LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.9173716 3.9173716 3.9173716 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (39.173716 39.173716 39.173716) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 60115.200756225 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22928.467 -22928.467 -23080 -23080 293.15 293.15 60115.201 60115.201 2692.3777 2692.3777 1000 -22768.752 -22768.752 -22929.582 -22929.582 311.13782 311.13782 60647.371 60647.371 -89.208659 -89.208659 Loop time of 50.1666 on 1 procs for 1000 steps with 4000 atoms Performance: 1.722 ns/day, 13.935 hours/ns, 19.934 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.906 | 49.906 | 49.906 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038245 | 0.038245 | 0.038245 | 0.0 | 0.08 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.20304 | 0.20304 | 0.20304 | 0.0 | 0.40 Other | | 0.01904 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22768.752 -22768.752 -22929.582 -22929.582 311.13782 311.13782 60647.371 60647.371 -89.208659 -89.208659 2000 -22777.151 -22777.151 -22933.308 -22933.308 302.09624 302.09624 60659.733 60659.733 -1364.6656 -1364.6656 Loop time of 49.7442 on 1 procs for 1000 steps with 4000 atoms Performance: 1.737 ns/day, 13.818 hours/ns, 20.103 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.529 | 49.529 | 49.529 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03827 | 0.03827 | 0.03827 | 0.0 | 0.08 Output | 4.88e-05 | 4.88e-05 | 4.88e-05 | 0.0 | 0.00 Modify | 0.15769 | 0.15769 | 0.15769 | 0.0 | 0.32 Other | | 0.01899 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311980.0 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22797.661 -22797.661 -22943.729 -22943.729 282.57906 282.57906 60617.878 60617.878 -1031.1655 -1031.1655 3000 -22798.999 -22798.999 -22943.632 -22943.632 279.80238 279.80238 60631.018 60631.018 -1688.4897 -1688.4897 Loop time of 54.4132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.115 hours/ns, 18.378 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.083 | 54.083 | 54.083 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071233 | 0.071233 | 0.071233 | 0.0 | 0.13 Output | 4.88e-05 | 4.88e-05 | 4.88e-05 | 0.0 | 0.00 Modify | 0.23865 | 0.23865 | 0.23865 | 0.0 | 0.44 Other | | 0.02018 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311990.0 ave 311990 max 311990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311990 Ave neighs/atom = 77.997500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22798.999 -22798.999 -22943.632 -22943.632 279.80238 279.80238 60631.018 60631.018 -1688.4897 -1688.4897 4000 -22794.726 -22794.726 -22942.034 -22942.034 284.97901 284.97901 60545.098 60545.098 2878.1286 2878.1286 Loop time of 47.6546 on 1 procs for 1000 steps with 4000 atoms Performance: 1.813 ns/day, 13.237 hours/ns, 20.984 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.425 | 47.425 | 47.425 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052202 | 0.052202 | 0.052202 | 0.0 | 0.11 Output | 4.8e-05 | 4.8e-05 | 4.8e-05 | 0.0 | 0.00 Modify | 0.15875 | 0.15875 | 0.15875 | 0.0 | 0.33 Other | | 0.01871 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311984.0 ave 311984 max 311984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311984 Ave neighs/atom = 77.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22794.726 -22794.726 -22942.034 -22942.034 284.23199 304.23199 60585.726 60585.726 2642.9204 2642.9204 5000 -22778.839 -22778.839 -22927.907 -22927.907 288.3812 288.3812 60654.154 60654.154 -502.07811 -502.07811 Loop time of 45.8375 on 1 procs for 1000 steps with 4000 atoms Performance: 1.885 ns/day, 12.733 hours/ns, 21.816 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.612 | 45.612 | 45.612 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048281 | 0.048281 | 0.048281 | 0.0 | 0.11 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.15766 | 0.15766 | 0.15766 | 0.0 | 0.34 Other | | 0.01916 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311980.0 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 296.183637019295, Press = 188.057516955899 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22778.839 -22778.839 -22927.907 -22927.907 288.3812 288.3812 60654.154 60654.154 -502.07811 -502.07811 6000 -22778.061 -22778.061 -22931.269 -22931.269 296.39023 296.39023 60633.757 60633.757 136.72948 136.72948 Loop time of 45.17 on 1 procs for 1000 steps with 4000 atoms Performance: 1.913 ns/day, 12.547 hours/ns, 22.139 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.936 | 44.936 | 44.936 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038178 | 0.038178 | 0.038178 | 0.0 | 0.08 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.17623 | 0.17623 | 0.17623 | 0.0 | 0.39 Other | | 0.01932 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311956.0 ave 311956 max 311956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311956 Ave neighs/atom = 77.989000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.579279315893, Press = 49.0079298628601 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22778.061 -22778.061 -22931.269 -22931.269 296.39023 296.39023 60633.757 60633.757 136.72948 136.72948 7000 -22775.928 -22775.928 -22927.187 -22927.187 292.62024 292.62024 60613.362 60613.362 1571.1517 1571.1517 Loop time of 48.8169 on 1 procs for 1000 steps with 4000 atoms Performance: 1.770 ns/day, 13.560 hours/ns, 20.485 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- Pair | 49.342 | 49.342 | 49.342 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038829 | 0.038829 | 0.038829 | 0.0 | 0.08 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.16447 | 0.16447 | 0.16447 | 0.0 | 0.33 Other | | 0.01934 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311922.0 ave 311922 max 311922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311922 Ave neighs/atom = 77.980500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.972777973307, Press = 0.691538958145267 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22733.996 -22733.996 -22907.92 -22907.92 336.46831 336.46831 60721.483 60721.483 -450.13297 -450.13297 8000 -22738.779 -22738.779 -22910.184 -22910.184 331.59347 331.59347 60701.369 60701.369 246.57876 246.57876 Loop time of 65.7071 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.252 hours/ns, 15.219 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.346 | 65.346 | 65.346 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05954 | 0.05954 | 0.05954 | 0.0 | 0.09 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.24195 | 0.24195 | 0.24195 | 0.0 | 0.37 Other | | 0.05982 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311888.0 ave 311888 max 311888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311888 Ave neighs/atom = 77.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.230956108024, Press = -15.1089946159883 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22738.779 -22738.779 -22910.184 -22910.184 331.59347 331.59347 60701.369 60701.369 246.57876 246.57876 9000 -22732.156 -22732.156 -22908.229 -22908.229 340.6235 340.6235 60665.572 60665.572 2131.3408 2131.3408 Loop time of 69.231 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.231 hours/ns, 14.444 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.903 | 68.903 | 68.903 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093997 | 0.093997 | 0.093997 | 0.0 | 0.14 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.20455 | 0.20455 | 0.20455 | 0.0 | 0.30 Other | | 0.02901 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311938.0 ave 311938 max 311938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311938 Ave neighs/atom = 77.984500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.421333294311, Press = 5.19291382689821 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22732.156 -22732.156 -22908.229 -22908.229 340.6235 340.6235 60665.572 60665.572 2131.3408 2131.3408 10000 -22738.882 -22738.882 -22909.913 -22909.913 330.87121 330.87121 60748.361 60748.361 -1982.6347 -1982.6347 Loop time of 63.2057 on 1 procs for 1000 steps with 4000 atoms Performance: 1.367 ns/day, 17.557 hours/ns, 15.821 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.893 | 62.893 | 62.893 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07887 | 0.07887 | 0.07887 | 0.0 | 0.12 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.21482 | 0.21482 | 0.21482 | 0.0 | 0.34 Other | | 0.01894 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311914.0 ave 311914 max 311914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311914 Ave neighs/atom = 77.978500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.762933673705, Press = -4.45655819282348 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22738.882 -22738.882 -22909.913 -22909.913 330.87121 330.87121 60748.361 60748.361 -1982.6347 -1982.6347 11000 -22732.409 -22732.409 -22906.031 -22906.031 335.88498 335.88498 60700.942 60700.942 836.7391 836.7391 Loop time of 71.1142 on 1 procs for 1000 steps with 4000 atoms Performance: 1.215 ns/day, 19.754 hours/ns, 14.062 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.667 | 70.667 | 70.667 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098892 | 0.098892 | 0.098892 | 0.0 | 0.14 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.3088 | 0.3088 | 0.3088 | 0.0 | 0.43 Other | | 0.03904 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311940.0 ave 311940 max 311940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311940 Ave neighs/atom = 77.985000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.640701121706, Press = -11.2866537565331 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22732.409 -22732.409 -22906.031 -22906.031 335.88498 335.88498 60700.942 60700.942 836.7391 836.7391 12000 -22738.943 -22738.943 -22911.471 -22911.471 333.76746 333.76746 60711.355 60711.355 -379.70822 -379.70822 Loop time of 69.9765 on 1 procs for 1000 steps with 4000 atoms Performance: 1.235 ns/day, 19.438 hours/ns, 14.291 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.654 | 69.654 | 69.654 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058822 | 0.058822 | 0.058822 | 0.0 | 0.08 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.24447 | 0.24447 | 0.24447 | 0.0 | 0.35 Other | | 0.01909 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311924.0 ave 311924 max 311924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311924 Ave neighs/atom = 77.981000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.658765418814, Press = 4.7617488537769 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22738.943 -22738.943 -22911.471 -22911.471 333.76746 333.76746 60711.355 60711.355 -379.70822 -379.70822 13000 -22732.353 -22732.353 -22906.996 -22906.996 337.85861 337.85861 60758.575 60758.575 -1946.8056 -1946.8056 Loop time of 66.524 on 1 procs for 1000 steps with 4000 atoms Performance: 1.299 ns/day, 18.479 hours/ns, 15.032 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.057 | 66.057 | 66.057 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098679 | 0.098679 | 0.098679 | 0.0 | 0.15 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.2903 | 0.2903 | 0.2903 | 0.0 | 0.44 Other | | 0.07839 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311926.0 ave 311926 max 311926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311926 Ave neighs/atom = 77.981500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.781781001437, Press = -1.52152037294976 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22732.353 -22732.353 -22906.996 -22906.996 337.85861 337.85861 60758.575 60758.575 -1946.8056 -1946.8056 14000 -22737.154 -22737.154 -22909.555 -22909.555 333.52169 333.52169 60678.346 60678.346 1272.3329 1272.3329 Loop time of 65.9112 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.309 hours/ns, 15.172 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.561 | 65.561 | 65.561 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078822 | 0.078822 | 0.078822 | 0.0 | 0.12 Output | 4.16e-05 | 4.16e-05 | 4.16e-05 | 0.0 | 0.00 Modify | 0.23269 | 0.23269 | 0.23269 | 0.0 | 0.35 Other | | 0.03872 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311908.0 ave 311908 max 311908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311908 Ave neighs/atom = 77.977000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.948269381287, Press = -2.60423262789585 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22737.154 -22737.154 -22909.555 -22909.555 333.52169 333.52169 60678.346 60678.346 1272.3329 1272.3329 15000 -22739.506 -22739.506 -22909.448 -22909.448 328.76453 328.76453 60728.555 60728.555 -1006.425 -1006.425 Loop time of 59.6925 on 1 procs for 1000 steps with 4000 atoms Performance: 1.447 ns/day, 16.581 hours/ns, 16.753 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.392 | 59.392 | 59.392 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058676 | 0.058676 | 0.058676 | 0.0 | 0.10 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.20314 | 0.20314 | 0.20314 | 0.0 | 0.34 Other | | 0.03894 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311944.0 ave 311944 max 311944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311944 Ave neighs/atom = 77.986000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.887449313071, Press = 2.59152434297223 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22739.506 -22739.506 -22909.448 -22909.448 328.76453 328.76453 60728.555 60728.555 -1006.425 -1006.425 16000 -22741.67 -22741.67 -22910.835 -22910.835 327.26217 327.26217 60723.258 60723.258 -991.70716 -991.70716 Loop time of 59.2538 on 1 procs for 1000 steps with 4000 atoms Performance: 1.458 ns/day, 16.459 hours/ns, 16.877 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.893 | 58.893 | 58.893 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058764 | 0.058764 | 0.058764 | 0.0 | 0.10 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.2777 | 0.2777 | 0.2777 | 0.0 | 0.47 Other | | 0.02403 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311954.0 ave 311954 max 311954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311954 Ave neighs/atom = 77.988500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.818688449039, Press = -4.70767189240615 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22741.67 -22741.67 -22910.835 -22910.835 327.26217 327.26217 60723.258 60723.258 -991.70716 -991.70716 17000 -22744.126 -22744.126 -22911.589 -22911.589 323.96908 323.96908 60674.397 60674.397 1225.7942 1225.7942 Loop time of 60.7582 on 1 procs for 1000 steps with 4000 atoms Performance: 1.422 ns/day, 16.877 hours/ns, 16.459 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.384 | 60.384 | 60.384 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069279 | 0.069279 | 0.069279 | 0.0 | 0.11 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.28598 | 0.28598 | 0.28598 | 0.0 | 0.47 Other | | 0.01906 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311944.0 ave 311944 max 311944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311944 Ave neighs/atom = 77.986000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.57419990899, Press = -0.268295017682846 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22744.126 -22744.126 -22911.589 -22911.589 323.96908 323.96908 60674.397 60674.397 1225.7942 1225.7942 18000 -22735.22 -22735.22 -22907.882 -22907.882 334.02755 334.02755 60693.429 60693.429 947.73423 947.73423 Loop time of 60.3632 on 1 procs for 1000 steps with 4000 atoms Performance: 1.431 ns/day, 16.768 hours/ns, 16.566 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.074 | 60.074 | 60.074 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039629 | 0.039629 | 0.039629 | 0.0 | 0.07 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.2302 | 0.2302 | 0.2302 | 0.0 | 0.38 Other | | 0.01924 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311938.0 ave 311938 max 311938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311938 Ave neighs/atom = 77.984500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.479307797775, Press = 0.75835411625604 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22735.22 -22735.22 -22907.882 -22907.882 334.02755 334.02755 60693.429 60693.429 947.73423 947.73423 19000 -22742.219 -22742.219 -22913.152 -22913.152 330.68183 330.68183 60751.609 60751.609 -2488.7863 -2488.7863 Loop time of 51.9505 on 1 procs for 1000 steps with 4000 atoms Performance: 1.663 ns/day, 14.431 hours/ns, 19.249 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.689 | 51.689 | 51.689 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058538 | 0.058538 | 0.058538 | 0.0 | 0.11 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.18393 | 0.18393 | 0.18393 | 0.0 | 0.35 Other | | 0.01867 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311930.0 ave 311930 max 311930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311930 Ave neighs/atom = 77.982500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.397884309155, Press = -3.10425821585649 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22742.219 -22742.219 -22913.152 -22913.152 330.68183 330.68183 60751.609 60751.609 -2488.7863 -2488.7863 20000 -22738.883 -22738.883 -22911.845 -22911.845 334.60749 334.60749 60624.838 60624.838 3672.4084 3672.4084 Loop time of 52.4568 on 1 procs for 1000 steps with 4000 atoms Performance: 1.647 ns/day, 14.571 hours/ns, 19.063 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.212 | 52.212 | 52.212 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03887 | 0.03887 | 0.03887 | 0.0 | 0.07 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18703 | 0.18703 | 0.18703 | 0.0 | 0.36 Other | | 0.01892 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311932.0 ave 311932 max 311932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311932 Ave neighs/atom = 77.983000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.389766538569, Press = -3.47591037943491 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22738.883 -22738.883 -22911.845 -22911.845 334.60749 334.60749 60624.838 60624.838 3672.4084 3672.4084 21000 -22738.456 -22738.456 -22910.149 -22910.149 332.15267 332.15267 60640.587 60640.587 3113.987 3113.987 Loop time of 54.7138 on 1 procs for 1000 steps with 4000 atoms Performance: 1.579 ns/day, 15.198 hours/ns, 18.277 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.383 | 54.383 | 54.383 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10827 | 0.10827 | 0.10827 | 0.0 | 0.20 Output | 5.97e-05 | 5.97e-05 | 5.97e-05 | 0.0 | 0.00 Modify | 0.20295 | 0.20295 | 0.20295 | 0.0 | 0.37 Other | | 0.01913 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311956.0 ave 311956 max 311956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311956 Ave neighs/atom = 77.989000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.420661199564, Press = 2.88906812948751 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22738.456 -22738.456 -22910.149 -22910.149 332.15267 332.15267 60640.587 60640.587 3113.987 3113.987 22000 -22727.966 -22727.966 -22905.679 -22905.679 343.79788 343.79788 60726.978 60726.978 -172.33875 -172.33875 Loop time of 56.461 on 1 procs for 1000 steps with 4000 atoms Performance: 1.530 ns/day, 15.684 hours/ns, 17.711 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 | 56.144 | 56.144 | 56.144 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039054 | 0.039054 | 0.039054 | 0.0 | 0.07 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.2287 | 0.2287 | 0.2287 | 0.0 | 0.41 Other | | 0.04892 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311932.0 ave 311932 max 311932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311932 Ave neighs/atom = 77.983000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.478698422676, Press = 1.03836449944446 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22727.966 -22727.966 -22905.679 -22905.679 343.79788 343.79788 60726.978 60726.978 -172.33875 -172.33875 23000 -22737.173 -22737.173 -22910.203 -22910.203 334.73815 334.73815 60709.503 60709.503 -168.42927 -168.42927 Loop time of 52.5382 on 1 procs for 1000 steps with 4000 atoms Performance: 1.645 ns/day, 14.594 hours/ns, 19.034 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 | 52.297 | 52.297 | 52.297 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038763 | 0.038763 | 0.038763 | 0.0 | 0.07 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.18366 | 0.18366 | 0.18366 | 0.0 | 0.35 Other | | 0.01905 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311952.0 ave 311952 max 311952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311952 Ave neighs/atom = 77.988000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.577308165952, Press = -0.782456567668986 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22737.173 -22737.173 -22910.203 -22910.203 334.73815 334.73815 60709.503 60709.503 -168.42927 -168.42927 24000 -22737.115 -22737.115 -22909.175 -22909.175 332.86138 332.86138 60734.529 60734.529 -1252.5126 -1252.5126 Loop time of 53.0801 on 1 procs for 1000 steps with 4000 atoms Performance: 1.628 ns/day, 14.744 hours/ns, 18.839 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.836 | 52.836 | 52.836 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059436 | 0.059436 | 0.059436 | 0.0 | 0.11 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16579 | 0.16579 | 0.16579 | 0.0 | 0.31 Other | | 0.0193 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311944.0 ave 311944 max 311944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311944 Ave neighs/atom = 77.986000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.590813970927, Press = -2.29292070503199 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22737.115 -22737.115 -22909.175 -22909.175 332.86138 332.86138 60734.529 60734.529 -1252.5126 -1252.5126 25000 -22738.876 -22738.876 -22909.378 -22909.378 329.84757 329.84757 60659.269 60659.269 2133.2454 2133.2454 Loop time of 57.6846 on 1 procs for 1000 steps with 4000 atoms Performance: 1.498 ns/day, 16.024 hours/ns, 17.336 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.436 | 57.436 | 57.436 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040597 | 0.040597 | 0.040597 | 0.0 | 0.07 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.18723 | 0.18723 | 0.18723 | 0.0 | 0.32 Other | | 0.02074 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311904.0 ave 311904 max 311904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311904 Ave neighs/atom = 77.976000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.569316021016, Press = -2.27781781955265 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22738.876 -22738.876 -22909.378 -22909.378 329.84757 329.84757 60659.269 60659.269 2133.2454 2133.2454 26000 -22742.455 -22742.455 -22911.888 -22911.888 327.78009 327.78009 60691.251 60691.251 312.68176 312.68176 Loop time of 54.3808 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.106 hours/ns, 18.389 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.094 | 54.094 | 54.094 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059416 | 0.059416 | 0.059416 | 0.0 | 0.11 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.18615 | 0.18615 | 0.18615 | 0.0 | 0.34 Other | | 0.04157 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311940.0 ave 311940 max 311940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311940 Ave neighs/atom = 77.985000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.531630106095, Press = 1.55151573034615 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22742.455 -22742.455 -22911.888 -22911.888 327.78009 327.78009 60691.251 60691.251 312.68176 312.68176 27000 -22734.75 -22734.75 -22906.185 -22906.185 331.65283 331.65283 60756.302 60756.302 -1868.22 -1868.22 Loop time of 52.8635 on 1 procs for 1000 steps with 4000 atoms Performance: 1.634 ns/day, 14.684 hours/ns, 18.917 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.602 | 52.602 | 52.602 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038645 | 0.038645 | 0.038645 | 0.0 | 0.07 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.20371 | 0.20371 | 0.20371 | 0.0 | 0.39 Other | | 0.01891 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311944.0 ave 311944 max 311944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311944 Ave neighs/atom = 77.986000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.422682201288, Press = -0.0861627549355246 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22734.75 -22734.75 -22906.185 -22906.185 331.65283 331.65283 60756.302 60756.302 -1868.22 -1868.22 28000 -22741.846 -22741.846 -22911.333 -22911.333 327.88345 327.88345 60705.982 60705.982 -254.95219 -254.95219 Loop time of 56.0036 on 1 procs for 1000 steps with 4000 atoms Performance: 1.543 ns/day, 15.557 hours/ns, 17.856 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.719 | 55.719 | 55.719 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039171 | 0.039171 | 0.039171 | 0.0 | 0.07 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.20496 | 0.20496 | 0.20496 | 0.0 | 0.37 Other | | 0.04082 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311914.0 ave 311914 max 311914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311914 Ave neighs/atom = 77.978500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.370001619261, Press = 0.260098813325574 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22741.846 -22741.846 -22911.333 -22911.333 327.88345 327.88345 60705.982 60705.982 -254.95219 -254.95219 29000 -22734.506 -22734.506 -22908.466 -22908.466 336.53796 336.53796 60713.438 60713.438 -50.490616 -50.490616 Loop time of 55.6938 on 1 procs for 1000 steps with 4000 atoms Performance: 1.551 ns/day, 15.471 hours/ns, 17.955 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.311 | 55.311 | 55.311 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078682 | 0.078682 | 0.078682 | 0.0 | 0.14 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.26421 | 0.26421 | 0.26421 | 0.0 | 0.47 Other | | 0.03983 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311938.0 ave 311938 max 311938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311938 Ave neighs/atom = 77.984500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.33358768634, Press = -1.07262450878183 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22734.506 -22734.506 -22908.466 -22908.466 336.53796 336.53796 60713.438 60713.438 -50.490616 -50.490616 30000 -22737.489 -22737.489 -22909.112 -22909.112 332.01767 332.01767 60666.369 60666.369 1940.8442 1940.8442 Loop time of 50.4362 on 1 procs for 1000 steps with 4000 atoms Performance: 1.713 ns/day, 14.010 hours/ns, 19.827 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.143 | 50.143 | 50.143 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058203 | 0.058203 | 0.058203 | 0.0 | 0.12 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.21629 | 0.21629 | 0.21629 | 0.0 | 0.43 Other | | 0.01879 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311924.0 ave 311924 max 311924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311924 Ave neighs/atom = 77.981000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.33384280557, Press = 0.843121721876509 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22737.489 -22737.489 -22909.112 -22909.112 332.01767 332.01767 60666.369 60666.369 1940.8442 1940.8442 31000 -22738.801 -22738.801 -22906.817 -22906.817 325.03886 325.03886 60737.102 60737.102 -1113.7176 -1113.7176 Loop time of 52.5251 on 1 procs for 1000 steps with 4000 atoms Performance: 1.645 ns/day, 14.590 hours/ns, 19.039 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 | 52.294 | 52.294 | 52.294 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040637 | 0.040637 | 0.040637 | 0.0 | 0.08 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.17145 | 0.17145 | 0.17145 | 0.0 | 0.33 Other | | 0.01897 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311954.0 ave 311954 max 311954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311954 Ave neighs/atom = 77.988500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.23092049247, Press = 1.24753192961462 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22738.801 -22738.801 -22906.817 -22906.817 325.03886 325.03886 60737.102 60737.102 -1113.7176 -1113.7176 32000 -22740.077 -22740.077 -22911.193 -22911.193 331.03451 331.03451 60659.854 60659.854 1943.3073 1943.3073 Loop time of 49.6317 on 1 procs for 1000 steps with 4000 atoms Performance: 1.741 ns/day, 13.787 hours/ns, 20.148 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.389 | 49.389 | 49.389 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059064 | 0.059064 | 0.059064 | 0.0 | 0.12 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16479 | 0.16479 | 0.16479 | 0.0 | 0.33 Other | | 0.01898 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311948.0 ave 311948 max 311948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311948 Ave neighs/atom = 77.987000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.24435402998, Press = 0.508156457379059 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22740.077 -22740.077 -22911.193 -22911.193 331.03451 331.03451 60659.854 60659.854 1943.3073 1943.3073 33000 -22740.211 -22740.211 -22910.386 -22910.386 329.21489 329.21489 60739.241 60739.241 -1679.2748 -1679.2748 Loop time of 50.5392 on 1 procs for 1000 steps with 4000 atoms Performance: 1.710 ns/day, 14.039 hours/ns, 19.787 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.276 | 50.276 | 50.276 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038648 | 0.038648 | 0.038648 | 0.0 | 0.08 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.204 | 0.204 | 0.204 | 0.0 | 0.40 Other | | 0.02055 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311940.0 ave 311940 max 311940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311940 Ave neighs/atom = 77.985000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.18264264554, Press = 0.305911024982948 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22740.211 -22740.211 -22910.386 -22910.386 329.21489 329.21489 60739.241 60739.241 -1679.2748 -1679.2748 34000 -22735.32 -22735.32 -22907.402 -22907.402 332.90464 332.90464 60741.201 60741.201 -1329.0547 -1329.0547 Loop time of 47.2924 on 1 procs for 1000 steps with 4000 atoms Performance: 1.827 ns/day, 13.137 hours/ns, 21.145 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.052 | 47.052 | 47.052 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058565 | 0.058565 | 0.058565 | 0.0 | 0.12 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.16277 | 0.16277 | 0.16277 | 0.0 | 0.34 Other | | 0.01901 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311906.0 ave 311906 max 311906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311906 Ave neighs/atom = 77.976500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.180963541735, Press = -1.75749457734019 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22735.32 -22735.32 -22907.402 -22907.402 332.90464 332.90464 60741.201 60741.201 -1329.0547 -1329.0547 35000 -22733.657 -22733.657 -22907.489 -22907.489 336.28973 336.28973 60657.821 60657.821 2506.9369 2506.9369 Loop time of 46.0593 on 1 procs for 1000 steps with 4000 atoms Performance: 1.876 ns/day, 12.794 hours/ns, 21.711 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.798 | 45.798 | 45.798 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038559 | 0.038559 | 0.038559 | 0.0 | 0.08 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.18356 | 0.18356 | 0.18356 | 0.0 | 0.40 Other | | 0.03876 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311928.0 ave 311928 max 311928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311928 Ave neighs/atom = 77.982000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.148434188737, Press = 0.413220058448718 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22733.657 -22733.657 -22907.489 -22907.489 336.28973 336.28973 60657.821 60657.821 2506.9369 2506.9369 36000 -22740.921 -22740.921 -22910.715 -22910.715 328.47713 328.47713 60731.517 60731.517 -1361.653 -1361.653 Loop time of 44.3104 on 1 procs for 1000 steps with 4000 atoms Performance: 1.950 ns/day, 12.308 hours/ns, 22.568 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.088 | 44.088 | 44.088 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038878 | 0.038878 | 0.038878 | 0.0 | 0.09 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16474 | 0.16474 | 0.16474 | 0.0 | 0.37 Other | | 0.01889 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311938.0 ave 311938 max 311938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311938 Ave neighs/atom = 77.984500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.160576025523, Press = 1.04178771924585 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22740.921 -22740.921 -22910.715 -22910.715 328.47713 328.47713 60731.517 60731.517 -1361.653 -1361.653 37000 -22731.706 -22731.706 -22906.907 -22906.907 338.93873 338.93873 60723.013 60723.013 -336.65772 -336.65772 Loop time of 43.0833 on 1 procs for 1000 steps with 4000 atoms Performance: 2.005 ns/day, 11.968 hours/ns, 23.211 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.862 | 42.862 | 42.862 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03856 | 0.03856 | 0.03856 | 0.0 | 0.09 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16346 | 0.16346 | 0.16346 | 0.0 | 0.38 Other | | 0.01876 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311938.0 ave 311938 max 311938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311938 Ave neighs/atom = 77.984500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.166458264977, Press = -0.743464606805238 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22731.706 -22731.706 -22906.907 -22906.907 338.93873 338.93873 60723.013 60723.013 -336.65772 -336.65772 38000 -22738.538 -22738.538 -22912.197 -22912.197 335.95579 335.95579 60704.214 60704.214 -242.39767 -242.39767 Loop time of 43.4597 on 1 procs for 1000 steps with 4000 atoms Performance: 1.988 ns/day, 12.072 hours/ns, 23.010 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.238 | 43.238 | 43.238 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038937 | 0.038937 | 0.038937 | 0.0 | 0.09 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16385 | 0.16385 | 0.16385 | 0.0 | 0.38 Other | | 0.01888 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311916.0 ave 311916 max 311916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311916 Ave neighs/atom = 77.979000 Neighbor list builds = 0 Dangerous builds = 0 60708.9581515021 LAMMPS calculation completed