284.55046 284.55046 135071.23 135071.23 -164.64664 -164.64664 51000 -3081.1555 -3081.1555 -3155.9013 -3155.9013 289.27367 289.27367 135213.41 135213.41 -228.05179 -228.05179 Loop time of 15.3484 on 1 procs for 1000 steps with 2000 atoms Performance: 5.629 ns/day, 4.263 hours/ns, 65.153 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.062 | 15.062 | 15.062 | 0.0 | 98.14 Neigh | 0.094383 | 0.094383 | 0.094383 | 0.0 | 0.61 Comm | 0.054259 | 0.054259 | 0.054259 | 0.0 | 0.35 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.1214 | 0.1214 | 0.1214 | 0.0 | 0.79 Other | | 0.016 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6250 ave 6250 max 6250 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: 465958 ave 465958 max 465958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465958 Ave neighs/atom = 232.979 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.823696223495, Press = -0.0669418309527751 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -3081.1555 -3081.1555 -3155.9013 -3155.9013 289.27367 289.27367 135213.41 135213.41 -228.05179 -228.05179 52000 -3079.0383 -3079.0383 -3154.693 -3154.693 292.79171 292.79171 134470.79 134470.79 256.35018 256.35018 Loop time of 15.065 on 1 procs for 1000 steps with 2000 atoms Performance: 5.735 ns/day, 4.185 hours/ns, 66.379 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.78 | 14.78 | 14.78 | 0.0 | 98.11 Neigh | 0.094714 | 0.094714 | 0.094714 | 0.0 | 0.63 Comm | 0.053002 | 0.053002 | 0.053002 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12104 | 0.12104 | 0.12104 | 0.0 | 0.80 Other | | 0.01588 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6235 ave 6235 max 6235 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: 465468 ave 465468 max 465468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465468 Ave neighs/atom = 232.734 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.824524259012, Press = -0.0115864100524389 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -3079.0383 -3079.0383 -3154.693 -3154.693 292.79171 292.79171 134470.79 134470.79 256.35018 256.35018 53000 -3078.2839 -3078.2839 -3155.9691 -3155.9691 300.64975 300.64975 134648.08 134648.08 130.43543 130.43543 Loop time of 15.4518 on 1 procs for 1000 steps with 2000 atoms Performance: 5.592 ns/day, 4.292 hours/ns, 64.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.156 | 15.156 | 15.156 | 0.0 | 98.09 Neigh | 0.10267 | 0.10267 | 0.10267 | 0.0 | 0.66 Comm | 0.05491 | 0.05491 | 0.05491 | 0.0 | 0.36 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12194 | 0.12194 | 0.12194 | 0.0 | 0.79 Other | | 0.01616 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6358 ave 6358 max 6358 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: 469660 ave 469660 max 469660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469660 Ave neighs/atom = 234.83 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.861263087703, Press = 0.364155764975582 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -3078.2839 -3078.2839 -3155.9691 -3155.9691 300.64975 300.64975 134648.08 134648.08 130.43543 130.43543 54000 -3078.2933 -3078.2933 -3155.3751 -3155.3751 298.3143 298.3143 134911.05 134911.05 -29.822851 -29.822851 Loop time of 15.5239 on 1 procs for 1000 steps with 2000 atoms Performance: 5.566 ns/day, 4.312 hours/ns, 64.417 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.235 | 15.235 | 15.235 | 0.0 | 98.14 Neigh | 0.095289 | 0.095289 | 0.095289 | 0.0 | 0.61 Comm | 0.054864 | 0.054864 | 0.054864 | 0.0 | 0.35 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.1223 | 0.1223 | 0.1223 | 0.0 | 0.79 Other | | 0.01619 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6389 ave 6389 max 6389 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: 469990 ave 469990 max 469990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469990 Ave neighs/atom = 234.995 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.847252573883, Press = 0.438266021540399 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -3078.2933 -3078.2933 -3155.3751 -3155.3751 298.3143 298.3143 134911.05 134911.05 -29.822851 -29.822851 55000 -3077.614 -3077.614 -3155.1533 -3155.1533 300.08519 300.08519 135217.01 135217.01 -202.02187 -202.02187 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 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.788 | 14.788 | 14.788 | 0.0 | 98.19 Neigh | 0.083153 | 0.083153 | 0.083153 | 0.0 | 0.55 Comm | 0.052995 | 0.052995 | 0.052995 | 0.0 | 0.35 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.11988 | 0.11988 | 0.11988 | 0.0 | 0.80 Other | | 0.01578 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6355 ave 6355 max 6355 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: 471530 ave 471530 max 471530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471530 Ave neighs/atom = 235.765 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 292.834214999546, Press = 0.204665544023897 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -3077.614 -3077.614 -3155.1533 -3155.1533 300.08519 300.08519 135217.01 135217.01 -202.02187 -202.02187 56000 -3078.3384 -3078.3384 -3155.5786 -3155.5786 298.92759 298.92759 134791.28 134791.28 49.933939 49.933939 Loop time of 15.043 on 1 procs for 1000 steps with 2000 atoms Performance: 5.744 ns/day, 4.179 hours/ns, 66.476 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.785 | 14.785 | 14.785 | 0.0 | 98.29 Neigh | 0.06695 | 0.06695 | 0.06695 | 0.0 | 0.45 Comm | 0.054927 | 0.054927 | 0.054927 | 0.0 | 0.37 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.11987 | 0.11987 | 0.11987 | 0.0 | 0.80 Other | | 0.01574 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6291 ave 6291 max 6291 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: 470014 ave 470014 max 470014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470014 Ave neighs/atom = 235.007 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 292.816883246763, Press = -0.0029744440268491 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -3078.3384 -3078.3384 -3155.5786 -3155.5786 298.92759 298.92759 134791.28 134791.28 49.933939 49.933939 57000 -3080.0823 -3080.0823 -3156.7661 -3156.7661 296.77403 296.77403 134253.1 134253.1 358.0662 358.0662 Loop time of 15.4297 on 1 procs for 1000 steps with 2000 atoms Performance: 5.600 ns/day, 4.286 hours/ns, 64.810 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.108 | 15.108 | 15.108 | 0.0 | 97.92 Neigh | 0.12902 | 0.12902 | 0.12902 | 0.0 | 0.84 Comm | 0.054461 | 0.054461 | 0.054461 | 0.0 | 0.35 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12176 | 0.12176 | 0.12176 | 0.0 | 0.79 Other | | 0.01609 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6364 ave 6364 max 6364 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: 472760 ave 472760 max 472760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472760 Ave neighs/atom = 236.38 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 292.836440261517, Press = 0.293915960791512 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -3080.0823 -3080.0823 -3156.7661 -3156.7661 296.77403 296.77403 134253.1 134253.1 358.0662 358.0662 58000 -3076.7466 -3076.7466 -3153.0998 -3153.0998 295.4949 295.4949 134871.73 134871.73 40.024497 40.024497 Loop time of 15.3229 on 1 procs for 1000 steps with 2000 atoms Performance: 5.639 ns/day, 4.256 hours/ns, 65.262 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.031 | 15.031 | 15.031 | 0.0 | 98.09 Neigh | 0.10089 | 0.10089 | 0.10089 | 0.0 | 0.66 Comm | 0.053659 | 0.053659 | 0.053659 | 0.0 | 0.35 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12185 | 0.12185 | 0.12185 | 0.0 | 0.80 Other | | 0.0159 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6309 ave 6309 max 6309 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: 469100 ave 469100 max 469100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469100 Ave neighs/atom = 234.55 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.805304894006, Press = 0.528894297663364 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -3076.7466 -3076.7466 -3153.0998 -3153.0998 295.4949 295.4949 134871.73 134871.73 40.024497 40.024497 59000 -3080.8279 -3080.8279 -3155.6353 -3155.6353 289.51248 289.51248 135151.99 135151.99 -198.47563 -198.47563 Loop time of 15.2236 on 1 procs for 1000 steps with 2000 atoms Performance: 5.675 ns/day, 4.229 hours/ns, 65.688 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.935 | 14.935 | 14.935 | 0.0 | 98.10 Neigh | 0.096568 | 0.096568 | 0.096568 | 0.0 | 0.63 Comm | 0.054501 | 0.054501 | 0.054501 | 0.0 | 0.36 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12145 | 0.12145 | 0.12145 | 0.0 | 0.80 Other | | 0.01601 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6334 ave 6334 max 6334 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: 468156 ave 468156 max 468156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468156 Ave neighs/atom = 234.078 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.794462749871, Press = 0.39257772668251 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -3080.8279 -3080.8279 -3155.6353 -3155.6353 289.51248 289.51248 135151.99 135151.99 -198.47563 -198.47563 60000 -3082.2585 -3082.2585 -3157.0289 -3157.0289 289.36948 289.36948 134895.34 134895.34 -69.407311 -69.407311 Loop time of 15.3299 on 1 procs for 1000 steps with 2000 atoms Performance: 5.636 ns/day, 4.258 hours/ns, 65.232 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.034 | 15.034 | 15.034 | 0.0 | 98.07 Neigh | 0.10344 | 0.10344 | 0.10344 | 0.0 | 0.67 Comm | 0.054457 | 0.054457 | 0.054457 | 0.0 | 0.36 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12169 | 0.12169 | 0.12169 | 0.0 | 0.79 Other | | 0.01587 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6299 ave 6299 max 6299 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: 469906 ave 469906 max 469906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469906 Ave neighs/atom = 234.953 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.775580008614, Press = 0.140452311102934 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -3082.2585 -3082.2585 -3157.0289 -3157.0289 289.36948 289.36948 134895.34 134895.34 -69.407311 -69.407311 61000 -3079.6979 -3079.6979 -3156.0114 -3156.0114 295.34103 295.34103 134648.07 134648.07 126.84984 126.84984 Loop time of 15.5598 on 1 procs for 1000 steps with 2000 atoms Performance: 5.553 ns/day, 4.322 hours/ns, 64.268 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.266 | 15.266 | 15.266 | 0.0 | 98.11 Neigh | 0.10002 | 0.10002 | 0.10002 | 0.0 | 0.64 Comm | 0.054362 | 0.054362 | 0.054362 | 0.0 | 0.35 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12275 | 0.12275 | 0.12275 | 0.0 | 0.79 Other | | 0.01628 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6248 ave 6248 max 6248 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: 468838 ave 468838 max 468838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468838 Ave neighs/atom = 234.419 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.799082630797, Press = 0.218630807395964 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -3079.6979 -3079.6979 -3156.0114 -3156.0114 295.34103 295.34103 134648.07 134648.07 126.84984 126.84984 62000 -3079.9305 -3079.9305 -3156.5713 -3156.5713 296.60767 296.60767 134569.68 134569.68 159.3201 159.3201 Loop time of 15.0458 on 1 procs for 1000 steps with 2000 atoms Performance: 5.742 ns/day, 4.179 hours/ns, 66.464 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.791 | 14.791 | 14.791 | 0.0 | 98.31 Neigh | 0.06599 | 0.06599 | 0.06599 | 0.0 | 0.44 Comm | 0.052947 | 0.052947 | 0.052947 | 0.0 | 0.35 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12012 | 0.12012 | 0.12012 | 0.0 | 0.80 Other | | 0.0157 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6312 ave 6312 max 6312 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: 466840 ave 466840 max 466840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466840 Ave neighs/atom = 233.42 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 292.80992543374, Press = 0.452281964027283 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -3079.9305 -3079.9305 -3156.5713 -3156.5713 296.60767 296.60767 134569.68 134569.68 159.3201 159.3201 63000 -3081.7457 -3081.7457 -3155.9189 -3155.9189 287.05799 287.05799 135157.26 135157.26 -205.84838 -205.84838 Loop time of 15.2056 on 1 procs for 1000 steps with 2000 atoms Performance: 5.682 ns/day, 4.224 hours/ns, 65.765 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.906 | 14.906 | 14.906 | 0.0 | 98.03 Neigh | 0.10831 | 0.10831 | 0.10831 | 0.0 | 0.71 Comm | 0.054228 | 0.054228 | 0.054228 | 0.0 | 0.36 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12105 | 0.12105 | 0.12105 | 0.0 | 0.80 Other | | 0.01573 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6406 ave 6406 max 6406 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: 473592 ave 473592 max 473592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473592 Ave neighs/atom = 236.796 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.863856880891, Press = 0.513010732445599 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -3081.7457 -3081.7457 -3155.9189 -3155.9189 287.05799 287.05799 135157.26 135157.26 -205.84838 -205.84838 64000 -3076.4583 -3076.4583 -3153.4501 -3153.4501 297.96623 297.96623 135373.7 135373.7 -277.7449 -277.7449 Loop time of 15.289 on 1 procs for 1000 steps with 2000 atoms Performance: 5.651 ns/day, 4.247 hours/ns, 65.406 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.003 | 15.003 | 15.003 | 0.0 | 98.13 Neigh | 0.095107 | 0.095107 | 0.095107 | 0.0 | 0.62 Comm | 0.053881 | 0.053881 | 0.053881 | 0.0 | 0.35 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.12084 | 0.12084 | 0.12084 | 0.0 | 0.79 Other | | 0.01577 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 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: 471506 ave 471506 max 471506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471506 Ave neighs/atom = 235.753 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.868863943449, Press = 0.191328867277212 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -3076.4583 -3076.4583 -3153.4501 -3153.4501 297.96623 297.96623 135373.7 135373.7 -277.7449 -277.7449 65000 -3078.0914 -3078.0914 -3155.2349 -3155.2349 298.55321 298.55321 134919.11 134919.11 -38.150142 -38.150142 Loop time of 15.4413 on 1 procs for 1000 steps with 2000 atoms Performance: 5.595 ns/day, 4.289 hours/ns, 64.761 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.17 | 15.17 | 15.17 | 0.0 | 98.24 Neigh | 0.07891 | 0.07891 | 0.07891 | 0.0 | 0.51 Comm | 0.054081 | 0.054081 | 0.054081 | 0.0 | 0.35 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.12218 | 0.12218 | 0.12218 | 0.0 | 0.79 Other | | 0.01609 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6357 ave 6357 max 6357 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: 471080 ave 471080 max 471080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471080 Ave neighs/atom = 235.54 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 292.861917345974, Press = 0.152767550892211 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -3078.0914 -3078.0914 -3155.2349 -3155.2349 298.55321 298.55321 134919.11 134919.11 -38.150142 -38.150142 66000 -3080.3552 -3080.3552 -3155.7974 -3155.7974 291.96923 291.96923 134694.04 134694.04 90.18984 90.18984 Loop time of 15.413 on 1 procs for 1000 steps with 2000 atoms Performance: 5.606 ns/day, 4.281 hours/ns, 64.880 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.139 | 15.139 | 15.139 | 0.0 | 98.22 Neigh | 0.081473 | 0.081473 | 0.081473 | 0.0 | 0.53 Comm | 0.054415 | 0.054415 | 0.054415 | 0.0 | 0.35 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.1225 | 0.1225 | 0.1225 | 0.0 | 0.79 Other | | 0.016 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6349 ave 6349 max 6349 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: 468050 ave 468050 max 468050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468050 Ave neighs/atom = 234.025 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 292.913078169298, Press = 0.23717819971346 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -3080.3552 -3080.3552 -3155.7974 -3155.7974 291.96923 291.96923 134694.04 134694.04 90.18984 90.18984 67000 -3083.2621 -3083.2621 -3157.8346 -3157.8346 288.60346 288.60346 134698.06 134698.06 42.884291 42.884291 Loop time of 15.3061 on 1 procs for 1000 steps with 2000 atoms Performance: 5.645 ns/day, 4.252 hours/ns, 65.334 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.043 | 15.043 | 15.043 | 0.0 | 98.28 Neigh | 0.070795 | 0.070795 | 0.070795 | 0.0 | 0.46 Comm | 0.054116 | 0.054116 | 0.054116 | 0.0 | 0.35 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12193 | 0.12193 | 0.12193 | 0.0 | 0.80 Other | | 0.01595 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6328 ave 6328 max 6328 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: 468194 ave 468194 max 468194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468194 Ave neighs/atom = 234.097 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 292.921135857653, Press = 0.310340469688888 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -3083.2621 -3083.2621 -3157.8346 -3157.8346 288.60346 288.60346 134698.06 134698.06 42.884291 42.884291 68000 -3082.4668 -3082.4668 -3157.1175 -3157.1175 288.90592 288.90592 134778.11 134778.11 13.846233 13.846233 Loop time of 15.0164 on 1 procs for 1000 steps with 2000 atoms Performance: 5.754 ns/day, 4.171 hours/ns, 66.594 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.756 | 14.756 | 14.756 | 0.0 | 98.27 Neigh | 0.071554 | 0.071554 | 0.071554 | 0.0 | 0.48 Comm | 0.053222 | 0.053222 | 0.053222 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11965 | 0.11965 | 0.11965 | 0.0 | 0.80 Other | | 0.01569 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6327 ave 6327 max 6327 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: 468406 ave 468406 max 468406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468406 Ave neighs/atom = 234.203 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 292.91301844193, Press = 0.217490860489268 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -3082.4668 -3082.4668 -3157.1175 -3157.1175 288.90592 288.90592 134778.11 134778.11 13.846233 13.846233 69000 -3079.2876 -3079.2876 -3156.3306 -3156.3306 298.1645 298.1645 134869.64 134869.64 -13.973017 -13.973017 Loop time of 15.2912 on 1 procs for 1000 steps with 2000 atoms Performance: 5.650 ns/day, 4.248 hours/ns, 65.397 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.024 | 15.024 | 15.024 | 0.0 | 98.25 Neigh | 0.076434 | 0.076434 | 0.076434 | 0.0 | 0.50 Comm | 0.053551 | 0.053551 | 0.053551 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.12117 | 0.12117 | 0.12117 | 0.0 | 0.79 Other | | 0.01611 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6335 ave 6335 max 6335 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: 469176 ave 469176 max 469176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469176 Ave neighs/atom = 234.588 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 292.90994014252, Press = 0.2226317300827 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -3079.2876 -3079.2876 -3156.3306 -3156.3306 298.1645 298.1645 134869.64 134869.64 -13.973017 -13.973017 70000 -3083.1915 -3083.1915 -3156.1658 -3156.1658 282.41822 282.41822 134732.79 134732.79 34.978525 34.978525 Loop time of 15.2883 on 1 procs for 1000 steps with 2000 atoms Performance: 5.651 ns/day, 4.247 hours/ns, 65.410 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15 | 15 | 15 | 0.0 | 98.11 Neigh | 0.096292 | 0.096292 | 0.096292 | 0.0 | 0.63 Comm | 0.054459 | 0.054459 | 0.054459 | 0.0 | 0.36 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.79 Other | | 0.01626 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6324 ave 6324 max 6324 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: 470308 ave 470308 max 470308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470308 Ave neighs/atom = 235.154 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.906029046241, Press = 0.245086990533793 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -3083.1915 -3083.1915 -3156.1658 -3156.1658 282.41822 282.41822 134732.79 134732.79 34.978525 34.978525 71000 -3081.9109 -3081.9109 -3156.3574 -3156.3574 288.11582 288.11582 134713.85 134713.85 54.342926 54.342926 Loop time of 15.5515 on 1 procs for 1000 steps with 2000 atoms Performance: 5.556 ns/day, 4.320 hours/ns, 64.303 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.255 | 15.255 | 15.255 | 0.0 | 98.09 Neigh | 0.10241 | 0.10241 | 0.10241 | 0.0 | 0.66 Comm | 0.054838 | 0.054838 | 0.054838 | 0.0 | 0.35 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.12291 | 0.12291 | 0.12291 | 0.0 | 0.79 Other | | 0.01628 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6337 ave 6337 max 6337 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: 470594 ave 470594 max 470594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470594 Ave neighs/atom = 235.297 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.910312215546, Press = 0.172536033921077 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -3081.9109 -3081.9109 -3156.3574 -3156.3574 288.11582 288.11582 134713.85 134713.85 54.342926 54.342926 72000 -3079.703 -3079.703 -3155.5134 -3155.5134 293.39409 293.39409 134533.22 134533.22 182.2723 182.2723 Loop time of 15.6234 on 1 procs for 1000 steps with 2000 atoms Performance: 5.530 ns/day, 4.340 hours/ns, 64.006 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.322 | 15.322 | 15.322 | 0.0 | 98.07 Neigh | 0.10634 | 0.10634 | 0.10634 | 0.0 | 0.68 Comm | 0.055006 | 0.055006 | 0.055006 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12341 | 0.12341 | 0.12341 | 0.0 | 0.79 Other | | 0.01619 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6334 ave 6334 max 6334 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: 470578 ave 470578 max 470578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470578 Ave neighs/atom = 235.289 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.940765163519, Press = 0.199607783401157 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -3079.703 -3079.703 -3155.5134 -3155.5134 293.39409 293.39409 134533.22 134533.22 182.2723 182.2723 73000 -3078.931 -3078.931 -3155.2316 -3155.2316 295.29124 295.29124 134821.35 134821.35 31.976607 31.976607 Loop time of 15.0249 on 1 procs for 1000 steps with 2000 atoms Performance: 5.750 ns/day, 4.174 hours/ns, 66.556 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.741 | 14.741 | 14.741 | 0.0 | 98.11 Neigh | 0.093944 | 0.093944 | 0.093944 | 0.0 | 0.63 Comm | 0.053772 | 0.053772 | 0.053772 | 0.0 | 0.36 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11996 | 0.11996 | 0.11996 | 0.0 | 0.80 Other | | 0.01566 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6356 ave 6356 max 6356 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: 469914 ave 469914 max 469914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469914 Ave neighs/atom = 234.957 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.944974017928, Press = 0.352670183001595 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -3078.931 -3078.931 -3155.2316 -3155.2316 295.29124 295.29124 134821.35 134821.35 31.976607 31.976607 74000 -3080.259 -3080.259 -3154.665 -3154.665 287.95912 287.95912 135234.93 135234.93 -228.96302 -228.96302 Loop time of 15.442 on 1 procs for 1000 steps with 2000 atoms Performance: 5.595 ns/day, 4.289 hours/ns, 64.759 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.14 | 15.14 | 15.14 | 0.0 | 98.04 Neigh | 0.10951 | 0.10951 | 0.10951 | 0.0 | 0.71 Comm | 0.054596 | 0.054596 | 0.054596 | 0.0 | 0.35 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12235 | 0.12235 | 0.12235 | 0.0 | 0.79 Other | | 0.01586 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6277 ave 6277 max 6277 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: 467174 ave 467174 max 467174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467174 Ave neighs/atom = 233.587 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.939651502279, Press = 0.296800544802146 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -3080.259 -3080.259 -3154.665 -3154.665 287.95912 287.95912 135234.93 135234.93 -228.96302 -228.96302 75000 -3084.501 -3084.501 -3159.1523 -3159.1523 288.90827 288.90827 135018.03 135018.03 -180.77485 -180.77485 Loop time of 14.9777 on 1 procs for 1000 steps with 2000 atoms Performance: 5.769 ns/day, 4.160 hours/ns, 66.766 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.694 | 14.694 | 14.694 | 0.0 | 98.10 Neigh | 0.095361 | 0.095361 | 0.095361 | 0.0 | 0.64 Comm | 0.053405 | 0.053405 | 0.053405 | 0.0 | 0.36 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.11947 | 0.11947 | 0.11947 | 0.0 | 0.80 Other | | 0.01574 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6329 ave 6329 max 6329 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: 468948 ave 468948 max 468948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468948 Ave neighs/atom = 234.474 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.902073560708, Press = 0.111978046027411 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -3084.501 -3084.501 -3159.1523 -3159.1523 288.90827 288.90827 135018.03 135018.03 -180.77485 -180.77485 76000 -3079.8945 -3079.8945 -3153.6353 -3153.6353 285.38426 285.38426 134731.09 134731.09 106.26973 106.26973 Loop time of 14.9645 on 1 procs for 1000 steps with 2000 atoms Performance: 5.774 ns/day, 4.157 hours/ns, 66.825 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.677 | 14.677 | 14.677 | 0.0 | 98.08 Neigh | 0.10052 | 0.10052 | 0.10052 | 0.0 | 0.67 Comm | 0.053232 | 0.053232 | 0.053232 | 0.0 | 0.36 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.11862 | 0.11862 | 0.11862 | 0.0 | 0.79 Other | | 0.01548 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6307 ave 6307 max 6307 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: 468270 ave 468270 max 468270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468270 Ave neighs/atom = 234.135 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.936278135401, Press = 0.16850160787663 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -3079.8945 -3079.8945 -3153.6353 -3153.6353 285.38426 285.38426 134731.09 134731.09 106.26973 106.26973 77000 -3081.6872 -3081.6872 -3157.1747 -3157.1747 292.14436 292.14436 134737.94 134737.94 40.593646 40.593646 Loop time of 15.4788 on 1 procs for 1000 steps with 2000 atoms Performance: 5.582 ns/day, 4.300 hours/ns, 64.604 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.197 | 15.197 | 15.197 | 0.0 | 98.18 Neigh | 0.089114 | 0.089114 | 0.089114 | 0.0 | 0.58 Comm | 0.054152 | 0.054152 | 0.054152 | 0.0 | 0.35 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12257 | 0.12257 | 0.12257 | 0.0 | 0.79 Other | | 0.01604 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6303 ave 6303 max 6303 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: 468854 ave 468854 max 468854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468854 Ave neighs/atom = 234.427 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.945389526707, Press = 0.211484095042444 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -3081.6872 -3081.6872 -3157.1747 -3157.1747 292.14436 292.14436 134737.94 134737.94 40.593646 40.593646 78000 -3079.308 -3079.308 -3154.9549 -3154.9549 292.7614 292.7614 134961.36 134961.36 -48.722147 -48.722147 Loop time of 14.974 on 1 procs for 1000 steps with 2000 atoms Performance: 5.770 ns/day, 4.159 hours/ns, 66.782 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.718 | 14.718 | 14.718 | 0.0 | 98.29 Neigh | 0.067229 | 0.067229 | 0.067229 | 0.0 | 0.45 Comm | 0.053157 | 0.053157 | 0.053157 | 0.0 | 0.35 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.11943 | 0.11943 | 0.11943 | 0.0 | 0.80 Other | | 0.01571 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6330 ave 6330 max 6330 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: 468856 ave 468856 max 468856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468856 Ave neighs/atom = 234.428 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 292.921643500385, Press = 0.199827571011565 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -3079.308 -3079.308 -3154.9549 -3154.9549 292.7614 292.7614 134961.36 134961.36 -48.722147 -48.722147 79000 -3078.7541 -3078.7541 -3155.0984 -3155.0984 295.46017 295.46017 134757.19 134757.19 79.557697 79.557697 Loop time of 15.2454 on 1 procs for 1000 steps with 2000 atoms Performance: 5.667 ns/day, 4.235 hours/ns, 65.594 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.971 | 14.971 | 14.971 | 0.0 | 98.20 Neigh | 0.081006 | 0.081006 | 0.081006 | 0.0 | 0.53 Comm | 0.053877 | 0.053877 | 0.053877 | 0.0 | 0.35 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.1219 | 0.1219 | 0.1219 | 0.0 | 0.80 Other | | 0.01748 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6269 ave 6269 max 6269 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: 468604 ave 468604 max 468604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468604 Ave neighs/atom = 234.302 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 292.946382303521, Press = 0.0968478481632607 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -3078.7541 -3078.7541 -3155.0984 -3155.0984 295.46017 295.46017 134757.19 134757.19 79.557697 79.557697 80000 -3081.03 -3081.03 -3157.3208 -3157.3208 295.2533 295.2533 134292.39 134292.39 306.34471 306.34471 Loop time of 15.2777 on 1 procs for 1000 steps with 2000 atoms Performance: 5.655 ns/day, 4.244 hours/ns, 65.455 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.985 | 14.985 | 14.985 | 0.0 | 98.08 Neigh | 0.10231 | 0.10231 | 0.10231 | 0.0 | 0.67 Comm | 0.05346 | 0.05346 | 0.05346 | 0.0 | 0.35 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12125 | 0.12125 | 0.12125 | 0.0 | 0.79 Other | | 0.01575 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6328 ave 6328 max 6328 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: 473320 ave 473320 max 473320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473320 Ave neighs/atom = 236.66 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.943939192592, Press = 0.20278867431517 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -3081.03 -3081.03 -3157.3208 -3157.3208 295.2533 295.2533 134292.39 134292.39 306.34471 306.34471 81000 -3078.8876 -3078.8876 -3156.4965 -3156.4965 300.35427 300.35427 134811.16 134811.16 17.196211 17.196211 Loop time of 15.4676 on 1 procs for 1000 steps with 2000 atoms Performance: 5.586 ns/day, 4.297 hours/ns, 64.651 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.196 | 15.196 | 15.196 | 0.0 | 98.24 Neigh | 0.079748 | 0.079748 | 0.079748 | 0.0 | 0.52 Comm | 0.054018 | 0.054018 | 0.054018 | 0.0 | 0.35 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.12209 | 0.12209 | 0.12209 | 0.0 | 0.79 Other | | 0.01605 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6291 ave 6291 max 6291 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: 467750 ave 467750 max 467750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467750 Ave neighs/atom = 233.875 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 292.953131380262, Press = 0.37141403995159 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -3078.8876 -3078.8876 -3156.4965 -3156.4965 300.35427 300.35427 134811.16 134811.16 17.196211 17.196211 82000 -3079.1262 -3079.1262 -3156.0455 -3156.0455 297.68557 297.68557 135182.16 135182.16 -207.58986 -207.58986 Loop time of 15.1891 on 1 procs for 1000 steps with 2000 atoms Performance: 5.688 ns/day, 4.219 hours/ns, 65.837 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.895 | 14.895 | 14.895 | 0.0 | 98.06 Neigh | 0.10402 | 0.10402 | 0.10402 | 0.0 | 0.68 Comm | 0.053741 | 0.053741 | 0.053741 | 0.0 | 0.35 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12063 | 0.12063 | 0.12063 | 0.0 | 0.79 Other | | 0.01581 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 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: 467388 ave 467388 max 467388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467388 Ave neighs/atom = 233.694 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.940698265174, Press = 0.194125015195393 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -3079.1262 -3079.1262 -3156.0455 -3156.0455 297.68557 297.68557 135182.16 135182.16 -207.58986 -207.58986 83000 -3079.6668 -3079.6668 -3156.0205 -3156.0205 295.49657 295.49657 134973.82 134973.82 -79.552135 -79.552135 Loop time of 14.9123 on 1 procs for 1000 steps with 2000 atoms Performance: 5.794 ns/day, 4.142 hours/ns, 67.059 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.652 | 14.652 | 14.652 | 0.0 | 98.25 Neigh | 0.07284 | 0.07284 | 0.07284 | 0.0 | 0.49 Comm | 0.053003 | 0.053003 | 0.053003 | 0.0 | 0.36 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.11908 | 0.11908 | 0.11908 | 0.0 | 0.80 Other | | 0.01563 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6324 ave 6324 max 6324 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: 470024 ave 470024 max 470024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470024 Ave neighs/atom = 235.012 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 292.924042578291, Press = 0.128600296924848 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -3079.6668 -3079.6668 -3156.0205 -3156.0205 295.49657 295.49657 134973.82 134973.82 -79.552135 -79.552135 84000 -3079.7291 -3079.7291 -3155.7948 -3155.7948 294.38217 294.38217 134794.51 134794.51 34.275962 34.275962 Loop time of 15.0225 on 1 procs for 1000 steps with 2000 atoms Performance: 5.751 ns/day, 4.173 hours/ns, 66.567 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.744 | 14.744 | 14.744 | 0.0 | 98.15 Neigh | 0.089712 | 0.089712 | 0.089712 | 0.0 | 0.60 Comm | 0.05334 | 0.05334 | 0.05334 | 0.0 | 0.36 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.11989 | 0.11989 | 0.11989 | 0.0 | 0.80 Other | | 0.01559 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6375 ave 6375 max 6375 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: 468926 ave 468926 max 468926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468926 Ave neighs/atom = 234.463 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.915932812505, Press = 0.156906685792312 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -3079.7291 -3079.7291 -3155.7948 -3155.7948 294.38217 294.38217 134794.51 134794.51 34.275962 34.275962 85000 -3077.6375 -3077.6375 -3154.1022 -3154.1022 295.92608 295.92608 134797.2 134797.2 67.381184 67.381184 Loop time of 14.7276 on 1 procs for 1000 steps with 2000 atoms Performance: 5.867 ns/day, 4.091 hours/ns, 67.900 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.46 | 14.46 | 14.46 | 0.0 | 98.19 Neigh | 0.081125 | 0.081125 | 0.081125 | 0.0 | 0.55 Comm | 0.052745 | 0.052745 | 0.052745 | 0.0 | 0.36 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.11779 | 0.11779 | 0.11779 | 0.0 | 0.80 Other | | 0.0154 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6314 ave 6314 max 6314 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: 470012 ave 470012 max 470012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470012 Ave neighs/atom = 235.006 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.930976324169, Press = 0.216359109530276 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -3077.6375 -3077.6375 -3154.1022 -3154.1022 295.92608 295.92608 134797.2 134797.2 67.381184 67.381184 86000 -3079.8764 -3079.8764 -3155.4863 -3155.4863 292.61802 292.61802 135001.6 135001.6 -95.767166 -95.767166 Loop time of 14.861 on 1 procs for 1000 steps with 2000 atoms Performance: 5.814 ns/day, 4.128 hours/ns, 67.290 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.578 | 14.578 | 14.578 | 0.0 | 98.09 Neigh | 0.095955 | 0.095955 | 0.095955 | 0.0 | 0.65 Comm | 0.054142 | 0.054142 | 0.054142 | 0.0 | 0.36 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.1178 | 0.1178 | 0.1178 | 0.0 | 0.79 Other | | 0.01546 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6268 ave 6268 max 6268 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: 469450 ave 469450 max 469450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469450 Ave neighs/atom = 234.725 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.933252463467, Press = 0.210740522301352 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -3079.8764 -3079.8764 -3155.4863 -3155.4863 292.61802 292.61802 135001.6 135001.6 -95.767166 -95.767166 87000 -3078.1834 -3078.1834 -3155.2181 -3155.2181 298.13227 298.13227 135095.35 135095.35 -134.64181 -134.64181 Loop time of 14.4285 on 1 procs for 1000 steps with 2000 atoms Performance: 5.988 ns/day, 4.008 hours/ns, 69.307 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.149 | 14.149 | 14.149 | 0.0 | 98.07 Neigh | 0.096966 | 0.096966 | 0.096966 | 0.0 | 0.67 Comm | 0.051498 | 0.051498 | 0.051498 | 0.0 | 0.36 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.11558 | 0.11558 | 0.11558 | 0.0 | 0.80 Other | | 0.01507 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6304 ave 6304 max 6304 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: 467506 ave 467506 max 467506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467506 Ave neighs/atom = 233.753 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.947797819079, Press = 0.0477051697957223 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -3078.1834 -3078.1834 -3155.2181 -3155.2181 298.13227 298.13227 135095.35 135095.35 -134.64181 -134.64181 88000 -3081.3678 -3081.3678 -3155.6318 -3155.6318 287.40948 287.40948 134350.57 134350.57 307.13728 307.13728 Loop time of 15.418 on 1 procs for 1000 steps with 2000 atoms Performance: 5.604 ns/day, 4.283 hours/ns, 64.859 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.117 | 15.117 | 15.117 | 0.0 | 98.04 Neigh | 0.11046 | 0.11046 | 0.11046 | 0.0 | 0.72 Comm | 0.054292 | 0.054292 | 0.054292 | 0.0 | 0.35 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12053 | 0.12053 | 0.12053 | 0.0 | 0.78 Other | | 0.01611 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6345 ave 6345 max 6345 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: 469968 ave 469968 max 469968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469968 Ave neighs/atom = 234.984 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.937351208624, Press = -0.019430294392394 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -3081.3678 -3081.3678 -3155.6318 -3155.6318 287.40948 287.40948 134350.57 134350.57 307.13728 307.13728 89000 -3078.7337 -3078.7337 -3154.5894 -3154.5894 293.56935 293.56935 134546.87 134546.87 220.24938 220.24938 Loop time of 15.0906 on 1 procs for 1000 steps with 2000 atoms Performance: 5.725 ns/day, 4.192 hours/ns, 66.266 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.792 | 14.792 | 14.792 | 0.0 | 98.02 Neigh | 0.11037 | 0.11037 | 0.11037 | 0.0 | 0.73 Comm | 0.053177 | 0.053177 | 0.053177 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11933 | 0.11933 | 0.11933 | 0.0 | 0.79 Other | | 0.01554 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6294 ave 6294 max 6294 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: 470640 ave 470640 max 470640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470640 Ave neighs/atom = 235.32 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 292.919696542342, Press = 0.26923846967336 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -3078.7337 -3078.7337 -3154.5894 -3154.5894 293.56935 293.56935 134546.87 134546.87 220.24938 220.24938 90000 -3079.068 -3079.068 -3155.5989 -3155.5989 296.18266 296.18266 134963.97 134963.97 -71.857253 -71.857253 Loop time of 14.9804 on 1 procs for 1000 steps with 2000 atoms Performance: 5.768 ns/day, 4.161 hours/ns, 66.754 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.716 | 14.716 | 14.716 | 0.0 | 98.23 Neigh | 0.068672 | 0.068672 | 0.068672 | 0.0 | 0.46 Comm | 0.05233 | 0.05233 | 0.05233 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12789 | 0.12789 | 0.12789 | 0.0 | 0.85 Other | | 0.01573 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6371 ave 6371 max 6371 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: 469170 ave 469170 max 469170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469170 Ave neighs/atom = 234.585 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 292.934270188604, Press = 0.240130257364842 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -3079.068 -3079.068 -3155.5989 -3155.5989 296.18266 296.18266 134963.97 134963.97 -71.857253 -71.857253 91000 -3081.3744 -3081.3744 -3157.4451 -3157.4451 294.40169 294.40169 135059.68 135059.68 -167.82514 -167.82514 Loop time of 14.5227 on 1 procs for 1000 steps with 2000 atoms Performance: 5.949 ns/day, 4.034 hours/ns, 68.858 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.25 | 14.25 | 14.25 | 0.0 | 98.12 Neigh | 0.091291 | 0.091291 | 0.091291 | 0.0 | 0.63 Comm | 0.051448 | 0.051448 | 0.051448 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11519 | 0.11519 | 0.11519 | 0.0 | 0.79 Other | | 0.01512 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6327 ave 6327 max 6327 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: 468210 ave 468210 max 468210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468210 Ave neighs/atom = 234.105 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.944873258357, Press = 0.141944859479391 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -3081.3744 -3081.3744 -3157.4451 -3157.4451 294.40169 294.40169 135059.68 135059.68 -167.82514 -167.82514 92000 -3080.8301 -3080.8301 -3156.1572 -3156.1572 291.52355 291.52355 134827 134827 -5.4539993 -5.4539993 Loop time of 14.4801 on 1 procs for 1000 steps with 2000 atoms Performance: 5.967 ns/day, 4.022 hours/ns, 69.060 timesteps/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.233 | 14.233 | 14.233 | 0.0 | 98.29 Neigh | 0.068084 | 0.068084 | 0.068084 | 0.0 | 0.47 Comm | 0.050631 | 0.050631 | 0.050631 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11363 | 0.11363 | 0.11363 | 0.0 | 0.78 Other | | 0.01492 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6230 ave 6230 max 6230 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: 468046 ave 468046 max 468046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468046 Ave neighs/atom = 234.023 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 292.945529483749, Press = 0.0390099152471785 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -3080.8301 -3080.8301 -3156.1572 -3156.1572 291.52355 291.52355 134827 134827 -5.4539993 -5.4539993 93000 -3078.217 -3078.217 -3154.7036 -3154.7036 296.01115 296.01115 134376.63 134376.63 332.49869 332.49869 Loop time of 14.5705 on 1 procs for 1000 steps with 2000 atoms Performance: 5.930 ns/day, 4.047 hours/ns, 68.632 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.287 | 14.287 | 14.287 | 0.0 | 98.05 Neigh | 0.10045 | 0.10045 | 0.10045 | 0.0 | 0.69 Comm | 0.052216 | 0.052216 | 0.052216 | 0.0 | 0.36 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.11593 | 0.11593 | 0.11593 | 0.0 | 0.80 Other | | 0.01516 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6391 ave 6391 max 6391 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: 469544 ave 469544 max 469544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469544 Ave neighs/atom = 234.772 Neighbor list builds = 5 Dangerous builds = 0 134852.516024658 LAMMPS calculation completed