LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.86934 3.86934 3.86934 Created orthogonal box = (0 0 0) to (38.6934 38.6934 38.6934) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.0204871 secs Initial system volume: 57930.8193815293 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19533 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12684.198 -12684.198 -12825.392 -12825.392 273.15 273.15 57930.819 57930.819 2603.2746 2603.2746 1000 -12535.021 -12535.021 -12680.283 -12680.283 281.01875 281.01875 58814.99 58814.99 -689.89563 -689.89563 Loop time of 50.7517 on 1 procs for 1000 steps with 4000 atoms Performance: 1.702 ns/day, 14.098 hours/ns, 19.704 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.755 | 49.755 | 49.755 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20415 | 0.20415 | 0.20415 | 0.0 | 0.40 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.60344 | 0.60344 | 0.60344 | 0.0 | 1.19 Other | | 0.1888 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12535.021 -12535.021 -12680.283 -12680.283 281.01875 281.01875 58814.99 58814.99 -689.89563 -689.89563 2000 -12543.822 -12543.822 -12684.779 -12684.779 272.69219 272.69219 58751.716 58751.716 318.62941 318.62941 Loop time of 53.5742 on 1 procs for 1000 steps with 4000 atoms Performance: 1.613 ns/day, 14.882 hours/ns, 18.666 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.798 | 52.798 | 52.798 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20203 | 0.20203 | 0.20203 | 0.0 | 0.38 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.49253 | 0.49253 | 0.49253 | 0.0 | 0.92 Other | | 0.08125 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 603642 ave 603642 max 603642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603642 Ave neighs/atom = 150.911 Neighbor list builds == 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12481.936 -12481.936 -12654.297 -12654.297 333.44252 333.44252 58904.723 58904.723 538.11742 538.11742 3000 -12479.696 -12479.696 -12651.525 -12651.525 332.41657 332.41657 58895.476 58895.476 1094.9694 1094.9694 Loop time of 54.3074 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.085 hours/ns, 18.414 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.461 | 53.461 | 53.461 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22612 | 0.22612 | 0.22612 | 0.0 | 0.42 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.5486 | 0.5486 | 0.5486 | 0.0 | 1.01 Other | | 0.07117 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 604374 ave 604374 max 604374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604374 Ave neighs/atom = 151.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12479.696 -12479.696 -12651.525 -12651.525 332.41657 332.41657 58895.476 58895.476 1094.9694 1094.9694 4000 -12476.858 -12476.858 -12652.81 -12652.81 340.39073 340.39073 58911.342 58911.342 658.63908 658.63908 Loop time of 53.7656 on 1 procs for 1000 steps with 4000 atoms Performance: 1.607 ns/day, 14.935 hours/ns, 18.599 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.856 | 52.856 | 52.856 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17979 | 0.17979 | 0.17979 | 0.0 | 0.33 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.66362 | 0.66362 | 0.66362 | 0.0 | 1.23 Other | | 0.066 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 604792 ave 604792 max 604792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604792 Ave neighs/atom = 151.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12476.858 -12476.858 -12652.81 -12652.81 340.39073 340.39073 58911.342 58911.342 658.63908 658.63908 5000 -12482.265 -12482.265 -12652.422 -12652.422 329.17906 329.17906 58903.937 58903.937 754.18983 754.18983 Loop time of 53.6576 on 1 procs for 1000 steps with 4000 atoms Performance: 1.610 ns/day, 14.905 hours/ns, 18.637 timesteps/s 24.8% CPU use with 1 MPI tasks x 1 OpenMP threadss MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.953 | 52.953 | 52.953 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17278 | 0.17278 | 0.17278 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.63408 | 0.63408 | 0.63408 | 0.0 | 1.18 Other | | 0.05156 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 604610 ave 604610 max 604610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604610 Ave neighs/atom = 151.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.156875279172, Press = 137.178550249034 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12524.236 -12524.236 -12675.303 -12675.303 292.24952 292.24952 58812.546 58812.546 97.515009 97.515009 6000 -12517.93 -12517.93 -12668.7 -12668.7 291.67522 291.67522 58855.333 58855.333 -345.95046 -345.95046 Loop time of 52.8345 on 1 procs for 1000 steps with 4000 atoms Performance: 1.635 ns/day, 14.676 hours/ns, 18.927 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.893 | 51.893 | 51.893 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25267 | 0.25267 | 0.25267 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.60732 | 0.60732 | 0.60732 | 0.0 | 1.15 Other | | 0.08127 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 604262 ave 604262 max 604262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604262 Ave neighs/atom = 151.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.727703903797, Press = -18.4230838364923 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12517.93 -12517.93 -12668.7 -12668.7 291.67522 291.67522 58855.333 58855.333 -345.95046 -345.95046 7000 -12523.501 -12523.501 -12675.535 -12675.535 294.12048 294.12048 58742.923 58742.923 1860.2029 1860.2029 Loop time of 52.2263 on 1 procs for 1000 steps with 4000 atoms Performance: 1.654 ns/day, 14.507 hours/ns, 19.147 timesteps/s 25.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.394 | 51.394 | 51.394 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23321 | 0.23321 | 0.23321 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.51811 | 0.51811 | 0.51811 | 0.0 | 0.99 Other | | 0.08122 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 604196 ave 604196 max 604196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604196 Ave neighs/atom = 151.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.96812005326, Press = 12.9298673661347 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12523.501 -12523.501 -12675.535 -12675.535 294.12048 294.12048 58742.923 58742.923 1860.2029 1860.2029 8000 -12520.682 -12520.682 -12669.587 -12669.587 288.06564 288.06564 58900.386 58900.386 -1647.5677 -1647.5677 Loop time of 53.1093 on 1 procs for 1000 steps with 4000 atoms Performance: 1.627 ns/day, 14.753 hours/ns, 18.829 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.206 | 52.206 | 52.206 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20357 | 0.20357 | 0.20357 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.61834 | 0.61834 | 0.61834 | 0.0 | 1.16 Other | | 0.08139 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 605524 ave 605524 max 605524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605524 Ave neighs/atom = 151.381 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.973708292007, Press = 3.06885550606448 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12520.682 -12520.682 -12669.587 -12669.587 288.06564 288.06564 58900.386 58900.386 -1647.5677 -1647.5677 9000 -12524.63 -12524.63 -12674.098 -12674.098 289.157 289.157 58768.86 58768.86 1345.1661 1345.1661 Loop time of 51.7874 on 1 procs for 1000 steps with 4000 atoms Performance: 1.668 ns/day, 14.385 hours/ns, 19.310 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.665 | 50.665 | 50.665 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23303 | 0.23303 | 0.23303 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.80847 | 0.80847 | 0.80847 | 0.0 | 1.56 Other | | 0.08123 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 602988 ave 602988 max 602988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602988 Ave neighs/atom = 150.747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.542114314399, Press = -1.46371821874296 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12524.63 -12524.63 -12674.098 -12674.098 289.157 289.157 58768.86 58768.86 1345.1661 1345.1661 10000 -12523.736 -12523.736 -12673.029 -12673.029 288.81589 288.81589 58835.329 58835.329 -347.64435 -347.64435 Loop time of 52.6354 on 1 procs for 1000 steps with 4000 atoms Performance: 1.641 ns/day, 14.621 hours/ns, 18.999 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.665 | 51.665 | 51.665 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18251 | 0.18251 | 0.18251 | 0.0 | 0.35 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.70686 | 0.70686 | 0.70686 | 0.0 | 1.34 Other | | 0.08101 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 605042 ave 605042 max 605042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605042 Ave neighs/atom = 151.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.755120156308, Press = 3.54398440859129 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12523.736 -12523.736 -12673.029 -12673.029 288.81589 288.81589 58835.329 58835.329 -347.64435 -347.64435 11000 -12524.547 -12524.547 -12676.447 -12676.447 293.86063 293.86063 58813.106 58813.106 -73.765251 -73.765251 Loop time of 53.5008 on 1 procs for 1000 steps with 4000 atoms Performance: 1.615 ns/day, 14.861 hours/ns, 18.691 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.43 | 52.43 | 52.43 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28319 | 0.28319 | 0.28319 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.76683 | 0.76683 | 0.76683 | 0.0 | 1.43 Other | | 0.02123 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 604438 ave 604438 max 604438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604438 Ave neighs/atom = 151.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.756752651753, Press = -2.50038855929909 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12524.547 -12524.547 -12676.447 -12676.447 293.86063 293.86063 58813.106 58813.106 -73.765251 -73.765251 12000 -12520.893 -12520.893 -12671.39 -12671.39 291.14704 291.14704 58799.582 58799.582 856.58999 856.58999 Loop time of 52.4029 on 1 procs for 1000 steps with 4000 atoms Performance: 1.649 ns/day, 14.556 hours/ns, 19.083 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.282 | 51.282 | 51.282 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25246 | 0.25246 | 0.25246 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.75676 | 0.75676 | 03728 | 0.0 | 1.21 Other | | 0.08146 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 605488 ave 605488 max 605488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605488 Ave neighs/atom = 151.372 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.33869898388, Press = -2.64420889127411 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12538.732 -12538.732 -12679.85 -12679.85 273.00114 273.00114 58827.116 58827.116 -1120.1311 -1120.1311 13000 -12543.632 -12543.632 -12683.608 -12683.608 270.79218 270.79218 58727.909 58727.909 955.04342 955.04342 Loop time of 51.6148 on 1 procs for 1000 steps with 4000 atoms Performance: 1.674 ns/day, 14.337 hours/ns, 19.374 timesteps/s 25.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.425 | 50.425 | 50.425 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22206 | 0.22206 | 0.22206 | 0.0 | 0.43 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.88676 | 0.88676 | 0.88676 | 0.0 | 1.72 Other | | 0.08121 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 604004 ave 604004 max 604004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604004 Ave neighs/atom = 151.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.530903880554, Press = 0.901204838892942 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12543.632 -12543.632 -12683.608 -12683.608 270.79218 270.79218 58727.909 58727.909 955.04342 955.04342 14000 -12539.87 -12539.87 -12680.749 -12680.749 272.54006 272.54006 58772.87 58772.87 241.93752 241.93752 Loop time of 46.7162 on 1 procs for 1000 steps with 4000 atoms Performance: 1.849 ns/day, 12.977 hours/ns, 21.406 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.604 | 45.604 | 45.604 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2423 | 0.2423 | 0.2423 | 0.0 | 0.52 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.77811 | 0.77811 | 0.77811 | 0.0 | 1.67 Other | | 0.09141 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 606176 ave 606176 max 606176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606176 Ave neighs/atom = 151.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.526000786844, Press = -5.01983145094996 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etetotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12521.09 -12521.09 -12671.832 -12671.832 291.62068 291.62068 58765.377 58765.377 1732.743 1732.743 15000 -12516.543 -12516.543 -12669.888 -12669.888 296.65564 296.65564 58852.428 58852.428 -365.45941 -365.45941 Loop time of 41.218 on 1 procs for 1000 steps with 4000 atoms Performance: 2.096 ns/day, 11.449 hours/ns, 24.261 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.485 | 40.485 | 40.485 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13298 | 0.13298 | 0.13298 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.57846 | 0.57846 | 0.57846 | 0.0 | 1.40 Other | | 0.02122 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 605784 ave 605784 max 605784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605784 Ave neighs/atom = 151.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.728078241841, Press = 0.606333957269654 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12516.543 -12516.543 -12669.888 -12669.888 296.65564 296.65564 58852.428 58852.428 -365.45941 -365.45941 16000 -12521.265 -12521.265 -12675.097 -12675.097 297.59723 297.59723 58813.916 58813.916 72.780668 72.780668 Loop time of 39.0945 on 1 procs for 1000 steps with 4000 atoms Performance: 2.210 ns/day, 10.860 hours/ns, 25.579 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.366 | 38.366 | 38.366 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16064 | 0.16064 | 0.16064 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.52653 | 0.52653 | 0.52653 | 0.0 | 1.35 Other | | 0.04148 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 604462 ave 604462 max 604462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604462 Ave neighs/atom = 151.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.798579055975, Press = -0.424889954286712 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12521.265 -12521.265 -12675.097 -12675.097 297.59723 297.59723 58813.916 58813.916 72.780668 72.780668 17000 -12516.631 -12516.631 -12670.48 -12670.48 297.63084 297.63084 58828.689 58828.689 253.50204 253.50204 Loop time of 36.9763 on 1 procs for 1000 steps with 4000 atoms Performance: 2.337 ns/day, 10.271 hours/ns, 27.044 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.245 | 36.245 | 36.245 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24523 | 0.24523 | 0.24523 | 0.0 | 0.66 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40524 | 0.40524 | 0.40524 | 0.0 | 1.10 Other | | 0.08074 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 604490 ave 604490 max 604490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604490 Ave neighs/atom = 151.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.976088839992, Press = 3.04058299219029 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12516.631 -12516.631 -12670.48 -12670.48 297.63084 297.63084 58828.689 58828.689 253.50204 253.50204 18000 -12522.728 -12522.728 -12671.347 -12671.347 287.51437 287.51437 58856.403 58856.403 -637.31858 -637.31858 Loop time of 35.1898 on 1 procs for 1000 steps with 4000 atoms Performance: 2.455 ns/day, 9.775 hours/ns, 28.417 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.533 | 34.533 | 34.533 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17483 | 0.17483 | 0.17483 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44039 | 0.44039 | 0.44039 | 0.0 | 1.25 Other | | 0.04113 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 604794 ave 604794 max 604794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604794 Ave neighs/atom = 151.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.091314553716, Press = -1.46331590657612 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12522.728 -12522.728 -12671.347 -12671.347 287.51437 287.51437 58856.403 58856.403 -637.31858 -637.31858 19000 -12518.808 -12518.808 -12673.877 -12673.877 299.99129 299.99129 58806.639 58806.639 507.59426 507.59426 Loop time of 32.6357 on 1 procs for 1000 steps with 4000 atoms Performance: 2.647 ns/day, 9.065 hours/ns, 30.641 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.237 | 32.237 | 32.237 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092154 | 0.092154 | 0.092154 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28544 | 0.28544 | 0.28544 | 0.0 | 0.87 Other | | 0.02102 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 603406 ave 603406 max 603406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603406 Ave neighs/atom = 150.851 Neighbor list builds ilds = 0 flag: Temp = 332.695941091335, Press = 1.41058867597957 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12481.463 -12481.463 -12651.642 -12651.642 329.22439 329.22439 58986.844 58986.844 -1336.1252 -1336.1252 20000 -12476.852 -12476.852 -12652.53 -12652.53 339.86054 339.86054 59010.138 59010.138 -1971.3768 -1971.3768 Loop time of 33.7531 on 1 procs for 1000 steps with 4000 atoms Performance: 2.560 ns/day, 9.376 hours/ns, 29.627 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.257 | 33.257 | 33.257 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12132 | 0.12132 | 0.12132 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31331 | 0.31331 | 0.31331 | 0.0 | 0.93 Other | | 0.061 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 602958 ave 602958 max 602958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602958 Ave neighs/atom = 150.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.74174234993, Press = 0.640667683593356 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12476.852 -12476.852 -12652.53 -12652.53 339.86054 339.86054 59010.138 59010.138 -1971.3768 -1971.3768 21000 -12481.647 -12481.647 -12655.431 -12655.431 336.19731 336.19731 58988.652 58988.652 -1801.6354 -1801.6354 Loop time of 37.0822 on 1 procs for 1000 steps with 4000 atoms Performance: 2.330 ns/day, 10.301 hours/ns, 26.967 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.571 | 36.571 | 36.571 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11191 | 0.11191 | 0.11191 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3781 | 0.3781 | 0.3781 | 0.0 | 1.02 Other | | 0.02113 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 602338 ave 602338 max 602338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602338 Ave neighs/atom = 150.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.86355744685, Press = -1.02445410479206 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12481.647 -12481.647 -12655.431 -12655.431 336.19731 336.19731 58988.652 58988.652 -1801.6354 -1801.6354 22000 -12477.359 -12477.359 -12650.508 -12650.508 334.96959 334.96959 58981.829 58981.829 -1034.6501 -1034.6501 Loop time of 37.0491 on 1 procs for 1000 steps with 4000 atoms Performance: 2.332 ns/day, 10.291 hours/ns, 26.991 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.351 | 36.351 | 36.351 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13154 | 0.13154 | 0.13154 | 0.0 | 0.36 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.50549 | 0.50549 | 0.50549 | 0.0 | 1.36 Other | | 0.06104 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 602564 ave 602564 max 602564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602564 Ave neighs/atom = 150.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.835930424038, Press = -0.124770826199219 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12477.359 -12477.359 -12650.508 -12650.508 334.96959 334.96959 58981.829 58981.829 -1034.6501 -1034.6501 23000 -12479.324 -12479.324 -12651.464 -12651.464 333.01744 333.01744 58959.749 58959.749 -589.36115 -589.36115 Loop time of 34.173 on 1 procs for 1000 steps with 4000 atoms Performance: 2.528 ns/day, 9.492 hours/ns, 29.263 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.463 | 33.463 | 33.463 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19162 | 0.19162 | 0.19162 | 0.0 | 0.56 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47779 | 0.47779 | 0.47779 | 0.0 | 1.40 Other | | 0.041 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 603280 ave 603280 max 603280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603280 Ave neighs/atom = 150.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883959320912, Press = 0.11642583014416 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12479.324 -12479.324 -12651.464 -12651.464 333.01744 333.01744 58959.749 58959.749 -589.36115 -589.36115 24000 -12476.131 -12476.131 -12646.425 -12646.425 329.44548 329.44548 58971.078 58971.078 -256.04654 -256.04654 Loop time of 33.4937 on 1 procs for 1000 steps with 4000 atoms Performance: 2.580 ns/day, 9.304 hours/ns, 29.856 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.937 | 32.937 | 32.937 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17144 | 0.17144 | 0.17144 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34465 | 0.34465 | 0.34465 | 0.0 | 1.03 Other | | 0.04104 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 603580 ave 603580 max 603580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603580 Ave neighs/atom = 150.895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.906214673448, Press = 0.505339839144085 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12476.131 -12476.131 -12646.425 -12646.425 329.44548 329.44548 58971.078 58971.078 -256.04654 -256.04654 25000 -12479.556 -12479.556 -12651.734 -12651.734 333.09043 333.09043 58981.915 58981.915 -1135.5835 -1135.5835 Loop time of 33.3824 on 1 procs for 1000 steps with 4000 atoms Performance: 2.588 ns/day, 9.273 hours/ns, 29.956 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.727 | 32.727 | 32.727 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17164 | 0.17164 | 0.17164 | 0.0 | 0.51 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44226 | 0.44226 | 0.44226 | 0.0 | 1.32 Other | | 0.04128 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 603548 ave 603548 max 603548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603548 Ave neighs/atom = 150.887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.960953075333, Press = 0.909803116849285 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12479.556 -12479.556 -12651.734 -12651.734 333.09043 333.09043 58981.915 58981.915 -1135.5835 -1135.5835 26000 -12480.281 -12480.281 -12650.224 -12650.224 328.76749 328.76749 58995.046 58995.046 -1384.531 -1384.531 Loop time of 33.2877 on 1 procs for 1000 steps with 4000 atoms Performance: 2.596 ns/day, 9.247 hours/ns, 30.041 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.71 | 32.71 | 32.71 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091706 | 0.091706 | 0.091706 | 0.0 | 0.28 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.42513 | 0.42513 | 0.42513 | 0.0 | 1.28 Other | | 0.06103 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 603258 ave 603258 max 603258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603258 Ave neighs/atom = 150.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.073361975866, Press = -0.240813710892844 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12480.281 -12480.281 -12650.224 -12650.224 328.76749 328.76749 58995.046 58995.046 -1384.531 -1384.531 27000 -12474.983 -12474.983 -12648.995 -12648.995 336.63874 336.63874 59003.987 59003.987 -1377.9669 -1377.9669 Loop time of 31.5705 on 1 procs for 1000 steps with 4000 atoms Performance: 2.737 ns/day, 8.770 hours/ns, 31.675 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.968 | 30.968 | 30.968 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18505 | 0.18505 | 0.18505 | 0.0 | 0.59 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3968 | 0.3968 | 0.3968 | 0.0 | 1.26 Other | | 0.02105 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 602796 ave 602796 max 602796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602796 Ave neighs/atom = 150.699 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.108062993486, Press = -0.609850833223314 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12474.983 -12474.983 -12648.995 -12648.995 336.63874 336.63874 59003.987 59003.987 -1377.9669 -1377.9669 28000 -12479.136 -12479.136 -12652.512 -12652.512 335.40781 335.40781 58992.33 58992.33 -1513.4681 -1513.4681 Loop time of 31.2307 on 1 procs for 1000 steps with 4000 atoms Performance: 2.767 ns/day, 8.675 hours/ns, 32.020 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.704 | 30.704 | 30.704 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091021 | 0.091021 | 0.091021 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39482 | 0.39482 | 0.39482 | 0.0 | 1.26 Other | | 0.04094 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 602764 ave 602764 max 602764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602764 Ave neighs/atom = 150.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.121431644043, Press = -0.757623567590636 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12479.136 -12479.136 -12652.512 -12652.512 335.40781 335.40781 58992.33 58992.33 -1513.4681 -1513.4681 29000 -12475.934 -12475.934 -12649.586 -12649.586 335.94042 335.94042 59045.625 59045.625 -2551.1384 -2551.1384 Loop time of 30.3225 on 1 procs for 1000 steps with 4000 atoms Performance: 2.849 ns/day, 8.423 hours/ns, 32.979 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.754 | 29.754 | 29.754 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11089 | 0.11089 | 0.11089 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4368 | 0.4368 | 0.4368 | 0.0 | 1.44 Other | | 0.02114 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 602738 ave 602738 max 602738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602738 Ave neighs/atom = 150.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.092183157747, Press = -2.67501677578478 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12475.934 -12475.934 -12649.586 -12649.586 335.94042 335.94042 59045.625 59045.625 -2551.1384 -2551.1384 30000 -12476.631 -12476.631 -12648.451 -12648.451 332.39759 332.39759 58977.482 58977.482 -647.23765 -647.23765 Loop time of 29.9243 on 1 procs for 1000 steps with 4000 atoms Performance: 2.887 ns/day, 8.312 hours/ns, 33.418 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.53 | 29.53 | 29.53 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070742 | 0.070742 | 0.070742 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28293 | 0.28293 | 0.28293 | 0.0 | 0.95 Other | | 0.0406 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 601940 ave 601940 max 601940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 601940 Ave neighs/atom = 150.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.138864943117, Press = -1.3230153482478 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12476.631 -12476.631 -12648.451 -12648.451 332.39759 332.39759 58977.482 58977.482 -647.23765 -647.23765 31000 -12473.792 -12473.792 -12648.963 -12648.963 338.88109 338.88109 58972.52 58972.52 -515.49754 -515.49754 Loop time of 30.5535 on 1 procs for 1000 steps with 4000 atoms Performance: 2.828 ns/day, 8.487 hours/ns, 32.729 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.865 | 29.865 | 29.865 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091255 | 0.091255 | 0.091255 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54571 | 0.54571 | 0.54571 | 0.0 | 1.79 Other | | 0.05123 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 603492 ave 603492 max 603492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603492 Ave neighs/atom = 150.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.137630119908, Press = -1.13854796710929 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12473.792 -12473.792 -12648.963 -12648.963 338.88109 338.88109 58972.52 58972.52 -515.49754 -515.49754 32000 -12480.272 -12480.272 -12651.485 -12651.485 331.22385 331.22385 58952.981 58952.981 -423.00813 -423.00813 Loop time of 27.3954 on 1 procs for 1000 steps with 4000 atoms Performance: 3.154 ns/day, 7.610 hours/ns, 36.503 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.809 | 26.809 | 26.809 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12141 | 0.12141 | 0.12141 | 0.0 | 0.44 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.40404 | 0.40404 | 0.40404 | 0.0 | 1.47 Other | | 0.06104 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 603606 ave 603606 max 603606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603606 Ave neighs/atom = 150.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.222586780679, Press = -0.813066143348326 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -12480.272 -12480.272 -12651.485 -12651.485 331.22385 331.22385 58952.981 58952.981 -423.00813 -423.00813 33000 -12474.454 -12474.454 -12645.706 -12645.706 331.29809 331.29809 58945.06 58945.06 499.89055 499.89055 Loop time of 27.9079 on 1 procs for 1000 steps with 4000 atoms Performance: 3.096 ns/day, 7.752 hours/ns, 35.832 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.431 | 27.431 | 27.431 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091054 | 0.091054 | 0.091054 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34485 | 0.34485 | 0.34485 | 0.0 | 1.24 Other | | 0.04137 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 603664 ave 603664 max 603664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603664 Ave neighs/atom = 150.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.260651006355, Press = -0.486014100108881 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12474.454 -12474.454 -12645.706 -12645.706 331.29809 331.29809 58945.06 58945.06 499.89055 499.89055 34000 -12477.844 -12477.844 -12649.146 -12649.146 331.39577 331.39577 58935.769 58935.769 417.73843 417.73843 Loop time of 27.8078 on 1 procs for 1000 steps with 4000 atoms Performance: 3.107 ns/day, 7.724 hours/ns, 35.961 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.191 | 27.191 | 27.191 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11114 | 0.11114 | 0.11114 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46472 | 0.46472 | 0.46472 | 0.0 | 1.67 Other | | 0.04097 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 603962 ave 603962 max 603962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603962 Ave neighs/atom = 150.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.225543544199, Press = -0.950772145436438 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12477.844 -12477.844 -12649.146 -12649.146 331.39577 331.39577 58935.769 58935.769 417.73843 417.73843 35000 -12485.995 -12485.995 -12654.548 -12654.548 326.07752 326.07752 58897.097 58897.097 647.6104 647.6104 Loop time of 30.3059 on 1 procs for 1000 steps with 4000 atoms Performance: 2.851 ns/day, 8.418 hours/ns, 32.997 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.751 | 29.751 | 29.751 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091345 | 0.091345 | 0.091345 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42284 | 0.42284 | 0.42284 | 0.0 | 1.40 Other | | 0.04102 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 603756 ave 603756 max 603756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603756 Ave neighs/atom = 150.939 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.179433918369, Press = -1.4137986555046 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12485.995 -12485.995 -12654.548 -12654.548 326.07752 326.07752 58897.097 58897.097 647.6104 647.6104 36000 -12478.412 -12478.412 -12649.734 -12649.734 331.43284 331.43284 58910.317 58910.317 851.7655 851.7655 Loop time of 29.5747 on 1 procs for 1000 steps with 4000 atoms Performance: 2.921 ns/day, 8.215 hours/ns, 33.813 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.929 | 28.929 | 28.929 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19054 | 0.19054 | 0.19054 | 0.0 | 0.64 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38427 | 0.38427 | 0.38427 | 0.0 | 1.30 Other | | 0.07081 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 604398 ave 604398 max 604398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604398 Ave neighs/atom = 151.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.12912979583, Press = -1.45773309743875 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12478.412 -12478.412 -12649.734 -12649.734 331.43284 331.43284 58910.317 58910.317 851.7655 851.7655 37000 -12482.858 -12482.858 -12654.25 -12654.25 331.57034 331.57034 58915.658 58915.658 262.73018 262.73018 Loop time of 29.9114 on 1 procs for 1000 steps with 4000 atoms Performance: 2.889 ns/day, 8.309 hours/ns, 33.432 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.335 | 29.335 | 29.335 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12073 | 0.12073 | 0.12073 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4351 | 0.4351 | 0.4351 | 0.0 | 1.45 Other | | 0.02082 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 604594 ave 604594 max 604594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604594 Ave neighs/atom = 151.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.102354222114, Press = -0.361416613452199 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12482.858 -12482.858 -12654.25 -12654.25 331.57034 331.57034 58915.658 58915.658 262.73018 262.73018 38000 -12477.624 -12477.624 -12651.7 -12651.7 336.76244 336.76244 58929.584 58929.584 271.92068 271.92068 Loop time of 27.1952 on 1 procs for 1000 steps with 4000 atoms Performance: 3.177 ns/day, 7.554 hours/ns, 36.771 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.687 | 26.687 | 26.687 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091146 | 0.091146 | 0.091146 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35627 | 0.35627 | 0.35627 | 0.0 | 1.31 Other | | 0.06123 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 603958 ave 603958 max 603958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603958 Ave neighs/atom = 150.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.102002635493, Press = -0.348738656957296 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -12477.624 -12477.624 -12651.7 -12651.7 336.76244 336.76244 58929.584 58929.584 271.92068 271.92068 39000 -12481.856 -12481.856 -12651.279 -12651.279 327.76071 327.76071 58900.989 58900.989 954.60587 954.60587 Loop ti time of 27.9651 on 1 procs for 1000 steps with 4000 atoms Performance: 3.090 ns/day, 7.768 hours/ns, 35.759 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.427 | 27.427 | 27.427 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15147 | 0.15147 | 0.15147 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34612 | 0.34612 | 0.34612 | 0.0 | 1.24 Other | | 0.04075 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 604268 ave 604268 max 604268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604268 Ave neighs/atom = 151.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.962326074711, Press = 0.361381680165205 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -12501.104 -12501.104 -12663.404 -12663.404 313.98087 313.98087 58898.689 58898.689 -585.88192 -585.88192 40000 -12497.669 -12497.669 -12660.26 -12660.26 314.54416 314.54416 58902.896 58902.896 -309.39887 -309.39887 Loop time of 26.6325 on 1 procs for 1000 steps with 4000 atoms Performance: 3.244 ns/day, 7.398 hours/ns, 37.548 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.234 | 26.234 | 26.234 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091378 | 0.091378 | 0.091378 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26651 | 0.26651 | 0.26651 | 0.0 | 1.00 Other | | 0.04093 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 603768 ave 603768 max 603768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603768 Ave neighs/atom = 150.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.914838338498, Press = 0.610758156585446 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -12497.669 -12497.669 -12660.26 -12660.26 314.54416 314.54416 58902.896 58902.896 -309.39887 -309.39887 41000 -12503.141 -12503.141 -12662.25 -12662.25 307.8075 307.8075 58860.041 58860.041 524.18579 524.18579 Loop time of 24.5131 on 1 procs for 1000 steps with 4000 atoms Performance: 3.525 ns/day, 6.809 hours/ns, 40.794 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.013 | 24.013 | 24.013 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11278 | 0.11278 | 0.11278 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32632 | 0.32632 | 0.32632 | 0.0 | 1.33 Other | | 0.06096 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 603670 ave 603670 max 603670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603670 Ave neighs/atom = 150.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.910827527069, Press = 0.441971326541722 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -12503.141 -12503.141 -12662.25 -12662.25 307.8075 307.8075 58860.041 58860.041 524.18579 524.18579 42000 -12497.967 -12497.967 -12660.089 -12660.089 313.63484 313.63484 58894.08 58894.08 -67.207994 -67.207994 Loop time of 25.9498 on 1 procs for 1000 steps with 4000 atoms Performance: 3.330 ns/day, 7.208 hours/ns, 38.536 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.46 | 25.46 | 25.46 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072501 | 0.072501 | 0.072501 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36605 | 0.36605 | 0.36605 | 0.0 | 1.41 Other | | 0.05085 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 604340 ave 604340 max 604340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604340 Ave neighs/atom = 151.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.924391713131, Press = 0.541016481685144 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -12497.967 -12497.967 -12660.089 -12660.089 313.63484 313.63484 58894.08 58894.08 -67.207994 -67.207994 43000 -12503.265 -12503.265 -12663.301 -12663.301 309.59991 309.59991 58903.572 58903.572 -787.67404 -787.67404 Loop time of 21.2289 on 1 procs for 1000 steps with 4000 atoms Performance: 4.070 ns/day, 5.897 hours/ns, 47.106 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.834 | 20.834 | 20.834 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081565 | 0.081565 | 0.081565 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27195 | 0.27195 | 0.27195 | 0.0 | 1.28 Other | | 0.04111 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 604088 ave 604088 max 604088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604088 Ave neighs/atom = 151.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.918459494123, Press = 0.409384916663845 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -12503.265 -12503.265 -12663.301 -12663.301 309.59991 309.59991 58903.572 58903.572 -787.67404 -787.67404 44000 -12495.146 -12495.146 -12658.858 -12658.858 316.71214 316.71214 58911.683 58911.683 -422.0028 -422.0028 Loop time of 22.4427 on 1 procs for 1000 steps with 4000 atoms Performance: 3.850 ns/day, 6.234 hours/ns, 44.558 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.105 | 22.105 | 22.105 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051367 | 0.051367 | 0.051367 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26612 | 0.26612 | 0.26612 | 0.0 | 1.19 Other | | 0.02061 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 603736 ave 603736 max 603736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603736 Ave neighs/atom = 150.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.946800896598, Press = -0.649604683825282 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -12495.146 -12495.146 -12658.858 -12658.858 316.71214 316.71214 58911.683 58911.683 -422.0028 -422.0028 45000 -12503.223 -12503.223 -12663.641 -12663.641 310.33785 310.33785 58810.284 58810.284 1632.6401 1632.6401 Loop time of 26.1708 on 1 procs for 1000 steps with 4000 atoms Performance: 3.301 ns/day, 7.270 hours/ns, 38.211 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.601 | 25.601 | 25.601 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13183 | 0.13183 | 0.13183 | 0.0 | 0.50 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39648 | 0.39648 | 0.39648 | 0.0 | 1.51 Other | | 0.04103 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 603740 ave 603740 max 603740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603740 Ave neighs/atom = 150.935 Neighbor list builds = 0 Dangerous builds = 0 58881.7285607167 LAMMPS calculation completed