LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.32297 4.32297 4.32297 Created orthogonal box = (0 0 0) to (43.2297 43.2297 43.2297) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -2218.1908 0 -2152.7792 864.82224 80788.214 1000 249.63861 -2145.8496 0 -2081.3452 -69.096968 83827.885 Loop time of 929.023 on 1 procs for 1000 steps with 2000 atoms Performance: 0.093 ns/day, 258.062 hours/ns, 1.076 timesteps/s 24.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 915.74 | 915.74 | 915.74 | 0.0 | 98.57 Neigh | 9.3568 | 9.3568 | 9.3568 | 0.0 | 1.01 Comm | 2.0544 | 2.0544 | 2.0544 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.3699 | 1.3699 | 1.3699 | 0.0 | 0.15 Other | | 0.5034 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12807 ave 12807 max 12807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.21837e+06 ave 1.21837e+06 max 1.21837e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1218367 Ave neighs/atom = 609.183 Neighbor list builds = 10 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) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 249.63861 -2145.8496 0 -2081.3452 -69.096968 83827.885 2000 255.54977 -2150.0427 0 -2084.0109 -175.61268 83896.626 Loop time of 1417.19 on 1 procs for 1000 steps with 2000 atoms Performance: 0.061 ns/day, 393.664 hours/ns, 0.706 timesteps/s 22.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1396.9 | 1396.9 | 1396.9 | 0.0 | 98.57 Neigh | 14.741 | 14.741 | 14.741 | 0.0 | 1.04 Comm | 1.9279 | 1.9279 | 1.9279 | 0.0 | 0.14 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.7884 | 2.7884 | 2.7884 | 0.0 | 0.20 Other | | 0.8429 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12811 ave 12811 max 12811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.21672e+06 ave 1.21672e+06 max 1.21672e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1216721 Ave neighs/atom = 608.361 Neighbor list builds = 12 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) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 255.54977 -2150.0427 0 -2084.0109 -175.61268 83896.626 3000 249.95392 -2150.9701 0 -2086.3842 39.737208 83509.719 Loop time of 1421.5 on 1 procs for 1000 steps with 2000 atoms Performance: 0.061 ns/day, 394.860 hours/ns, 0.703 timesteps/s 22.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1403.8 | 1403.8 | 1403.8 | 0.0 | 98.76 Neigh | 13.406 | 13.406 | 13.406 | 0.0 | 0.94 Comm | 1.7309 | 1.7309 | 1.7309 | 0.0 | 0.12 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.1396 | 2.1396 | 2.1396 | 0.0 | 0.15 Other | | 0.3709 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12813 ave 12813 max 12813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.21987e+06 ave 1.21987e+06 max 1.21987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1219866 Ave neighs/atom = 609.933 Neighbor list builds = 11 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) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 249.95392 -2150.9701 0 -2086.3842 39.737208 83509.719 4000 257.47216 -2149.8644 0 -2083.3359 -57.142477 83722.311 Loop time of 1435.83 on 1 procs for 1000 steps with 2000 atoms Performance: 0.060 ns/day, 398.840 hours/ns, 0.696 timesteps/s 21.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1417.6 | 1417.6 | 1417.6 | 0.0 | 98.73 Neigh | 13.662 | 13.662 | 13.662 | 0.0 | 0.95 Comm | 2.0272 | 2.0272 | 2.0272 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.1401 | 2.1401 | 2.1401 | 0.0 | 0.15 Other | | 0.3522 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12827 ave 12827 max 12827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.22014e+06 ave 1.22014e+06 max 1.22014e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1220137 Ave neighs/atom = 610.068 Neighbor list builds = 11 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) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 257.47216 -2149.8644 0 -2083.3359 -57.142477 83722.311 5000 251.71016 -2149.2186 0 -2084.179 -105.06718 83784.024 Loop time of 1410.44 on 1 procs for 1000 steps with 2000 atoms Performance: 0.061 ns/day, 391.788 hours/ns, 0.709 timesteps/s 22.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1391.8 | 1391.8 | 1391.8 | 0.0 | 98.68 Neigh | 13.203 | 13.203 | 13.203 | 0.0 | 0.94 Comm | 1.4897 | 1.4897 | 1.4897 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.4072 | 3.4072 | 3.4072 | 0.0 | 0.24 Other | | 0.5465 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12807 ave 12807 max 12807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.21386e+06 ave 1.21386e+06 max 1.21386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1213862 Ave neighs/atom = 606.931 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 251.722021558729, Press = -151.71520808728 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 251.71016 -2149.2186 0 -2084.179 -105.06718 83784.024 6000 246.88866 -2148.0716 0 -2084.2778 217.89021 83314.848 Loop time of 1408.2 on 1 procs for 1000 steps with 2000 atoms Performance: 0.061 ns/day, 391.167 hours/ns, 0.710 timesteps/s 22.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1388.2 | 1388.2 | 1388.2 | 0.0 | 98.58 Neigh | 14.956 | 14.956 | 14.956 | 0.0 | 1.06 Comm | 2.0288 | 2.0288 | 2.0288 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.7435 | 2.7435 | 2.7435 | 0.0 | 0.19 Other | | 0.2565 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12831 ave 12831 max 12831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.22287e+06 ave 1.22287e+06 max 1.22287e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1222873 Ave neighs/atom = 611.437 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.77612974629, Press = -11.0995572087615 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 246.88866 -2148.0716 0 -2084.2778 217.89021 83314.848 7000 244.08019 -2150.4323 0 -2087.3641 216.06845 83246.464 Loop time of 1384.83 on 1 procs for 1000 steps with 2000 atoms Performance: 0.062 ns/day, 384.675 hours/ns, 0.722 timesteps/s 22.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1364.5 | 1364.5 | 1364.5 | 0.0 | 98.53 Neigh | 14.482 | 14.482 | 14.482 | 0.0 | 1.05 Comm | 3.0197 | 3.0197 | 3.0197 | 0.0 | 0.22 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 2.4026 | 2.4026 | 2.4026 | 0.0 | 0.17 Other | | 0.4161 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12835 ave 12835 max 12835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.2268e+06 ave 1.2268e+06 max 1.2268e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1226799 Ave neighs/atom = 613.399 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.854285459176, Press = 6.82856324737399 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 244.08019 -2150.4323 0 -2087.3641 216.06845 83246.464 8000 251.90646 -2150.1453 0 -2085.0549 -45.423775 83675.529 Loop time of 1378.83 on 1 procs for 1000 steps with 2000 atoms Performance: 0.063 ns/day, 383.008 hours/ns, 0.725 timesteps/s 22.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1360.8 | 1360.8 | 1360.8 | 0.0 | 98.69 Neigh | 12.38 | 12.38 | 12.38 | 0.0 | 0.90 Comm | 2.0886 | 2.0886 | 2.0886 | 0.0 | 0.15 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 3.0896 | 3.0896 | 3.0896 | 0.0 | 0.22 Other | | 0.4374 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12819 ave 12819 max 12819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.21976e+06 ave 1.21976e+06 max 1.21976e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1219758 Ave neighs/atom = 609.879 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.762151470184, Press = 1.71226285203285 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 251.90646 -2150.1453 0 -2085.0549 -45.423775 83675.529 9000 252.41746 -2148.752 0 -2083.5296 -42.900569 83720.702 Loop time of 1351.26 on 1 procs for 1000 steps with 2000 atoms Performance: 0.064 ns/day, 375.350 hours/ns, 0.740 timesteps/s 23.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1333.6 | 1333.6 | 1333.6 | 0.0 | 98.69 Neigh | 12.241 | 12.241 | 12.241 | 0.0 | 0.91 Comm | 1.8406 | 1.8406 | 1.8406 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 3.1651 | 3.1651 | 3.1651 | 0.0 | 0.23 Other | | 0.4209 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12803 ave 12803 max 12803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.21723e+06 ave 1.21723e+06 max 1.21723e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1217233 Ave neighs/atom = 608.616 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.889037560404, Press = -1.5029664666686 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 252.41746 -2148.752 0 -2083.5296 -42.900569 83720.702 10000 250.23498 -2150.812 0 -2086.1536 -38.271603 83625.159 Loop time of 1324.67 on 1 procs for 1000 steps with 2000 atoms Performance: 0.065 ns/day, 367.964 hours/ns, 0.755 timesteps/s 23.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1305.7 | 1305.7 | 1305.7 | 0.0 | 98.56 Neigh | 13.73 | 13.73 | 13.73 | 0.0 | 1.04 Comm | 2.045 | 2.045 | 2.045 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.8821 | 2.8821 | 2.8821 | 0.0 | 0.22 Other | | 0.3603 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12831 ave 12831 max 12831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.22134e+06 ave 1.22134e+06 max 1.22134e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1221341 Ave neighs/atom = 610.67 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.830544715223, Press = -2.50660689887266 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 250.23498 -2150.812 0 -2086.1536 -38.271603 83625.159 11000 256.49884 -2148.332 0 -2082.055 104.14573 83524.469 Loop time of 1331.57 on 1 procs for 1000 steps with 2000 atoms Performance: 0.065 ns/day, 369.881 hours/ns, 0.751 timesteps/s 23.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1314.2 | 1314.2 | 1314.2 | 0.0 | 98.70 Neigh | 11.912 | 11.912 | 11.912 | 0.0 | 0.89 Comm | 2.4391 | 2.4391 | 2.4391 | 0.0 | 0.18 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.5962 | 2.5962 | 2.5962 | 0.0 | 0.19 Other | | 0.4285 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12809 ave 12809 max 12809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.21856e+06 ave 1.21856e+06 max 1.21856e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1218560 Ave neighs/atom = 609.28 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.985516723393, Press = -1.62241675219316 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 256.49884 -2148.332 0 -2082.055 104.14573 83524.469 12000 255.15804 -2148.0829 0 -2082.1523 25.371743 83640.068 Loop time of 1357.51 on 1 procs for 1000 steps with 2000 atoms Performance: 0.064 ns/day, 377.087 hours/ns, 0.737 timesteps/s 23.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1317.4 | 1317.4 | 1317.4 | 0.0 | 97.05 Neigh | 13.649 | 13.649 | 13.649 | 0.0 | 1.01 Comm | 3.6757 | 3.6757 | 3.6757 | 0.0 | 0.27 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 21.73 | 21.73 | 21.73 | 0.0 | 1.60 Other | | 1.046 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12803 ave 12803 max 12803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.21878e+06 ave 1.21878e+06 max 1.21878e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1218785 Ave neighs/atom = 609.393 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 253.115138853492, Press = 1.97584832581621 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 255.15804 -2148.0829 0 -2082.1523 25.371743 83640.068 13000 258.12379 -2149.6605 0 -2082.9636 -337.47509 84160.998 Loop time of 1258.44 on 1 procs for 1000 steps with 2000 atoms Performance: 0.069 ns/day, 349.567 hours/ns, 0.795 timesteps/s 25.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1241.8 | 1241.8 | 1241.8 | 0.0 | 98.68 Neigh | 12.4 | 12.4 | 12.4 | 0.0 | 0.99 Comm | 1.2728 | 1.2728 | 1.2728 | 0.0 | 0.10 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 2.3729 | 2.3729 | 2.3729 | 0.0 | 0.19 Other | | 0.5745 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12831 ave 12831 max 12831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.21771e+06 ave 1.21771e+06 max 1.21771e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1217707 Ave neighs/atom = 608.854 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 253.019229931157, Press = 0.563724458812892 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 258.12379 -2149.6605 0 -2082.9636 -337.47509 84160.998 14000 250.04608 -2149.2417 0 -2084.632 -33.730476 83660.969 Loop time of 1211.99 on 1 procs for 1000 steps with 2000 atoms Performance: 0.071 ns/day, 336.665 hours/ns, 0.825 timesteps/s 25.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1193.9 | 1193.9 | 1193.9 | 0.0 | 98.51 Neigh | 12.499 | 12.499 | 12.499 | 0.0 | 1.03 Comm | 1.2251 | 1.2251 | 1.2251 | 0.0 | 0.10 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 3.8287 | 3.8287 | 3.8287 | 0.0 | 0.32 Other | | 0.5005 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12803 ave 12803 max 12803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.21812e+06 ave 1.21812e+06 max 1.21812e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1218121 Ave neighs/atom = 609.061 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 253.041457539493, Press = -1.85464189733391 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 250.04608 -2149.2417 0 -2084.632 -33.730476 83660.969 15000 256.08823 -2148.4655 0 -2082.2946 46.298 83606.137 Loop time of 1183.32 on 1 procs for 1000 steps with 2000 atoms Performance: 0.073 ns/day, 328.701 hours/ns, 0.845 timesteps/s 26.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1166.8 | 1166.8 | 1166.8 | 0.0 | 98.61 Neigh | 11.209 | 11.209 | 11.209 | 0.0 | 0.95 Comm | 1.8102 | 1.8102 | 1.8102 | 0.0 | 0.15 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.5409 | 2.5409 | 2.5409 | 0.0 | 0.21 Other | | 0.9132 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12771 ave 12771 max 12771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.21819e+06 ave 1.21819e+06 max 1.21819e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1218191 Ave neighs/atom = 609.096 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 253.02927449578, Press = -0.477104849419441 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 256.08823 -2148.4655 0 -2082.2946 46.298 83606.137 16000 253.02053 -2151.0756 0 -2085.6974 41.449023 83515.977 Loop time of 1180.81 on 1 procs for 1000 steps with 2000 atoms Performance: 0.073 ns/day, 328.001 hours/ns, 0.847 timesteps/s 26.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1164.8 | 1164.8 | 1164.8 | 0.0 | 98.65 Neigh | 11.456 | 11.456 | 11.456 | 0.0 | 0.97 Comm | 1.3134 | 1.3134 | 1.3134 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.6243 | 2.6243 | 2.6243 | 0.0 | 0.22 Other | | 0.5748 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12815 ave 12815 max 12815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.22345e+06 ave 1.22345e+06 max 1.22345e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1223447 Ave neighs/atom = 611.723 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.976469463614, Press = 0.552434863462383 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 253.02053 -2151.0756 0 -2085.6974 41.449023 83515.977 17000 254.98552 -2145.5374 0 -2079.6515 -226.79737 84088.367 Loop time of 1174.38 on 1 procs for 1000 steps with 2000 atoms Performance: 0.074 ns/day, 326.218 hours/ns, 0.852 timesteps/s 26.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1160 | 1160 | 1160 | 0.0 | 98.78 Neigh | 11.007 | 11.007 | 11.007 | 0.0 | 0.94 Comm | 1.1859 | 1.1859 | 1.1859 | 0.0 | 0.10 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.6911 | 1.6911 | 1.6911 | 0.0 | 0.14 Other | | 0.4805 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12771 ave 12771 max 12771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.21214e+06 ave 1.21214e+06 max 1.21214e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1212144 Ave neighs/atom = 606.072 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 253.028239818519, Press = -0.719916194222804 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 254.98552 -2145.5374 0 -2079.6515 -226.79737 84088.367 18000 251.88935 -2148.7515 0 -2083.6656 57.596646 83572.01 Loop time of 1092.12 on 1 procs for 1000 steps with 2000 atoms Performance: 0.079 ns/day, 303.368 hours/ns, 0.916 timesteps/s 28.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1078.2 | 1078.2 | 1078.2 | 0.0 | 98.72 Neigh | 10.001 | 10.001 | 10.001 | 0.0 | 0.92 Comm | 1.1517 | 1.1517 | 1.1517 | 0.0 | 0.11 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.2978 | 2.2978 | 2.2978 | 0.0 | 0.21 Other | | 0.4854 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12791 ave 12791 max 12791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.21396e+06 ave 1.21396e+06 max 1.21396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1213962 Ave neighs/atom = 606.981 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 253.143915551532, Press = -2.28011480210098 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 251.88935 -2148.7515 0 -2083.6656 57.596646 83572.01 19000 252.9002 -2150.4208 0 -2085.0736 221.96638 83282.42 Loop time of 1023.51 on 1 procs for 1000 steps with 2000 atoms Performance: 0.084 ns/day, 284.310 hours/ns, 0.977 timesteps/s 30.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1009.3 | 1009.3 | 1009.3 | 0.0 | 98.61 Neigh | 10.669 | 10.669 | 10.669 | 0.0 | 1.04 Comm | 1.6087 | 1.6087 | 1.6087 | 0.0 | 0.16 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.4128 | 1.4128 | 1.4128 | 0.0 | 0.14 Other | | 0.5059 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12823 ave 12823 max 12823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.22585e+0ave 1.2095e+06 max 1.2095e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209501 Ave neighs/atom = 604.75 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 293.121264569375, Press = -0.752251698587896 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 292.64589 -2137.958 0 -2062.341 40.453726 84080.258 20000 285.03792 -2137.8518 0 -2064.2006 152.0563 83847.802 Loop time of 935.875 on 1 procs for 1000 steps with 2000 atoms Performance: 0.092 ns/day, 259.965 hours/ns, 1.069 timesteps/s 32.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 922.04 | 922.04 | 922.04 | 0.0 | 98.52 Neigh | 10.58 | 10.58 | 10.58 | 0.0 | 1.13 Comm | 1.3684 | 1.3684 | 1.3684 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.4838 | 1.4838 | 1.4838 | 0.0 | 0.16 Other | | 0.404 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12799 ave 12799 max 12799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.21342e+06 ave 1.21342e+06 max 1.21342e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1213420 Ave neighs/atom = 606.71 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 293.071686993055, Press = -0.92030724654518 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 285.03792 -2137.8518 0 -2064.2006 152.0563 83847.802 21000 298.59323 -2136.8911 0 -2059.7373 41.827706 84108.759 Loop time of 919.287 on 1 procs for 1000 steps with 2000 atoms Performance: 0.094 ns/day, 255.358 hours/ns, 1.088 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 905.58 | 905.58 | 905.58 | 0.0 | 98.51 Neigh | 10.143 | 10.143 | 10.143 | 0.0 | 1.10 Comm | 1.324 | 1.324 | 1.324 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.6804 | 1.6804 | 1.6804 | 0.0 | 0.18 Other | | 0.5594 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12735 ave 12735 max 12735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.2072e+06 ave 1.2072e+06 max 1.2072e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207196 Ave neighs/atom = 603.598 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 293.093418319255, Press = -0.662152938854782 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 298.59323 -2136.8911 0 -2059.7373 41.827706 84108.759 22000 293.50178 -2137.4128 0 -2061.5745 -73.851983 84253.311 Loop time of 918.787 on 1 procs for 1000 steps with 2000 atoms Performance: 0.094 ns/day, 255.219 hours/ns, 1.088 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 905.26 | 905.26 | 905.26 | 0.0 | 98.53 Neigh | 9.7643 | 9.7643 | 9.7643 | 0.0 | 1.06 Comm | 1.1873 | 1.1873 | 1.1873 | 0.0 | 0.13 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.8532 | 1.8532 | 1.8532 | 0.0 | 0.20 Other | | 0.723 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12791 ave 12791 max 12791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.20792e+06 ave 1.20792e+06 max 1.20792e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207921 Ave neighs/atom = 603.961 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 293.071628053596, Press = -0.381029006083827 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 293.50178 -2137.4128 0 -2061.5745 -73.851983 84253.311 23000 289.61992 -2137.8629 0 -2063.0277 13.786229 84074.744 Loop time of 908.952 on 1 procs for 1000 steps with 2000 atoms Performance: 0.095 ns/day, 252.487 hours/ns, 1.100 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 895.26 | 895.26 | 895.26 | 0.0 | 98.49 Neigh | 9.4385 | 9.4385 | 9.4385 | 0.0 | 1.04 Comm | 1.7727 | 1.7727 | 1.7727 | 0.0 | 0.20 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.1438 | 2.1438 | 2.1438 | 0.0 | 0.24 Other | | 0.3397 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12747 ave 12747 max 12747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.20671e+06 ave 1.20671e+06 max 1.20671e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206709 Ave neighs/atom = 603.355 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 292.987101355215, Press = -0.535115866635705 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 289.61992 -2137.8629 0 -2063.0277 13.786229 84074.744 24000 288.84651 -2136.2915 0 -2061.6561 -47.932853 84216.563 Loop time of 888.161 on 1 procs for 1000 steps with 2000 atoms Performance: 0.097 ns/day, 246.711 hours/ns, 1.126 timesteps/s 34.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 876.24 | 876.24 | 876.24 | 0.0 | 98.66 Neigh | 8.9354 | 8.9354 | 8.9354 | 0.0 | 1.01 Comm | 1.098 | 1.098 | 1.098 | 0.0 | 0.12 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.5165 | 1.5165 | 1.5165 | 0.0 | 0.17 Other | | 0.3674 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12739 ave 12739 max 12739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.20881e+06 ave 1.20881e+06 max 1.20881e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208809 Ave neighs/atom = 604.404 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 292.911155545575, Press = -0.00674933996291137 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 288.84651 -2136.2915 0 -2061.6561 -47.932853 84216.563 25000 296.79828 -2137.025 0 -2060.335 -77.763034 84270.44 Loop time of 853.788 on 1 procs for 1000 steps with 2000 atoms Performance: 0.101 ns/day, 237.163 hours/ns, 1.171 timesteps/s 35.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 840.8 | 840.8 | 840.8 | 0.0 | 98.48 Neigh | 9.4462 | 9.4462 | 9.4462 | 0.0 | 1.11 Comm | 1.53 | 1.53 | 1.53 | 0.0 | 0.18 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.4187 | 1.4187 | 1.4187 | 0.0 | 0.17 Other | | 0.5968 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12753 ave 12753 max 12753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.20663e+06 ave 1.20663e+06 max 1.20663e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206630 Ave neighs/atom = 603.315 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 292.87193720616, Press = -0.166992094811226 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 296.79828 -2137.025 0 -2060.335 -77.763034 84270.44 26000 294.60766 -2139.2151 0 -2063.0911 42.867577 84029.188 Loop time of 778.558 on 1 procs for 1000 steps with 2000 atoms Performance: 0.111 ns/day, 216.266 hours/ns, 1.284 timesteps/s 39.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 766.73 | 766.73 | 766.73 | 0.0 | 98.48 Neigh | 8.3419 | 8.3419 | 8.3419 | 0.0 | 1.07 Comm | 1.0825 | 1.0825 | 1.0825 | 0.0 | 0.14 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.6602 | 1.6602 | 1.6602 | 0.0 | 0.21 Other | | 0.7426 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12771 ave 12771 max 12771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.20727e+06 ave 1.20727e+06 max 1.20727e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207274 Ave neighs/atom = 603.637 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 292.974370478523, Press = -0.69667794444784 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 294.60766 -2139.2151 0 -2063.0911 42.867577 84029.188 27000 284.06738 -2138.8886 0 -2065.4881 16.373076 84010.23 Loop time of 735.146 on 1 procs for 1000 steps with 2000 atoms Performance: 0.118 ns/day, 204.207 hours/ns, 1.360 timesteps/s 41.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 724.37 | 724.37 | 724.37 | 0.0 | 98.53 Neigh | 7.9904 | 7.9904 | 7.9904 | 0.0 | 1.09 Comm | 1.037 | 1.037 | 1.037 | 0.0 | 0.14 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 1.1459 | 1.1459 | 1.1459 | 0.0 | 0.16 Other | | 0.5996 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12723 ave 12723 max 12723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.20748e+06 ave 1.20748e+06 max 1.20748e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207477 Ave neighs/atom = 603.739 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 292.950712929557, Press = -0.85850814949142 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 284.06738 -2138.8886 0 -2065.4881 16.373076 84010.23 28000 296.46537 -2139.1124 0 -2062.5084 166.83302 83850.512 Loop time of 688.213 on 1 procs for 1000 steps with 2000 atoms Performance: 0.126 ns/day, 191.170 hours/ns, 1.453 timesteps/s 44.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 676.12 | 676.12 | 676.12 | 0.0 | 98.24 Neigh | 7.7739 | 7.7739 | 7.7739 | 0.0 | 1.13 Comm | 0.98099 | 0.98099 | 0.98099 | 0.0 | 0.14 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.2791 | 1.2791 | 1.2791 | 0.0 | 0.19 Other | | 2.057 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12777 ave 12777 max 12777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.21446e+06 ave 1.21446e+06 max 1.21446e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1214460 Ave neighs/atom = 607.23 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 292.971282857825, Press = -0.889696395776999 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 296.46537 -2139.1124 0 -2062.5084 166.83302 83850.512 29000 296.45501 -2136.8993 0 -2060.298 243.52261 83789.692 Loop time of 853.606 on 1 procs for 1000 steps with 2000 atoms Performance: 0.101 ns/day, 237.113 hours/ns, 1.172 timesteps/s 35.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 840.48 | 840.48 | 840.48 | 0.0 | 98.46 Neigh | 9.6059 | 9.6059 | 9.6059 | 0.0 | 1.13 Comm | 1.315 | 1.315 | 1.315 | 0.0 | 0.15 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 2.0758 | 2.0758 | 2.0758 | 0.0 | 0.24 Other | | 0.134 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12755 ave 12755 max 12755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.2112e+06 ave 1.2112e+06 max 1.2112e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1211195 Ave neighs/atom = 605.597 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 292.950681737412, Press = -0.748064676694415 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 296.45501 -2136.8993 0 -2060.298 243.52261 83789.692 30000 290.74964 -2135.7918 0 -2060.6647 176.6504 83899.271 Loop time of 887.056 on 1 procs for 1000 steps with 2000 atoms Performance: 0.097 ns/day, 246.405 hours/ns, 1.127 timesteps/s 34.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 873.94 | 873.94 | 873.94 | 0.0 | 98.52 Neigh | 10.238 | 10.238 | 10.238 | 0.0 | 1.15 Comm | 1.1126 | 1.1126 | 1.1126 | 0.0 | 0.13 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.4009 | 1.4009 | 1.4009 | 0.0 | 0.16 Other | | 0.3607 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12787 ave 12787 max 12787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.214e+06 ave 1.214e+06 max 1.214e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1214004 Ave neighs/atom = 607.002 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 292.935664702545, Press = 0.169400526877451 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 290.74964 -2135.7918 0 -2060.6647 176.6504 83899.271 31000 300.84824 -2138.1688 0 -2060.4323 -54.265343 84226.711 Loop time of 1020.96 on 1 procs for 1000 steps with 2000 atoms Performance: 0.085 ns/day, 283.599 hours/ns, 0.979 timesteps/s 29.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1006.3 | 1006.3 | 1006.3 | 0.0 | 98.56 Neigh | 10.866 | 10.866 | 10.866 | 0.0 | 1.06 Comm | 0.69399 | 0.69399 | 0.69399 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.2959 | 2.2959 | 2.2959 | 0.0 | 0.22 Other | | 0.831 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12791 ave 12791 max 12791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.211e+06 ave 1.211e+06 max 1.211e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1210998 Ave neighs/atom = 605.499 Neighbor list builds = 12 Dangerous builds = 0 84133.8085149912 ALL DONE Total wall time: 9:29:31