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 = 0.003 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 63.2072 on 1 procs for 1000 steps with 4000 atoms Performance: 1.367 ns/day, 17.558 hours/ns, 15.821 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.841 | 62.841 | 62.841 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038699 | 0.038699 | 0.038699 | 0.0 | 0.06 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.28891 | 0.28891 | 0.28891 | 0.0 | 0.46 Other | | 0.0387 | | | 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: 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 66.0379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.308 ns/day, 18.344 hours/ns, 15.143 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 | 65.606 | 65.606 | 65.606 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058765 | 0.058765 | 0.058765 | 0.0 | 0.09 Output | 4.95e-05 | 4.95e-05 | 4.95e-05 | 0.0 | 0.00 Modify | 0.33441 | 0.33441 | 0.33441 | 0.0 | 0.51 Other | | 0.03886 | | | 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: 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 = 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 -22756.51 -22756.51 -22923.269 -22923.269 322.60775 322.60775 60686.67 60686.67 -1067.3126 -1067.3126 3000 -22758.464 -22758.464 -22923.823 -22923.823 319.89695 319.89695 60691.549 60691.549 -1433.6629 -1433.6629 Loop time of 75.1874 on 1 procs for 1000 steps with 4000 atoms Performance: 1.149 ns/day, 20.885 hours/ns, 13.300 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.78 | 74.78 | 74.78 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10062 | 0.10062 | 0.10062 | 0.0 | 0.13 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.2881 | 0.2881 | 0.2881 | 0.0 | 0.38 Other | | 0.01873 | | | 0.02 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: 311970.0 ave 311970 max 311970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311970 Ave neighs/atom = 77.992500 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 -22758.464 -22758.464 -22923.823 -22923.823 319.89695 319.89695 60691.549 60691.549 -1433.6629 -1433.6629 4000 -22753.324 -22753.324 -22920.512 -22920.512 323.43652 323.43652 60628.318 60628.318 2311.0212 2311.0212 Loop time of 66.8178 on 1 procs for 1000 steps with 4000 atoms Performance: 1.293 ns/day, 18.561 hours/ns, 14.966 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.458 | 66.458 | 66.458 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057801 | 0.057801 | 0.057801 | 0.0 | 0.09 Output | 5.27e-05 | 5.27e-05 | 5.27e-05 | 0.0 | 0.00 Modify | 0.26349 | 0.26349 | 0.26349 | 0.0 | 0.39 Other | | 0.03855 | | | 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: 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 = 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 -22753.324 -22753.324 -22920.512 -22920.512 323.35041 342.35041 60694.946 60694.946 835.29619 835.29619 5000 -22738.273 -22738.273 -22906.813 -22906.813 326.05207 326.05207 60703.787 60703.787 378.62302 378.62302 Loop time of 68.2836 on 1 procs for 1000 steps with 4000 atoms Performance: 1.265 ns/day, 18.968 hours/ns, 14.645 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.901 | 67.901 | 67.901 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077598 | 0.077598 | 0.077598 | 0.0 | 0.11 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.28644 | 0.28644 | 0.28644 | 0.0 | 0.42 Other | | 0.01855 | | | 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 = 335.649616276849, Press = 323.638384168792 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 -22738.273 -22738.273 -22906.813 -22906.813 326.05207 326.05207 60703.787 60703.787 378.62302 378.62302 6000 -22737.637 -22737.637 -22911.02 -22911.02 335.41966 335.41966 60683.166 60683.166 957.09315 957.09315 Loop time of 70.2662 on 1 procs for 1000 steps with 4000 atoms Performance: 1.230 ns/day, 19.518 hours/ns, 14.232 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.925 | 69.925 | 69.925 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060798 | 0.060798 | 0.060798 | 0.0 | 0.09 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.26134 | 0.26134 | 0.26134 | 0.0 | 0.37 Other | | 0.01868 | | | 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: 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 = 333.595166242608, Press = -13.44208502443 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 -22737.637 -22737.637 -22911.02 -22911.02 335.41966 335.41966 60683.166 60683.166 957.09315 957.09315 7000 -22733.996 -22733.996 -22907.92 -22907.92 336.46831 336.46831 60721.483 60721.483 -450.13297 -450.13297 Loop time of 69.8481 on 1 procs for 1000 steps with 4000 atoms Performance: 1.237 ns/day, 19.402 hours/ns, 14.317 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.488 | 69.488 | 69.488 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057747 | 0.057747 | 0.057747 | 0.0 | 0.08 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.28346 | 0.28346 | 0.28346 | 0.0 | 0.41 Other | | 0.01864 | | | 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: 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 68.1442 on 1 procs for 1000 steps with 4000 atoms Performance: 1.268 ns/day, 18.929 hours/ns, 14.675 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.805 | 67.805 | 67.805 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097913 | 0.097913 | 0.097913 | 0.0 | 0.14 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.20222 | 0.20222 | 0.20222 | 0.0 | 0.30 Other | | 0.03862 | | | 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: 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 70.2125 on 1 procs for 1000 steps with 4000 atoms Performance: 1.231 ns/day, 19.503 hours/ns, 14.242 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.765 | 69.765 | 69.765 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13424 | 0.13424 | 0.13424 | 0.0 | 0.19 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.29461 | 0.29461 | 0.29461 | 0.0 | 0.42 Other | | 0.01889 | | | 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 = 333.421333294311, 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 70.2213 on 1 procs for 1000 steps with 4000 atoms Performance: 1.230 ns/day, 19.506 hours/ns, 14.241 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.949 | 69.949 | 69.949 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038689 | 0.038689 | 0.038689 | 0.0 | 0.06 Output | 3.98e-05 | 3.98e-05 | 3.98e-05 | 0.0 | 0.00 Modify | 0.21304 | 0.21304 | 0.21304 | 0.0 | 0.30 Other | | 0.02031 | | | 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 66.1056 on 1 procs for 1000 steps with 4000 atoms Performance: 1.307 ns/day, 18.363 hours/ns, 15.127 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.737 | 65.737 | 65.737 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039157 | 0.039157 | 0.039157 | 0.0 | 0.06 Output | 4.04e-05 | 4.04e-05 | 4.04e-05 | 0.0 | 0.00 Modify | 0.31046 | 0.31046 | 0.31046 | 0.0 | 0.47 Other | | 0.01941 | | | 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: 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 65.5727 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.215 hours/ns, 15.250 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.18 | 65.18 | 65.18 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092924 | 0.092924 | 0.092924 | 0.0 | 0.14 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.26098 | 0.26098 | 0.26098 | 0.0 | 0.40 Other | | 0.03891 | | | 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: 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 66.6071 on 1 procs for 1000 steps with 4000 atoms Performance: 1.297 ns/day, 18.502 hours/ns, 15.013 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.225 | 66.225 | 66.225 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060139 | 0.060139 | 0.060139 | 0.0 | 0.09 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.26291 | 0.26291 | 0.26291 | 0.0 | 0.39 Other | | 0.05884 | | | 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: 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 67.4149 on 1 procs for 1000 steps with 4000 atoms Performance: 1.282 ns/day, 18.726 hours/ns, 14.834 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.037 | 67.037 | 67.037 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057913 | 0.057913 | 0.057913 | 0.0 | 0.09 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.2615 | 0.2615 | 0.2615 | 0.0 | 0.39 Other | | 0.05892 | | | 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: 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 60.8804 on 1 procs for 1000 steps with 4000 atoms Performance: 1.419 ns/day, 16.911 hours/ns, 16.426 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.561 | 60.561 | 60.561 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058028 | 0.058028 | 0.058028 | 0.0 | 0.10 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.24262 | 0.24262 | 0.24262 | 0.0 | 0.40 Other | | 0.01871 | | | 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 = 333.887449313071, 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 62.9459 on 1 procs for 1000 steps with 4000 atoms Performance: 1.373 ns/day, 17.485 hours/ns, 15.887 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.667 | 62.667 | 62.667 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057661 | 0.057661 | 0.057661 | 0.0 | 0.09 Output | 2.62e-05 | 2.62e-05 | 2.62e-05 | 0.0 | 0.00 Modify | 0.18239 | 0.18239 | 0.18239 | 0.0 | 0.29 Other | | 0.03884 | | | 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: 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 61.92 on 1 procs for 1000 steps with 4000 atoms Performance: 1.395 ns/day, 17.200 hours/ns, 16.150 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.647 | 61.647 | 61.647 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040892 | 0.040892 | 0.040892 | 0.0 | 0.07 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.2136 | 0.2136 | 0.2136 | 0.0 | 0.34 Other | | 0.01878 | | | 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 58.7365 on 1 procs for 1000 steps with 4000 atoms Performance: 1.471 ns/day, 16.316 hours/ns, 17.025 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.407 | 58.407 | 58.407 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077971 | 0.077971 | 0.077971 | 0.0 | 0.13 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.23265 | 0.23265 | 0.23265 | 0.0 | 0.40 Other | | 0.01859 | | | 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 54.5365 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.149 hours/ns, 18.336 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 | 54.247 | 54.247 | 54.247 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037755 | 0.037755 | 0.037755 | 0.0 | 0.07 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.23346 | 0.23346 | 0.23346 | 0.0 | 0.43 Other | | 0.01866 | | | 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: 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 52.8817 on 1 procs for 1000 steps with 4000 atoms Performance: 1.634 ns/day, 14.689 hours/ns, 18.910 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.563 | 52.563 | 52.563 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03899 | 0.03899 | 0.03899 | 0.0 | 0.07 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.26124 | 0.26124 | 0.26124 | 0.0 | 0.49 Other | | 0.01856 | | | 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 53.0701 on 1 procs for 1000 steps with 4000 atoms Performance: 1.628 ns/day, 14.742 hours/ns, 18.843 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 | 52.752 | 52.752 | 52.752 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03773 | 0.03773 | 0.03773 | 0.0 | 0.07 Output | 5.44e-05 | 5.44e-05 | 5.44e-05 | 0.0 | 0.00 Modify | 0.26151 | 0.26151 | 0.26151 | 0.0 | 0.49 Other | | 0.01854 | | | 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 52.3789 on 1 procs for 1000 steps with 4000 atoms Performance: 1.650 ns/day, 14.550 hours/ns, 19.092 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.104 | 52.104 | 52.104 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058038 | 0.058038 | 0.058038 | 0.0 | 0.11 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.19771 | 0.19771 | 0.19771 | 0.0 | 0.38 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: 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 48.309 on 1 procs for 1000 steps with 4000 atoms Performance: 1.788 ns/day, 13.419 hours/ns, 20.700 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.07 | 48.07 | 48.07 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057888 | 0.057888 | 0.057888 | 0.0 | 0.12 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16221 | 0.16221 | 0.16221 | 0.0 | 0.34 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: 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 49.3981 on 1 procs for 1000 steps with 4000 atoms Performance: 1.749 ns/day, 13.722 hours/ns, 20.244 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.116 | 49.116 | 49.116 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059994 | 0.059994 | 0.059994 | 0.0 | 0.12 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.20346 | 0.20346 | 0.20346 | 0.0 | 0.41 Other | | 0.01852 | | | 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 50.6296 on 1 procs for 1000 steps with 4000 atoms Performance: 1.707 ns/day, 14.064 hours/ns, 19.751 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.411 | 50.411 | 50.411 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037711 | 0.037711 | 0.037711 | 0.0 | 0.07 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16247 | 0.16247 | 0.16247 | 0.0 | 0.32 Other | | 0.01857 | | | 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 49.266 on 1 procs for 1000 steps with 4000 atoms Performance: 1.754 ns/day, 13.685 hours/ns, 20.298 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.008 | 49.008 | 49.008 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057322 | 0.057322 | 0.057322 | 0.0 | 0.12 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.18262 | 0.18262 | 0.18262 | 0.0 | 0.37 Other | | 0.01831 | | | 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 = 333.531630106095, 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 49.9101 on 1 procs for 1000 steps with 4000 atoms Performance: 1.731 ns/day, 13.864 hours/ns, 20.036 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.649 | 49.649 | 49.649 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037785 | 0.037785 | 0.037785 | 0.0 | 0.08 Output | 5.3e-05 | 5.3e-05 | 5.3e-05 | 0.0 | 0.00 Modify | 0.20426 | 0.20426 | 0.20426 | 0.0 | 0.41 Other | | 0.01877 | | | 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 50.689 on 1 procs for 1000 steps with 4000 atoms Performance: 1.705 ns/day, 14.080 hours/ns, 19.728 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.43 | 50.43 | 50.43 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05818 | 0.05818 | 0.05818 | 0.0 | 0.11 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.18167 | 0.18167 | 0.18167 | 0.0 | 0.36 Other | | 0.0186 | | | 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: 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 48.9589 on 1 procs for 1000 steps with 4000 atoms Performance: 1.765 ns/day, 13.600 hours/ns, 20.425 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.719 | 48.719 | 48.719 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037794 | 0.037794 | 0.037794 | 0.0 | 0.08 Output | 4.24e-05 | 4.24e-05 | 4.24e-05 | 0.0 | 0.00 Modify | 0.16292 | 0.16292 | 0.16292 | 0.0 | 0.33 Other | | 0.03868 | | | 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: 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 43.5701 on 1 procs for 1000 steps with 4000 atoms Performance: 1.983 ns/day, 12.103 hours/ns, 22.952 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.351 | 43.351 | 43.351 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037648 | 0.037648 | 0.037648 | 0.0 | 0.09 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16242 | 0.16242 | 0.16242 | 0.0 | 0.37 Other | | 0.01863 | | | 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 45.137 on 1 procs for 1000 steps with 4000 atoms Performance: 1.914 ns/day, 12.538 hours/ns, 22.155 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.898 | 44.898 | 44.898 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038576 | 0.038576 | 0.038576 | 0.0 | 0.09 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.18158 | 0.18158 | 0.18158 | 0.0 | 0.40 Other | | 0.01864 | | | 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 45.5614 on 1 procs for 1000 steps with 4000 atoms Performance: 1.896 ns/day, 12.656 hours/ns, 21.948 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.324 | 45.324 | 45.324 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037452 | 0.037452 | 0.037452 | 0.0 | 0.08 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18169 | 0.18169 | 0.18169 | 0.0 | 0.40 Other | | 0.01853 | | | 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 44.648 on 1 procs for 1000 steps with 4000 atoms Performance: 1.935 ns/day, 12.402 hours/ns, 22.397 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.409 | 44.409 | 44.409 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037754 | 0.037754 | 0.037754 | 0.0 | 0.08 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.18236 | 0.18236 | 0.18236 | 0.0 | 0.41 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: 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 45.1661 on 1 procs for 1000 steps with 4000 atoms Performance: 1.913 ns/day, 12.546 hours/ns, 22.140 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.949 | 44.949 | 44.949 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037333 | 0.037333 | 0.037333 | 0.0 | 0.08 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16154 | 0.16154 | 0.16154 | 0.0 | 0.36 Other | | 0.01845 | | | 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 45.9221 on 1 procs for 1000 steps with 4000 atoms Performance: 1.881 ns/day, 12.756 hours/ns, 21.776 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.704 | 45.704 | 45.704 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037463 | 0.037463 | 0.037463 | 0.0 | 0.08 Output | 4.11e-05 | 4.11e-05 | 4.11e-05 | 0.0 | 0.00 Modify | 0.16192 | 0.16192 | 0.16192 | 0.0 | 0.35 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: 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 44.4376 on 1 procs for 1000 steps with 4000 atoms Performance: 1.944 ns/day, 12.344 hours/ns, 22.503 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.198 | 44.198 | 44.198 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037921 | 0.037921 | 0.037921 | 0.0 | 0.09 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.18283 | 0.18283 | 0.18283 | 0.0 | 0.41 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: 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 42.0875 on 1 procs for 1000 steps with 4000 atoms Performance: 2.053 ns/day, 11.691 hours/ns, 23.760 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.871 | 41.871 | 41.871 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037347 | 0.037347 | 0.037347 | 0.0 | 0.09 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16074 | 0.16074 | 0.16074 | 0.0 | 0.38 Other | | 0.01841 | | | 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 40.7028 on 1 procs for 1000 steps with 4000 atoms Performance: 2.123 ns/day, 11.306 hours/ns, 24.568 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.49 | 40.49 | 40.49 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036461 | 0.036461 | 0.036461 | 0.0 | 0.09 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.15842 | 0.15842 | 0.15842 | 0.0 | 0.39 Other | | 0.01828 | | | 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