LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.85532 2.85532 2.85532 Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000348091 secs Initial system volume: 23279.1161097207 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8158.7872 -8158.7872 -8244.8702 -8244.8702 333.15 333.15 23279.116 23279.116 3949.6836 3949.6836 1000 -8066.9646 -8066.9646 -8147.5701 -8147.5701 311.95137 311.95137 23388.021 23388.021 -138.72209 -138.72209 Loop time of 23.437 on 1 procs for 1000 steps with 2000 atoms Performance: 3.686 ns/day, 6.510 hours/ns, 42.668 timesteps/s 26.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.816 | 22.816 | 22.816 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22796 | 0.22796 | 0.22796 | 0.0 | 0.97 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.37896 | 0.37896 | 0.37896 | 0.0 | 1.62 Other | | 0.01383 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8066.9646 -8066.9646 -8147.5701 -8147.5701 311.95137 311.95137 23388.021 23388.021 -138.72209 -138.72209 2000 -8067.406 -8067.406 -8151.8256 -8151.8256 326.71267 326.71267 23373.826 23373.826 1005.7786 1005.7786 Loop time of 23.8234 on 1 procs for 1000 steps with 2000 atoms Performance: 3.627 ns/day, 6.618 hours/ns, 41.976 timesteps/s 27.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.373 | 23.373 | 23.373 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067348 | 0.067348 | 0.067348 | 0.0 | 0.28 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.339 | 0.339 | 0.339 | 0.0 | 1.42 Other | | 0.04413 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419 ave 5419 max 5419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278974 ave 278974 max 278974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278974 Ave neighs/atom = 139.487 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8067.406 -8067.406 -8151.8256 -8151.8256 326.71267 326.71267 23373.826 23373.826 1005.7786 1005.7786 3000 -8067.6418 -8067.6418 -8151.4449 -8151.4449 324.3265 324.3265 23397.429 23397.429 -898.51408 -898.51408 Loop time of 23.6733 on 1 procs for 1000 steps with 2000 atoms Performance: 3.650 ns/day, 6.576 hours/ns, 42.242 timesteps/s 27.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.133 | 23.133 | 23.133 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17714 | 0.17714 | 0.17714 | 0.0 | 0.75 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34789 | 0.34789 | 0.34789 | 0.0 | 1.47 Other | | 0.01478 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278138 ave 278138 max 278138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278138 Ave neighs/atom = 139.069 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8067.6418 -8067.6418 -8151.4449 -8151.4449 324.3265 324.3265 23397.429 23397.429 -898.51408 -898.51408 4000 -8066.5247 -8066.5247 -8154.0573 -8154.0573 338.76001 338.76001 23352.225 23352.225 2803.5237 2803.5237 Loop time of 23.3329 on 1 procs for 1000 steps with 2000 atoms Performance: 3.703 ns/day, 6.481 hours/ns, 42.858 timesteps/s 27.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.873 | 22.873 | 22.873 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14796 | 0.14796 | 0.14796 | 0.0 | 0.63 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.2683 | 0.2683 | 0.2683 | 0.0 | 1.15 Other | | 0.04384 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278210 ave 278210 max 278210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278210 Ave neighs/atom = 139.105 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8066.5247 -8066.5247 -8154.0573 -8154.0573 338.76001 338.76001 23352.225 23352.225 2803.5237 2803.5237 5000 -8068.1393 -8068.1393 -8155.4632 -8155.4632 337.95223 337.95223 23435.806 23435.806 -3212.1205 -3212.1205 Loop time of 22.2354 on 1 procs for 1000 steps with 2000 atoms Performance: 3.886 ns/day, 6.176 hours/ns, 44.973 timesteps/s 29.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.816 | 21.816 | 21.816 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1277 | 0.1277 | 0.1277 | 0.0 | 0.57 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.23698 | 0.23698 | 0.23698 | 0.0 | 1.07 Other | | 0.0544 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278390 ave 278390 max 278390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278390 Ave neighs/atom = 139.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.563131970498, Press = -122.379388963097 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8068.1393 -8068.1393 -8155.4632 -8155.4632 337.95223 337.95223 23435.806 23435.806 -3212.1205 -3212.1205 6000 -8065.912 -8065.912 -8152.29 -8152.29 334.29179 334.29179 23333.255 23333.255 3413.3052 3413.3052 Loop time of 23.5438 on 1 procs for 1000 steps with 2000 atoms Performance: 3.670 ns/day, 6.540 hours/ns, 42.474 timesteps/s 27.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.061 | 23.061 | 23.061 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11657 | 0.11657 | 0.11657 | 0.0 | 0.50 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.32241 | 0.32241 | 0.32241 | 0.0 | 1.37 Other | | 0.04419 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277062 ave 277062 max 277062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277062 Ave neighs/atom = 138.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.358239076938, Press = -16.4334054160244 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8065.912 -8065.912 -8152.29 -8152.29 334.29179 334.29179 23333.255 23333.255 3413.3052 3413.3052 7000 -8064.0742 -8064.0742 -8147.9904 -8147.9904 324.76449 324.76449 23412.496 23412.496 -1423.3399 -1423.3399 Loop time of 24.2221 on 1 procs for 1000 steps with 2000 atoms Performance: 3.567 ns/day, 6.728 hours/ns, 41.285 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.422 | 23.422 | 23.422 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21005 | 0.21005 | 0.21005 | 0.0 | 0.87 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.5441 | 0.5441 | 0.5441 | 0.0 | 2.25 Other | | 0.04564 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279148 ave 279148 max 279148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279148 Ave neighs/atom = 139.574 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.39885414634, Press = 6.35554218370662 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8064.0742 -8064.0742 -8147.9904 -8147.9904 324.76449 324.76449 23412.496 23412.496 -1423.3399 -1423.3399 8000 -8068.6485 -8068.6485 -8152.047 -8152.047 322.7609 322.7609 23382.01 23382.01 172.51458 172.51458 Loop time of 23.6409 on 1 procs for 1000 steps with 2000 atoms Performance: 3.655 ns/day, 6.567 hours/ns, 42.300 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.073 | 23.073 | 23.073 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17867 | 0.17867 | 0.17867 | 0.0 | 0.76 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.35505 | 0.35505 | 0.35505 | 0.0 | 1.50 Other | | 0.03454 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277930 ave 277930 max 277930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277930 Ave neighs/atom = 138.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.381578089578, Press = 2.91509633588534 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8068.6485 -8068.6485 -8152.047 -8152.047 322.7609 322.7609 23382.01 23382.01 172.51458 172.51458 9000 -8061.8305 -8061.8305 -8149.3242 -8149.3242 338.6093 338.6093 23409.794 23409.794 -945.35336 -945.35336 Loop time of 24.5101 on 1 procs for 1000 steps with 2000 atoms Performance: 3.525 ns/day, 6.808 hours/ns, 40.799 timesteps/s 27.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.973 | 23.973 | 23.973 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14831 | 0.14831 | 0.14831 | 0.0 | 0.61 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.35417 | 0.35417 | 0.35417 | 0.0 | 1.45 Other | | 0.03471 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278398 ave 278398 max 278398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278398 Ave neighs/atom = 139.199 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.839557580917, Press = 0.0960758961706994 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8061.8305 -8061.8305 -8149.3242 -8149.3242 338.6093 338.6093 23409.794 23409.794 -945.35336 -945.35336 10000 -8069.0222 -8069.0222 -8153.7929 -8153.7929 328.07136 328.07136 23370.91 23370.91 833.29881 833.29881 Loop time of 22.4645 on 1 procs for 1000 steps with 2000 atoms Performance: 3.846 ns/day, 6.240 hours/ns, 44.515 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.93 | 21.93 | 21.93 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18895 | 0.18895 | 0.18895 | 0.0 | 0.84 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.33133 | 0.33133 | 0.33133 | 0.0 | 1.47 Other | | 0.01467 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277796 ave 277796 max 277796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277796 Ave neighs/atom = 138.898 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.023327708374, Press = -0.925202090701491 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8069.0222 -8069.0222 -8153.7929 -8153.7929 328.07136 328.07136 23370.91 23370.91 833.29881 833.29881 11000 -8067.289 -8067.289 -8150.8598 -8150.8598 323.42732 323.42732 23432.61 23432.61 -2774.9529 -2774.9529 Loop time of 21.7187 on 1 procs for 1000 steps with 2000 atoms Performance: 3.978 ns/day, 6.033 hours/ns, 46.043 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.221 | 21.221 | 21.221 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10812 | 0.10812 | 0.10812 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.31474 | 0.31474 | 0.31474 | 0.0 | 1.45 Other | | 0.0745 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277996 ave 277996 max 277996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277996 Ave neighs/atom = 138.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.83224950256, Press = 4.00455935526068 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8067.289 -8067.289 -8150.8598 -8150.8598 323.42732 323.42732 23432.61 23432.61 -2774.9529 -2774.9529 12000 -8070.681 -8070.681 -8157.3819 -8157.3819 335.54149 335.54149 23353.505 23353.505 1893.9116 1893.9116 Loop time of 21.3266 on 1 procs for 1000 steps with 2000 atoms Performance: 4.051 ns/day, 5.924 hours/ns, 46.890 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.749 | 20.749 | 20.749 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27794 | 0.27794 | 0.27794 | 0.0 | 1.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22405 | 0.22405 | 0.22405 | 0.0 | 1.05 Other | | 0.07546 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277900 ave 277900 max 277900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277900 Ave neighs/atom = 138.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.290137648472, Press = 0.346235014439888 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8070.681 -8070.681 -8157.3819 -8157.3819 335.54149 335.54149 23353.505 23353.505 1893.9116 1893.9116 13000 -8066.7267 -8066.7267 -8153.1562 -8153.1562 334.49107 334.49107 23421.652 23421.652 -2156.2969 -2156.2969 Loop time of 21.5638 on 1 procs for 1000 steps with 2000 atoms Performance: 4.007 ns/day, 5.990 hours/ns, 46.374 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.009 | 21.009 | 21.009 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11813 | 0.11813 | 0.11813 | 0.0 | 0.55 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.37215 | 0.37215 | 0.37215 | 0.0 | 1.73 Other | | 0.06452 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277730 ave 277730 max 277730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277730 Ave neighs/atom = 138.865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.182390070904, Press = 3.11332399026088 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8066.7267 -8066.7267 -8153.1562 -8153.1562 334.49107 334.49107 23421.652 23421.652 -2156.2969 -2156.2969 14000 -8070.5278 -8070.5278 -8155.8324 -8155.8324 330.13773 330.13773 23340.278 23340.278 2694.653 2694.653 Loop time of 21.3936 on 1 procs for 1000 steps with 2000 atoms Performance: 4.039 ns/day, 5.943 hours/ns, 46.743 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.059 | 21.059 | 21.059 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12768 | 0.12768 | 0.12768 | 0.0 | 0.60 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.14275 | 0.14275 | 0.14275 | 0.0 | 0.67 Other | | 0.06413 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277708 ave 277708 max 277708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277708 Ave neighs/atom = 138.854 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.899248692738, Press = 0.989654099597374 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8070.5278 -8070.5278 -8155.8324 -8155.8324 330.13773 330.13773 23340.278 23340.278 2694.653 2694.653 15000 -8066.7478 -8066.7478 -8151.2611 -8151.2611 327.07523 327.07523 23427.646 23427.646 -2827.7543 -2827.7543 Loop time of 20.6864 on 1 procs for 1000 steps with 2000 atoms Performance: 4.177 ns/day, 5.746 hours/ns, 48.341 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.248 | 20.248 | 20.248 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15784 | 0.15784 | 0.15784 | 0.0 | 0.76 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26363 | 0.26363 | 0.26363 | 0.0 | 1.27 Other | | 0.01686 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278170 ave 278170 max 278170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278170 Ave neighs/atom = 139.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.773662970965, Press = 2.74841909576337 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8066.7478 -8066.7478 -8151.2611 -8151.2611 327.07523 327.07523 23427.646 23427.646 -2827.7543 -2827.7543 16000 -8070.4693 -8070.4693 -8155.1433 -8155.1433 327.69702 327.69702 23339.111 23339.111 3311.5944 3311.5944 Loop time of 20.5061 on 1 procs for 1000 steps with 2000 atoms Performance: 4.213 ns/day, 5.696 hours/ns, 48.766 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.111 | 20.111 | 20.111 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077715 | 0.077715 | 0.077715 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24338 | 0.24338 | 0.24338 | 0.0 | 1.19 Other | | 0.07434 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277808 ave 277808 max 277808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277808 Ave neighs/atom = 138.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.596470889198, Press = -3.1429889131338 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8070.4693 -8070.4693 -8155.1433 -8155.1433 327.69702 327.69702 23339.111 23339.111 3311.5944 3311.5944 17000 -8067.6533 -8067.6533 -8153.6632 -8153.6632 332.86712 332.86712 23410.093 23410.093 -1405.8301 -1405.8301 Loop time of 19.0362 on 1 procs for 1000 steps with 2000 atoms Performance: 4.539 ns/day, 5.288 hours/ns, 52.532 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.671 | 18.671 | 18.671 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05751 | 0.05751 | 0.05751 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29375 | 0.29375 | 0.29375 | 0.0 | 1.54 Other | | 0.0142 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278578 ave 278578 max 278578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278578 Ave neighs/atom = 139.289 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.775856958394, Press = 5.02610241728431 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8067.6533 -8067.6533 -8153.6632 -8153.6632 332.86712 332.86712 23410.093 23410.093 -1405.8301 -1405.8301 18000 -8067.1879 -8067.1879 -8152.4863 -8152.4863 330.11368 330.11368 23364.183 23364.183 1612.6207 1612.6207 Loop time of 18.988 on 1 procs for 1000 steps with 2000 atoms Performance: 4.550 ns/day, 5.274 hours/ns, 52.665 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.554 | 18.554 | 18.554 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079428 | 0.079428 | 0.079428 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23154 | 0.23154 | 0.23154 | 0.0 | 1.22 Other | | 0.1227 | | | 0.65 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277544 ave 277544 max 277544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277544 Ave neighs/atom = 138.772 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.885641320938, Press = -0.847749903120894 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8067.1879 -8067.1879 -8152.4863 -8152.4863 330.11368 330.11368 23364.183 23364.183 1612.6207 1612.6207 19000 -8066.78 -8066.78 -8151.5876 -8151.5876 328.21412 328.21412 23403.395 23403.395 -1071.5975 -1071.5975 Loop time of 20.8029 on 1 procs for 1000 steps with 2000 atoms Performance: 4.153 ns/day, 5.779 hours/ns, 48.070 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.178 | 20.178 | 20.178 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22141 | 0.22141 | 0.22141 | 0.0 | 1.06 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35808 | 0.35808 | 0.35808 | 0.0 | 1.72 Other | | 0.04539 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278054 ave 278054 max 278054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278054 Ave neighs/atom = 139.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.846209213741, Press = 1.99899555575496 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8066.78 -8066.78 -8151.5876 -8151.5876 328.21412 328.21412 23403.395 23403.395 -1071.5975 -1071.5975 20000 -8070.7772 -8070.7772 -8155.4622 -8155.4622 327.73995 327.73995 23366.275 23366.275 1193.691 1193.691 Loop time of 20.1083 on 1 procs for 1000 steps with 2000 atoms Performance: 4.297 ns/day, 5.586 hours/ns, 49.731 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.515 | 19.515 | 19.515 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18065 | 0.18065 | 0.18065 | 0.0 | 0.90 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.37744 | 0.37744 | 0.37744 | 0.0 | 1.88 Other | | 0.03475 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277908 ave 277908 max 277908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277908 Ave neighs/atom = 138.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.7750479749, Press = -0.481349636417936 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8070.7772 -8070.7772 -8155.4622 -8155.4622 327.73995 327.73995 23366.275 23366.275 1193.691 1193.691 21000 -8066.8257 -8066.8257 -8153.3809 -8153.3809 334.97752 334.97752 23421.106 23421.106 -2082.4653 -2082.4653 Loop time of 19.6703 on 1 procs for 1000 steps with 2000 atoms Performance: 4.392 ns/day, 5.464 hours/ns, 50.838 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.357 | 19.357 | 19.357 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062224 | 0.062224 | 0.062224 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23606 | 0.23606 | 0.23606 | 0.0 | 1.20 Other | | 0.01488 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277954 ave 277954 max 277954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277954 Ave neighs/atom = 138.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.620414212998, Press = 2.23126141922721 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8066.8257 -8066.8257 -8153.3809 -8153.3809 334.97752 334.97752 23421.106 23421.106 -2082.4653 -2082.4653 22000 -8070.423 -8070.423 -8152.7636 -8152.7636 318.66658 318.66658 23331.198 23331.198 3804.6126 3804.6126 Loop time of 17.3377 on 1 procs for 1000 steps with 2000 atoms Performance: 4.983 ns/day, 4.816 hours/ns, 57.678 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.95 | 16.95 | 16.95 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079267 | 0.079267 | 0.079267 | 0.0 | 0.46 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.29431 | 0.29431 | 0.29431 | 0.0 | 1.70 Other | | 0.01408 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277554 ave 277554 max 277554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277554 Ave neighs/atom = 138.777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.573594379102, Press = -2.3823390020138 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8070.423 -8070.423 -8152.7636 -8152.7636 318.66658 318.66658 23331.198 23331.198 3804.6126 3804.6126 23000 -8061.4578 -8061.4578 -8150.4552 -8150.4552 344.42928 344.42928 23437.588 23437.588 -2836.4598 -2836.4598 Loop time of 17.3454 on 1 procs for 1000 steps with 2000 atoms Performance: 4.981 ns/day, 4.818 hours/ns, 57.652 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.976 | 16.976 | 16.976 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099416 | 0.099416 | 0.099416 | 0.0 | 0.57 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.21571 | 0.21571 | 0.21571 | 0.0 | 1.24 Other | | 0.05445 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278612 ave 278612 max 278612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278612 Ave neighs/atom = 139.306 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.703129745073, Press = 1.7653280614047 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8061.4578 -8061.4578 -8150.4552 -8150.4552 344.42928 344.42928 23437.588 23437.588 -2836.4598 -2836.4598 24000 -8067.8275 -8067.8275 -8153.9318 -8153.9318 333.23274 333.23274 23358.137 23358.137 2137.0125 2137.0125 Loop time of 18.3638 on 1 procs for 1000 steps with 2000 atoms Performance: 4.705 ns/day, 5.101 hours/ns, 54.455 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.025 | 18.025 | 18.025 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082345 | 0.082345 | 0.082345 | 0.0 | 0.45 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22146 | 0.22146 | 0.22146 | 0.0 | 1.21 Other | | 0.03491 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277592 ave 277592 max 277592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277592 Ave neighs/atom = 138.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.842317251828, Press = 0.158552255543147 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8067.8275 -8067.8275 -8153.9318 -8153.9318 333.23274 333.23274 23358.137 23358.137 2137.0125 2137.0125 25000 -8066.4762 -8066.4762 -8155.7154 -8155.7154 345.36519 345.36519 23405.046 23405.046 -1076.2518 -1076.2518 Loop time of 17.3935 on 1 procs for 1000 steps with 2000 atoms Performance: 4.967 ns/day, 4.832 hours/ns, 57.493 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.997 | 16.997 | 16.997 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088246 | 0.088246 | 0.088246 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25391 | 0.25391 | 0.25391 | 0.0 | 1.46 Other | | 0.05475 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278374 ave 278374 max 278374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278374 Ave neighs/atom = 139.187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.844734517742, Press = 2.17552047799384 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8066.4762 -8066.4762 -8155.7154 -8155.7154 345.36519 345.36519 23405.046 23405.046 -1076.2518 -1076.2518 26000 -8069.5135 -8069.5135 -8155.5043 -8155.5043 332.79321 332.79321 23386.648 23386.648 -138.51553 -138.51553 Loop time of 18.5912 on 1 procs for 1000 steps with 2000 atoms Performance: 4.647 ns/day, 5.164 hours/ns, 53.789 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.025 | 18.025 | 18.025 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14071 | 0.14071 | 0.14071 | 0.0 | 0.76 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.41171 | 0.41171 | 0.41171 | 0.0 | 2.21 Other | | 0.01386 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277602 ave 277602 max 277602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277602 Ave neighs/atom = 138.801 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.818176000126, Press = -0.634799198003051 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8069.5135 -8069.5135 -8155.5043 -8155.5043 332.79321 332.79321 23386.648 23386.648 -138.51553 -138.51553 27000 -8065.0508 -8065.0508 -8150.9453 -8150.9453 332.42051 332.42051 23406.835 23406.835 -975.37548 -975.37548 Loop time of 20.8707 on 1 procs for 1000 steps with 2000 atoms Performance: 4.140 ns/day, 5.797 hours/ns, 47.914 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.306 | 20.306 | 20.306 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.107 | 0.107 | 0.107 | 0.0 | 0.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.41367 | 0.41367 | 0.41367 | 0.0 | 1.98 Other | | 0.04403 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277754 ave 277754 max 277754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277754 Ave neighs/atom = 138.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.839330401841, Press = 0.564810485911629 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8065.0508 -8065.0508 -8150.9453 -8150.9453 332.42051 332.42051 23406.835 23406.835 -975.37548 -975.37548 28000 -8067.3357 -8067.3357 -8154.4793 -8154.4793 337.2545 337.2545 23366.841 23366.841 1448.7901 1448.7901 Loop time of 20.8847 on 1 procs for 1000 steps with 2000 atoms Performance: 4.137 ns/day, 5.801 hours/ns, 47.882 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.48 | 20.48 | 20.48 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097747 | 0.097747 | 0.097747 | 0.0 | 0.47 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.27326 | 0.27326 | 0.27326 | 0.0 | 1.31 Other | | 0.03389 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277898 ave 277898 max 277898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277898 Ave neighs/atom = 138.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892978290645, Press = -0.287302356614405 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8067.3357 -8067.3357 -8154.4793 -8154.4793 337.2545 337.2545 23366.841 23366.841 1448.7901 1448.7901 29000 -8066.9201 -8066.9201 -8151.8734 -8151.8734 328.77803 328.77803 23422.427 23422.427 -2062.0823 -2062.0823 Loop time of 19.8534 on 1 procs for 1000 steps with 2000 atoms Performance: 4.352 ns/day, 5.515 hours/ns, 50.369 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.402 | 19.402 | 19.402 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1169 | 0.1169 | 0.1169 | 0.0 | 0.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17194 | 0.17194 | 0.17194 | 0.0 | 0.84 Other | | 0.07391 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277084 ave 277084 max 277084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277084 Ave neighs/atom = 138.542 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.029988471097, Press = 1.30216588960886 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8098.3154 -8098.3154 -8168.476 -8168.476 271.5287 271.5287 23311.716 23311.716 3229.803 3229.803 30000 -8102.731 -8102.731 -8172.3521 -8172.3521 269.44076 269.44076 23357.457 23357.457 -309.99592 -309.99592 Loop time of 19.8487 on 1 procs for 1000 steps with 2000 atoms Performance: 4.353 ns/day, 5.514 hours/ns, 50.381 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.506 | 19.506 | 19.506 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10648 | 0.10648 | 0.10648 | 0.0 | 0.54 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22252 | 0.22252 | 0.22252 | 0.0 | 1.12 Other | | 0.01335 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277614 ave 277614 max 277614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277614 Ave neighs/atom = 138.807 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.983560153731, Press = 1.18161874810327 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8102.731 -8102.731 -8172.3521 -8172.3521 269.44076 269.44076 23357.457 23357.457 -309.99592 -309.99592 31000 -8099.2669 -8099.2669 -8169.4653 -8169.4653 271.67483 271.67483 23357.448 23357.448 -116.97434 -116.97434 Loop time of 19.2696 on 1 procs for 1000 steps with 2000 atoms Performance: 4.484 ns/day, 5.353 hours/ns, 51.895 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.734 | 18.734 | 18.734 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14815 | 0.14815 | 0.14815 | 0.0 | 0.77 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35319 | 0.35319 | 0.35319 | 0.0 | 1.83 Other | | 0.0338 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276778 ave 276778 max 276778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276778 Ave neighs/atom = 138.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.965303699808, Press = 0.848105515230958 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8099.2669 -8099.2669 -8169.4653 -8169.4653 271.67483 271.67483 23357.448 23357.448 -116.97434 -116.97434 32000 -8100.8403 -8100.8403 -8171.9882 -8171.9882 275.34995 275.34995 23367.49 23367.49 -946.04928 -946.04928 Loop time of 19.0087 on 1 procs for 1000 steps with 2000 atoms Performance: 4.545 ns/day, 5.280 hours/ns, 52.607 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.581 | 18.581 | 18.581 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11719 | 0.11719 | 0.11719 | 0.0 | 0.62 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.29605 | 0.29605 | 0.29605 | 0.0 | 1.56 Other | | 0.01404 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276822 ave 276822 max 276822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276822 Ave neighs/atom = 138.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.026794924433, Press = 0.437686030110306 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8100.8403 -8100.8403 -8171.9882 -8171.9882 275.34995 275.34995 23367.49 23367.49 -946.04928 -946.04928 33000 -8096.8268 -8096.8268 -8169.8916 -8169.8916 282.76844 282.76844 23372.728 23372.728 -1290.1858 -1290.1858 Loop time of 19.3075 on 1 procs for 1000 steps with 2000 atoms Performance: 4.475 ns/day, 5.363 hours/ns, 51.793 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.982 | 18.982 | 18.982 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077905 | 0.077905 | 0.077905 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21351 | 0.21351 | 0.21351 | 0.0 | 1.11 Other | | 0.03379 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276602 ave 276602 max 276602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276602 Ave neighs/atom = 138.301 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.08632804798, Press = -1.15409851619452 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8096.8268 -8096.8268 -8169.8916 -8169.8916 282.76844 282.76844 23372.728 23372.728 -1290.1858 -1290.1858 34000 -8100.588 -8100.588 -8169.9661 -8169.9661 268.50053 268.50053 23342.398 23342.398 998.82984 998.82984 Loop time of 19.0663 on 1 procs for 1000 steps with 2000 atoms Performance: 4.532 ns/day, 5.296 hours/ns, 52.449 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.483 | 18.483 | 18.483 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076595 | 0.076595 | 0.076595 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.39241 | 0.39241 | 0.39241 | 0.0 | 2.06 Other | | 0.114 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276762 ave 276762 max 276762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276762 Ave neighs/atom = 138.381 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.180865728209, Press = -1.45961381700477 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8100.588 -8100.588 -8169.9661 -8169.9661 268.50053 268.50053 23342.398 23342.398 998.82984 998.82984 35000 -8097.5047 -8097.5047 -8169.5919 -8169.5919 278.98484 278.98484 23322.348 23322.348 2695.3798 2695.3798 Loop time of 18.3061 on 1 procs for 1000 steps with 2000 atoms Performance: 4.720 ns/day, 5.085 hours/ns, 54.627 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.963 | 17.963 | 17.963 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096816 | 0.096816 | 0.096816 | 0.0 | 0.53 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21202 | 0.21202 | 0.21202 | 0.0 | 1.16 Other | | 0.03371 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276882 ave 276882 max 276882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276882 Ave neighs/atom = 138.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188718573278, Press = -1.75137711287619 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8097.5047 -8097.5047 -8169.5919 -8169.5919 278.98484 278.98484 23322.348 23322.348 2695.3798 2695.3798 36000 -8101.979 -8101.979 -8171.7392 -8171.7392 269.97913 269.97913 23320.786 23320.786 2250.2589 2250.2589 Loop time of 18.1067 on 1 procs for 1000 steps with 2000 atoms Performance: 4.772 ns/day, 5.030 hours/ns, 55.228 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.745 | 17.745 | 17.745 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11647 | 0.11647 | 0.11647 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23157 | 0.23157 | 0.23157 | 0.0 | 1.28 Other | | 0.01392 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277238 ave 277238 max 277238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277238 Ave neighs/atom = 138.619 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.200778238371, Press = 1.51669027835438 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8101.979 -8101.979 -8171.7392 -8171.7392 269.97913 269.97913 23320.786 23320.786 2250.2589 2250.2589 37000 -8098.5723 -8098.5723 -8170.3534 -8170.3534 277.80038 277.80038 23355.898 23355.898 26.516004 26.516004 Loop time of 18.2496 on 1 procs for 1000 steps with 2000 atoms Performance: 4.734 ns/day, 5.069 hours/ns, 54.796 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.948 | 17.948 | 17.948 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056556 | 0.056556 | 0.056556 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19162 | 0.19162 | 0.19162 | 0.0 | 1.05 Other | | 0.05369 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277356 ave 277356 max 277356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277356 Ave neighs/atom = 138.678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.109979279332, Press = 1.21660040893101 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8098.5723 -8098.5723 -8170.3534 -8170.3534 277.80038 277.80038 23355.898 23355.898 26.516004 26.516004 38000 -8101.8889 -8101.8889 -8171.2988 -8171.2988 268.6235 268.6235 23362.51 23362.51 -773.86827 -773.86827 Loop time of 18.5454 on 1 procs for 1000 steps with 2000 atoms Performance: 4.659 ns/day, 5.152 hours/ns, 53.922 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.173 | 18.173 | 18.173 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046481 | 0.046481 | 0.046481 | 0.0 | 0.25 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.23275 | 0.23275 | 0.23275 | 0.0 | 1.26 Other | | 0.09365 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277024 ave 277024 max 277024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277024 Ave neighs/atom = 138.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.083143366317, Press = 1.05017974687745 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8101.8889 -8101.8889 -8171.2988 -8171.2988 268.6235 268.6235 23362.51 23362.51 -773.86827 -773.86827 39000 -8099.2996 -8099.2996 -8169.2981 -8169.2981 270.90145 270.90145 23377.877 23377.877 -1646.6466 -1646.6466 Loop time of 17.8785 on 1 procs for 1000 steps with 2000 atoms Performance: 4.833 ns/day, 4.966 hours/ns, 55.933 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.542 | 17.542 | 17.542 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057163 | 0.057163 | 0.057163 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24413 | 0.24413 | 0.24413 | 0.0 | 1.37 Other | | 0.03466 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276506 ave 276506 max 276506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276506 Ave neighs/atom = 138.253 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.066298382376, Press = 0.687300742708226 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8099.2996 -8099.2996 -8169.2981 -8169.2981 270.90145 270.90145 23377.877 23377.877 -1646.6466 -1646.6466 40000 -8100.9776 -8100.9776 -8171.7677 -8171.7677 273.96486 273.96486 23381.566 23381.566 -1970.7489 -1970.7489 Loop time of 17.7542 on 1 procs for 1000 steps with 2000 atoms Performance: 4.866 ns/day, 4.932 hours/ns, 56.325 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.415 | 17.415 | 17.415 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056388 | 0.056388 | 0.056388 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22921 | 0.22921 | 0.22921 | 0.0 | 1.29 Other | | 0.05403 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276802 ave 276802 max 276802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276802 Ave neighs/atom = 138.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.005954472302, Press = -0.549616836453366 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8100.9776 -8100.9776 -8171.7677 -8171.7677 273.96486 273.96486 23381.566 23381.566 -1970.7489 -1970.7489 41000 -8100.6147 -8100.6147 -8170.7006 -8170.7006 271.23972 271.23972 23351.565 23351.565 143.4839 143.4839 Loop time of 19.0625 on 1 procs for 1000 steps with 2000 atoms Performance: 4.532 ns/day, 5.295 hours/ns, 52.459 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.596 | 18.596 | 18.596 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13918 | 0.13918 | 0.13918 | 0.0 | 0.73 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2932 | 0.2932 | 0.2932 | 0.0 | 1.54 Other | | 0.03367 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 mx 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277534 ave 277534 max 277534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277534 Ave neighs/atom = 138.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.382806086905, Press = 1.60350903646971 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8079.2768 -8079.2768 -8160.5928 -8160.5928 314.70142 314.70142 23385.849 23385.849 -711.26258 -711.26258 42000 -8078.2375 -8078.2375 -8158.2187 -8158.2187 309.53567 309.53567 23341.016 23341.016 2733.3403 2733.3403 Loop time of 16.1587 on 1 procs for 1000 steps with 2000 atoms Performance: 5.347 ns/day, 4.489 hours/ns, 61.886 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.639 | 15.639 | 15.639 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12554 | 0.12554 | 0.12554 | 0.0 | 0.78 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.38014 | 0.38014 | 0.38014 | 0.0 | 2.35 Other | | 0.01374 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277234 ave 277234 max 277234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277234 Ave neighs/atom = 138.617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.34697238051, Press = -1.93157079378447 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8078.2375 -8078.2375 -8158.2187 -8158.2187 309.53567 309.53567 23341.016 23341.016 2733.3403 2733.3403 43000 -8078.2272 -8078.2272 -8159.5262 -8159.5262 314.63552 314.63552 23392.812 23392.812 -825.23283 -825.23283 Loop time of 16.2246 on 1 procs for 1000 steps with 2000 atoms Performance: 5.325 ns/day, 4.507 hours/ns, 61.635 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.923 | 15.923 | 15.923 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086359 | 0.086359 | 0.086359 | 0.0 | 0.53 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20215 | 0.20215 | 0.20215 | 0.0 | 1.25 Other | | 0.01356 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277996 ave 277996 max 277996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277996 Ave neighs/atom = 138.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.299648969961, Press = -1.79728071643118 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8078.2272 -8078.2272 -8159.5262 -8159.5262 314.63552 314.63552 23392.812 23392.812 -825.23283 -825.23283 44000 -8080.9628 -8080.9628 -8161.308 -8161.308 310.94409 310.94409 23378.252 23378.252 -320.2565 -320.2565 Loop time of 18.0807 on 1 procs for 1000 steps with 2000 atoms Performance: 4.779 ns/day, 5.022 hours/ns, 55.308 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.613 | 17.613 | 17.613 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057719 | 0.057719 | 0.057719 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3346 | 0.3346 | 0.3346 | 0.0 | 1.85 Other | | 0.07524 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277424 ave 277424 max 277424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277424 Ave neighs/atom = 138.712 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.278034099807, Press = -0.752106610044525 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8080.9628 -8080.9628 -8161.308 -8161.308 310.94409 310.94409 23378.252 23378.252 -320.2565 -320.2565 45000 -8079.5569 -8079.5569 -8160.3528 -8160.3528 312.68816 312.68816 23354.707 23354.707 1348.0097 1348.0097 Loop time of 17.7176 on 1 procs for 1000 steps with 2000 atoms Performance: 4.877 ns/day, 4.922 hours/ns, 56.441 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.183 | 17.183 | 17.183 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057946 | 0.057946 | 0.057946 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.33242 | 0.33242 | 0.33242 | 0.0 | 1.88 Other | | 0.1442 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277528 ave 277528 max 277528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277528 Ave neighs/atom = 138.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.212978097114, Press = -1.64720864630066 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8079.5569 -8079.5569 -8160.3528 -8160.3528 312.68816 312.68816 23354.707 23354.707 1348.0097 1348.0097 46000 -8074.5271 -8074.5271 -8157.2522 -8157.2522 320.15476 320.15476 23402.649 23402.649 -1337.8024 -1337.8024 Loop time of 17.178 on 1 procs for 1000 steps with 2000 atoms Performance: 5.030 ns/day, 4.772 hours/ns, 58.214 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.679 | 16.679 | 16.679 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059 | 0.096599 | 0.096599 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.34355 | 0.34355 | 0.34355 | 0.0 | 2.13 Other | | 0.01413 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277152 ave 277152 max 277152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277152 Ave neighs/atom = 138.576 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.810543496139, Press = 0.27244449931672 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8089.488 -8089.488 -8165.4105 -8165.4105 293.82786 293.82786 23382.289 23382.289 -1455.6964 -1455.6964 47000 -8085.6313 -8085.6313 -8162.5667 -8162.5667 297.74809 297.74809 23348.657 23348.657 1083.2832 1083.2832 Loop time of 16.8089 on 1 procs for 1000 steps with 2000 atoms Performance: 5.140 ns/day, 4.669 hours/ns, 59.492 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.516 | 16.516 | 16.516 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085866 | 0.085866 | 0.085866 | 0.0 | 0.51 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17356 | 0.17356 | 0.17356 | 0.0 | 1.03 Other | | 0.03357 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277170 ave 277170 max 277170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277170 Ave neighs/atom = 138.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.846617695075, Press = 1.42497415586806 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8085.6313 -8085.6313 -8162.5667 -8162.5667 297.74809 297.74809 23348.657 23348.657 1083.2832 1083.2832 48000 -8091.1539 -8091.1539 -8165.7025 -8165.7025 288.51094 288.51094 23330.579 23330.579 2208.7738 2208.7738 Loop time of 16.3147 on 1 procs for 1000 steps with 2000 atoms Performance: 5.296 ns/day, 4.532 hours/ns, 61.294 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.97 | 15.97 | 15.97 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076296 | 0.076296 | 0.076296 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25461 | 0.25461 | 0.25461 | 0.0 | 1.56 Other | | 0.01385 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277814 ave 277814 max 277814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277814 Ave neighs/atom = 138.907 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.917958940211, Press = -0.615338175628863 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8091.1539 -8091.1539 -8165.7025 -8165.7025 288.51094 288.51094 23330.579 23330.579 2208.7738 2208.7738 49000 -8089.5875 -8089.5875 -8163.7539 -8163.7539 287.03159 287.03159 23358.134 23358.134 314.16138 314.16138 Loop time of 15.2387 on 1 procs for 1000 steps with 2000 atoms Performance: 5.670 ns/day, 4.233 hours/ns, 65.622 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.785 | 14.785 | 14.785 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076605 | 0.076605 | 0.076605 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.32313 | 0.32313 | 0.32313 | 0.0 | 2.12 Other | | 0.05383 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277780 ave 277780 max 277780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277780 Ave neighs/atom = 138.89 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.907818798303, Press = -1.47803546776467 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8089.5875 -8089.5875 -8163.7539 -8163.7539 287.03159 287.03159 23358.134 23358.134 314.16138 314.16138 50000 -8092.3447 -8092.3447 -8167.0572 -8167.0572 289.14486 289.14486 23359.974 23359.974 82.792371 82.792371 Loop time of 13.8647 on 1 procs for 1000 steps with 2000 atoms Performance: 6.232 ns/day, 3.851 hours/ns, 72.126 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.48 | 13.48 | 13.48 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057231 | 0.057231 | 0.057231 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2735 | 0.2735 | 0.2735 | 0.0 | 1.97 Other | | 0.0537 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277614 ave 277614 max 277614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277614 Ave neighs/atom = 138.807 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.913334116972, Press = -1.82179926944457 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8092.3447 -8092.3447 -8167.0572 -8167.0572 289.14486 289.14486 23359.974 23359.974 82.792371 82.792371 51000 -8086.3212 -8086.3212 -8161.639 -8161.639 291.48766 291.48766 23377.806 23377.806 -521.16778 -521.16778 Loop time of 13.5362 on 1 procs for 1000 steps with 2000 atoms Performance: 6.383 ns/day, 3.760 hours/ns, 73.876 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.134 | 13.134 | 13.134 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056245 | 0.056245 | 0.056245 | 0.0 | 0.42 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.27265 | 0.27265 | 0.27265 | 0.0 | 2.01 Other | | 0.07352 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277262 ave 277262 max 277262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277262 Ave neighs/atom = 138.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.928396481687, Press = -2.43332599428658 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8086.3212 -8086.3212 -8161.639 -8161.639 291.48766 291.48766 23377.806 23377.806 -521.16778 -521.16778 52000 -8091.3926 -8091.3926 -8165.5158 -8165.5158 286.8643 286.8643 23429.219 23429.219 -4395.3735 -4395.3735 Loop time of 12.7019 on 1 procs for 1000 steps with 2000 atoms Performance: 6.802 ns/day, 3.528 hours/ns, 78.729 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.328 | 12.328 | 12.328 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056268 | 0.056268 | 0.056268 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30365 | 0.30365 | 0.30365 | 0.0 | 2.39 Other | | 0.01403 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277526 ave 277526 max 277526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277526 Ave neighs/atom = 138.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.920507158252, Press = -2.35721411726185 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8091.3926 -8091.3926 -8165.5158 -8165.5158 286.8643 286.8643 23429.219 23429.219 -4395.3735 -4395.3735 53000 -8087.2867 -8087.2867 -8163.4549 -8163.4549 294.77893 294.77893 23408.966 23408.966 -2535.6107 -2535.6107 Loop time of 14.8867 on 1 procs for 1000 steps with 2000 atoms Performance: 5.804 ns/day, 4.135 hours/ns, 67.174 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.635 | 14.635 | 14.635 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076423 | 0.076423 | 0.076423 | 0.0 | 0.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14073 | 0.14073 | 0.14073 | 0.0 | 0.95 Other | | 0.03411 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276656 ave 276656 max 276656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276656 Ave neighs/atom = 138.328 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.918629135393, Press = -0.34743081013514 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8087.2867 -8087.2867 -8163.4549 -8163.4549 294.77893 294.77893 23408.966 23408.966 -2535.6107 -2535.6107 54000 -8091.0811 -8091.0811 -8167.1122 -8167.1122 294.24799 294.24799 23373.74 23373.74 -849.45461 -849.45461 Loop time of 14.0175 on 1 procs for 1000 steps with 2000 atoms Performance: 6.164 ns/day, 3.894 hours/ns, 71.339 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.682 | 13.682 | 13.682 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12029 | 0.12029 | 0.12029 | 0.0 | 0.86 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.18159 | 0.18159 | 0.18159 | 0.0 | 1.30 Other | | 0.0338 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276912 ave 276912 max 276912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276912 Ave neighs/atom = 138.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.916230025341, Press = 0.182245545930771 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8091.0811 -8091.0811 -8167.1122 -8167.1122 294.24799 294.24799 23373.74 23373.74 -849.45461 -849.45461 55000 -8089.0208 -8089.0208 -8166.3359 -8166.3359 299.21718 299.21718 23368.17 23368.17 -337.23188 -337.23188 Loop time of 13.6112 on 1 procs for 1000 steps with 2000 atoms Performance: 6.348 ns/day, 3.781 hours/ns, 73.469 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.328 | 13.328 | 13.328 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076895 | 0.076895 | 0.076895 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1924 | 0.1924 | 0.1924 | 0.0 | 1.41 Other | | 0.01381 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277136 ave 277136 max 277136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277136 Ave neighs/atom = 138.568 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.933155485413, Press = 0.239282408461157 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8089.0208 -8089.0208 -8166.3359 -8166.3359 299.21718 299.21718 23368.17 23368.17 -337.23188 -337.23188 56000 -8088.5884 -8088.5884 -8166.272 -8166.272 300.64394 300.64394 23333.36 23333.36 2181.0637 2181.0637 Loop time of 12.7127 on 1 procs for 1000 steps with 2000 atoms Performance: 6.796 ns/day, 3.531 hours/ns, 78.661 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.391 | 12.391 | 12.391 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095846 | 0.095846 | 0.095846 | 0.0 | 0.75 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.21209 | 0.21209 | 0.21209 | 0.0 | 1.67 Other | | 0.0135 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277196 ave 277196 max 277196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277196 Ave neighs/atom = 138.598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924999169752, Press = 0.469836145342063 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8088.5884 -8088.5884 -8166.272 -8166.272 300.64394 300.64394 23333.36 23333.36 2181.0637 2181.0637 57000 -8091.0182 -8091.0182 -8166.4466 -8166.4466 291.91551 291.91551 23345.158 23345.158 880.12792 880.12792 Loop time of 12.6263 on 1 procs for 1000 steps with 2000 atoms Performance: 6.843 ns/day, 3.507 hours/ns, 79.200 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.342 | 12.342 | 12.342 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076237 | 0.076237 | 0.076237 | 0.0 | 0.60 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17437 | 0.17437 | 0.17437 | 0.0 | 1.38 Other | | 0.03335 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277606 ave 277606 max 277606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277606 Ave neighs/atom = 138.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.948975060835, Press = -0.636464402200929 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8091.0182 -8091.0182 -8166.4466 -8166.4466 291.91551 291.91551 23345.158 23345.158 880.12792 880.12792 58000 -8087.4573 -8087.4573 -8163.3983 -8163.3983 293.89977 293.89977 23366.031 23366.031 148.77881 148.77881 Loop time of 12.7203 on 1 procs for 1000 steps with 2000 atoms Performance: 6.792 ns/day, 3.533 hours/ns, 78.614 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.518 | 12.518 | 12.518 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036229 | 0.036229 | 0.036229 | 0.0 | 0.28 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.1525 | 0.1525 | 0.1525 | 0.0 | 1.20 Other | | 0.01376 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277582 ave 277582 max 277582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277582 Ave neighs/atom = 138.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.921128646298, Press = -1.13522723509624 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8087.4573 -8087.4573 -8163.3983 -8163.3983 293.89977 293.89977 23366.031 23366.031 148.77881 148.77881 59000 -8088.5207 -8088.5207 -8163.6715 -8163.6715 290.84132 290.84132 23383.475 23383.475 -1087.5636 -1087.5636 Loop time of 12.7946 on 1 procs for 1000 steps with 2000 atoms Performance: 6.753 ns/day, 3.554 hours/ns, 78.158 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.572 | 12.572 | 12.572 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036231 | 0.036231 | 0.036231 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17258 | 0.17258 | 0.17258 | 0.0 | 1.35 Other | | 0.01415 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277444 ave 277444 max 277444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277444 Ave neighs/atom = 138.722 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.892864569945, Press = -1.17211105335803 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8088.5207 -8088.5207 -8163.6715 -8163.6715 290.84132 290.84132 23383.475 23383.475 -1087.5636 -1087.5636 60000 -8089.1633 -8089.1633 -8166.2306 -8166.2306 298.25826 298.25826 23378.765 23378.765 -837.62777 -837.62777 Loop time of 12.7574 on 1 procs for 1000 steps with 2000 atoms Performance: 6.773 ns/day, 3.544 hours/ns, 78.386 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.472 | 12.472 | 12.472 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07795 | 0.07795 | 0.07795 | 0.0 | 0.61 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13343 | 0.13343 | 0.13343 | 0.0 | 1.05 Other | | 0.07443 | | | 0.58 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277216 ave 277216 max 277216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277216 Ave neighs/atom = 138.608 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885663530029, Press = -0.160137417693914 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8089.1633 -8089.1633 -8166.2306 -8166.2306 298.25826 298.25826 23378.765 23378.765 -837.62777 -837.62777 61000 -8083.947 -8083.947 -8162.5951 -8162.5951 304.37642 304.37642 23392.035 23392.035 -1595.1413 -1595.1413 Loop time of 12.6384 on 1 procs for 1000 steps with 2000 atoms Performance: 6.836 ns/day, 3.511 hours/ns, 79.124 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.416 | 12.416 | 12.416 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056037 | 0.056037 | 0.056037 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15217 | 0.15217 | 0.15217 | 0.0 | 1.20 Other | | 0.01374 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277000 ave 277000 max 277000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277000 Ave neighs/atom = 138.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.931402863339, Press = 1.05016330276694 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8083.947 -8083.947 -8162.5951 -8162.5951 304.37642 304.37642 23392.035 23392.035 -1595.1413 -1595.1413 62000 -8088.5054 -8088.5054 -8162.632 -8162.632 286.87751 286.87751 23330.71 23330.71 2499.0165 2499.0165 Loop time of 12.2377 on 1 procs for 1000 steps with 2000 atoms Performance: 7.060 ns/day, 3.399 hours/ns, 81.715 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.976 | 11.976 | 11.976 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076052 | 0.076052 | 0.076052 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17192 | 0.17192 | 0.17192 | 0.0 | 1.40 Other | | 0.01375 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277302 ave 277302 max 277302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277302 Ave neighs/atom = 138.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941826162471, Press = 1.06883839970674 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8088.5054 -8088.5054 -8162.632 -8162.632 286.87751 286.87751 23330.71 23330.71 2499.0165 2499.0165 63000 -8092.2141 -8092.2141 -8167.424 -8167.424 291.07022 291.07022 23333.144 23333.144 2041.0192 2041.0192 Loop time of 12.5801 on 1 procs for 1000 steps with 2000 atoms Performance: 6.868 ns/day, 3.494 hours/ns, 79.490 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.358 | 12.358 | 12.358 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076024 | 0.076024 | 0.076024 | 0.0 | 0.60 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.11175 | 0.11175 | 0.11175 | 0.0 | 0.89 Other | | 0.03384 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277980 ave 277980 max 277980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277980 Ave neighs/atom = 138.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.929042666447, Press = -0.644950875818469 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8092.2141 -8092.2141 -8167.424 -8167.424 291.07022 291.07022 23333.144 23333.144 2041.0192 2041.0192 64000 -8088.308 -8088.308 -8165.3691 -8165.3691 298.23429 298.23429 23349.431 23349.431 1124.7044 1124.7044 Loop time of 12.1468 on 1 procs for 1000 steps with 2000 atoms Performance: 7.113 ns/day, 3.374 hours/ns, 82.326 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.828 | 11.828 | 11.828 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11653 | 0.11653 | 0.11653 | 0.0 | 0.96 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18827 | 0.18827 | 0.18827 | 0.0 | 1.55 Other | | 0.01356 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277412 ave 277412 max 277412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277412 Ave neighs/atom = 138.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888083385792, Press = -0.918956120095489 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8088.308 -8088.308 -8165.3691 -8165.3691 298.23429 298.23429 23349.431 23349.431 1124.7044 1124.7044 65000 -8091.3198 -8091.3198 -8166.0285 -8166.0285 289.13014 289.13014 23357.551 23357.551 472.19149 472.19149 Loop time of 10.156 on 1 procs for 1000 steps with 2000 atoms Performance: 8.507 ns/day, 2.821 hours/ns, 98.464 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9766 | 9.9766 | 9.9766 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056354 | 0.056354 | 0.056354 | 0.0 | 0.55 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.10909 | 0.10909 | 0.10909 | 0.0 | 1.07 Other | | 0.01391 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277482 ave 277482 max 277482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277482 Ave neighs/atom = 138.741 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.896526694788, Press = -1.34829431982992 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8091.3198 -8091.3198 -8166.0285 -8166.0285 289.13014 289.13014 23357.551 23357.551 472.19149 472.19149 66000 -8088.1939 -8088.1939 -8162.6863 -8162.6863 288.29322 288.29322 23407.431 23407.431 -2610.291 -2610.291 Loop time of 10.8624 on 1 procs for 1000 steps with 2000 atoms Performance: 7.954 ns/day, 3.017 hours/ns, 92.061 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.641 | 10.641 | 10.641 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036757 | 0.036757 | 0.036757 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13047 | 0.13047 | 0.13047 | 0.0 | 1.20 Other | | 0.05407 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277314 ave 277314 max 277314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277314 Ave neighs/atom = 138.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.846413591018, Press = -1.91482419883148 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8088.1939 -8088.1939 -8162.6863 -8162.6863 288.29322 288.29322 23407.431 23407.431 -2610.291 -2610.291 67000 -8089.9051 -8089.9051 -8165.8131 -8165.8131 293.77175 293.77175 23443.749 23443.749 -5637.9336 -5637.9336 Loop time of 12.7142 on 1 procs for 1000 steps with 2000 atoms Performance: 6.796 ns/day, 3.532 hours/ns, 78.652 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.432 | 12.432 | 12.432 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096555 | 0.096555 | 0.096555 | 0.0 | 0.76 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17225 | 0.17225 | 0.17225 | 0.0 | 1.35 Other | | 0.01389 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277008 ave 277008 max 277008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277008 Ave neighs/atom = 138.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.854999826647, Press = -0.350672777840875 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8089.9051 -8089.9051 -8165.8131 -8165.8131 293.77175 293.77175 23443.749 23443.749 -5637.9336 -5637.9336 68000 -8088.0345 -8088.0345 -8163.4404 -8163.4404 291.82838 291.82838 23388.847 23388.847 -1599.6938 -1599.6938 Loop time of 12.0052 on 1 procs for 1000 steps with 2000 atoms Performance: 7.197 ns/day, 3.335 hours/ns, 83.297 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.659 | 11.659 | 11.659 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09767 | 0.09767 | 0.09767 | 0.0 | 0.81 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21429 | 0.21429 | 0.21429 | 0.0 | 1.78 Other | | 0.03447 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276416 ave 276416 max 276416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276416 Ave neighs/atom = 138.208 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.836649095628, Press = -0.252781134373286 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8088.0345 -8088.0345 -8163.4404 -8163.4404 291.82838 291.82838 23388.847 23388.847 -1599.6938 -1599.6938 69000 -8091.5097 -8091.5097 -8165.8138 -8165.8138 287.56456 287.56456 23361.626 23361.626 -269.07699 -269.07699 Loop time of 14.2614 on 1 procs for 1000 steps with 2000 atoms Performance: 6.058 ns/day, 3.962 hours/ns, 70.119 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.881 | 13.881 | 13.881 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11652 | 0.11652 | 0.11652 | 0.0 | 0.82 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22991 | 0.22991 | 0.22991 | 0.0 | 1.61 Other | | 0.03376 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5470 ave 5470 max 5470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277290 ave 277290 max 277290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277290 Ave neighs/atom = 138.645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.8155311547, Press = -0.0404376640962043 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8091.5097 -8091.5097 -8165.8138 -8165.8138 287.56456 287.56456 23361.626 23361.626 -269.07699 -269.07699 70000 -8086.1558 -8086.1558 -8162.9009 -8162.9009 297.01117 297.01117 23368.8 23368.8 31.234539 31.234539 Loop time of 12.8673 on 1 procs for 1000 steps with 2000 atoms Performance: 6.715 ns/day, 3.574 hours/ns, 77.716 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.574 | 12.574 | 12.574 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056028 | 0.056028 | 0.056028 | 0.0 | 0.44 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22425 | 0.22425 | 0.22425 | 0.0 | 1.74 Other | | 0.01325 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277560 ave 277560 max 277560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277560 Ave neighs/atom = 138.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.831007812163, Press = 0.196179554342901 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8086.1558 -8086.1558 -8162.9009 -8162.9009 297.01117 297.01117 23368.8 23368.8 31.234539 31.234539 71000 -8089.515 -8089.515 -8164.2833 -8164.2833 289.36119 289.36119 23365.925 23365.925 22.556683 22.556683 Loop time of 12.3039 on 1 procs for 1000 steps with 2000 atoms Performance: 7.022 ns/day, 3.418 hours/ns, 81.275 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.978 | 11.978 | 11.978 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035231 | 0.035231 | 0.035231 | 0.0 | 0.29 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.25783 | 0.25783 | 0.25783 | 0.0 | 2.10 Other | | 0.03314 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277212 ave 277212 max 277212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277212 Ave neighs/atom = 138.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.841401186345, Press = 0.23279218401909 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8089.515 -8089.515 -8164.2833 -8164.2833 289.36119 289.36119 23365.925 23365.925 22.556683 22.556683 72000 -8085.2637 -8085.2637 -8163.4447 -8163.4447 302.56879 302.56879 23342.523 23342.523 1855.2648 1855.2648 Loop time of 12.3867 on 1 procs for 1000 steps with 2000 atoms Performance: 6.975 ns/day, 3.441 hours/ns, 80.731 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.12 | 12.12 | 12.12 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075278 | 0.075278 | 0.075278 | 0.0 | 0.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17864 | 0.17864 | 0.17864 | 0.0 | 1.44 Other | | 0.01328 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277376 ave 277376 max 277376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277376 Ave neighs/atom = 138.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.899044093785, Press = 0.356317705865047 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8085.2637 -8085.2637 -8163.4447 -8163.4447 302.56879 302.56879 23342.523 23342.523 1855.2648 1855.2648 73000 -8086.1734 -8086.1734 -8162.9934 -8162.9934 297.30118 297.30118 23333.17 23333.17 2395.3987 2395.3987 Loop time of 12.3372 on 1 procs for 1000 steps with 2000 atoms Performance: 7.003 ns/day, 3.427 hours/ns, 81.056 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.061 | 12.061 | 12.061 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054988 | 0.054988 | 0.054988 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2084 | 0.2084 | 0.2084 | 0.0 | 1.69 Other | | 0.01296 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277506 ave 277506 max 277506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277506 Ave neighs/atom = 138.753 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.904237874159, Press = -0.208657244533267 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8086.1734 -8086.1734 -8162.9934 -8162.9934 297.30118 297.30118 23333.17 23333.17 2395.3987 2395.3987 74000 -8092.8549 -8092.8549 -8167.2001 -8167.2001 287.72357 287.72357 23346.84 23346.84 916.2521 916.2521 Loop time of 12.4165 on 1 procs for 1000 steps with 2000 atoms Performance: 6.958 ns/day, 3.449 hours/ns, 80.538 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.219 | 12.219 | 12.219 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075302 | 0.075302 | 0.075302 | 0.0 | 0.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10916 | 0.10916 | 0.10916 | 0.0 | 0.88 Other | | 0.01344 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277708 ave 277708 max 277708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277708 Ave neighs/atom = 138.854 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.87872506865, Press = -0.654958909913122 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8092.8549 -8092.8549 -8167.2001 -8167.2001 287.72357 287.72357 23346.84 23346.84 916.2521 916.2521 75000 -8088.5465 -8088.5465 -8164.5724 -8164.5724 294.22787 294.22787 23345.389 23345.389 1409.167 1409.167 Loop time of 12.4918 on 1 procs for 1000 steps with 2000 atoms Performance: 6.917 ns/day, 3.470 hours/ns, 80.053 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.233 | 12.233 | 12.233 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035607 | 0.035607 | 0.035607 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21013 | 0.21013 | 0.21013 | 0.0 | 1.68 Other | | 0.01302 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277208 ave 277208 max 277208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277208 Ave neighs/atom = 138.604 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.869320054144, Press = -1.10336692637051 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8088.5465 -8088.5465 -8164.5724 -8164.5724 294.22787 294.22787 23345.389 23345.389 1409.167 1409.167 76000 -8090.5168 -8090.5168 -8165.8004 -8165.8004 291.35531 291.35531 23357.765 23357.765 609.52991 609.52991 Loop time of 11.6776 on 1 procs for 1000 steps with 2000 atoms Performance: 7.399 ns/day, 3.244 hours/ns, 85.634 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.401 | 11.401 | 11.401 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094519 | 0.094519 | 0.094519 | 0.0 | 0.81 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16879 | 0.16879 | 0.16879 | 0.0 | 1.45 Other | | 0.01319 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277574 ave 277574 max 277574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277574 Ave neighs/atom = 138.787 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.856474937672, Press = -1.78308969624017 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8090.5168 -8090.5168 -8165.8004 -8165.8004 291.35531 291.35531 23357.765 23357.765 609.52991 609.52991 77000 -8089.2713 -8089.2713 -8165.8278 -8165.8278 296.28134 296.28134 23388.994 23388.994 -1738.3112 -1738.3112 Loop time of 9.68154 on 1 procs for 1000 steps with 2000 atoms Performance: 8.924 ns/day, 2.689 hours/ns, 103.289 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3802 | 9.3802 | 9.3802 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034795 | 0.034795 | 0.034795 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21203 | 0.21203 | 0.21203 | 0.0 | 2.19 Other | | 0.05448 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277312 ave 277312 max 277312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277312 Ave neighs/atom = 138.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.850776879293, Press = -1.41510322668613 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8089.2713 -8089.2713 -8165.8278 -8165.8278 296.28134 296.28134 23388.994 23388.994 -1738.3112 -1738.3112 78000 -8088.3625 -8088.3625 -8162.4046 -8162.4046 286.55052 286.55052 23381.857 23381.857 -700.39776 -700.39776 Loop time of 10.9161 on 1 procs for 1000 steps with 2000 atoms Performance: 7.915 ns/day, 3.032 hours/ns, 91.608 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.698 | 10.698 | 10.698 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074835 | 0.074835 | 0.074835 | 0.0 | 0.69 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13072 | 0.13072 | 0.13072 | 0.0 | 1.20 Other | | 0.01277 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276856 ave 276856 max 276856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276856 Ave neighs/atom = 138.428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.818703892319, Press = -0.346078325218966 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8088.3625 -8088.3625 -8162.4046 -8162.4046 286.55052 286.55052 23381.857 23381.857 -700.39776 -700.39776 79000 -8090.8975 -8090.8975 -8166.0176 -8166.0176 290.72237 290.72237 23362.98 23362.98 416.89359 416.89359 Loop time of 9.0191 on 1 procs for 1000 steps with 2000 atoms Performance: 9.580 ns/day, 2.505 hours/ns, 110.876 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8818 | 8.8818 | 8.8818 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034846 | 0.034846 | 0.034846 | 0.0 | 0.39 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.08927 | 0.08927 | 0.08927 | 0.0 | 0.99 Other | | 0.01316 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277294 ave 277294 max 277294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277294 Ave neighs/atom = 138.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.807143264522, Press = 0.236817353747549 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8090.8975 -8090.8975 -8166.0176 -8166.0176 290.72237 290.72237 23362.98 23362.98 416.89359 416.89359 80000 -8086.6733 -8086.6733 -8163.6713 -8163.6713 297.99023 297.99023 23362.513 23362.513 439.66668 439.66668 Loop time of 11.345 on 1 procs for 1000 steps with 2000 atoms Performance: 7.616 ns/day, 3.151 hours/ns, 88.145 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.086 | 11.086 | 11.086 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075007 | 0.075007 | 0.075007 | 0.0 | 0.66 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.17052 | 0.17052 | 0.17052 | 0.0 | 1.50 Other | | 0.01322 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277200 ave 277200 max 277200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277200 Ave neighs/atom = 138.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.799708030785, Press = -0.0249213957849307 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8086.6733 -8086.6733 -8163.6713 -8163.6713 297.99023 297.99023 23362.513 23362.513 439.66668 439.66668 81000 -8089.447 -8089.447 -8165.8855 -8165.8855 295.82513 295.82513 23349.091 23349.091 1079.522 1079.522 Loop time of 10.9644 on 1 procs for 1000 steps with 2000 atoms Performance: 7.880 ns/day, 3.046 hours/ns, 91.204 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.709 | 10.709 | 10.709 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094761 | 0.094761 | 0.094761 | 0.0 | 0.86 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1076 | 0.1076 | 0.1076 | 0.0 | 0.98 Other | | 0.05308 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277732 ave 277732 max 277732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277732 Ave neighs/atom = 138.866 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.778885830875, Press = -0.1343091113331 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8089.447 -8089.447 -8165.8855 -8165.8855 295.82513 295.82513 23349.091 23349.091 1079.522 1079.522 82000 -8088.5474 -8088.5474 -8163.8035 -8163.8035 291.24896 291.24896 23359.776 23359.776 628.13141 628.13141 Loop time of 8.72725 on 1 procs for 1000 steps with 2000 atoms Performance: 9.900 ns/day, 2.424 hours/ns, 114.584 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5273 | 8.5273 | 8.5273 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034935 | 0.034935 | 0.034935 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15195 | 0.15195 | 0.15195 | 0.0 | 1.74 Other | | 0.01302 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277452 ave 277452 max 277452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277452 Ave neighs/atom = 138.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.769780564237, Press = -0.368462744563623 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8088.5474 -8088.5474 -8163.8035 -8163.8035 291.24896 291.24896 23359.776 23359.776 628.13141 628.13141 83000 -8089.2432 -8089.2432 -8164.6315 -8164.6315 291.76027 291.76027 23366.752 23366.752 -113.57618 -113.57618 Loop time of 8.9893 on 1 procs for 1000 steps with 2000 atoms Performance: 9.611 ns/day, 2.497 hours/ns, 111.243 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7917 | 8.7917 | 8.7917 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055119 | 0.055119 | 0.055119 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12912 | 0.12912 | 0.12912 | 0.0 | 1.44 Other | | 0.01328 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277302 ave 277302 max 277302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277302 Ave neighs/atom = 138.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.773661837232, Press = -0.62163894543966 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8089.2432 -8089.2432 -8164.6315 -8164.6315 291.76027 291.76027 23366.752 23366.752 -113.57618 -113.57618 84000 -8087.8154 -8087.8154 -8162.3133 -8162.3133 288.31443 288.31443 23366.033 23366.033 94.472551 94.472551 Loop time of 10.2379 on 1 procs for 1000 steps with 2000 atoms Performance: 8.439 ns/day, 2.844 hours/ns, 97.676 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 | 9.8683 | 9.8683 | 9.8683 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1352 | 0.1352 | 0.1352 | 0.0 | 1.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22128 | 0.22128 | 0.22128 | 0.0 | 2.16 Other | | 0.01309 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277202 ave 277202 max 277202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277202 Ave neighs/atom = 138.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.798401388414, Press = -0.66099529742178 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8087.8154 -8087.8154 -8162.3133 -8162.3133 288.31443 288.31443 23366.033 23366.033 94.472551 94.472551 85000 -8087.2636 -8087.2636 -8163.6877 -8163.6877 295.76905 295.76905 23367.118 23367.118 -106.45635 -106.45635 Loop time of 10.4931 on 1 procs for 1000 steps with 2000 atoms Performance: 8.234 ns/day, 2.915 hours/ns, 95.301 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.256 | 10.256 | 10.256 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054599 | 0.054599 | 0.054599 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14872 | 0.14872 | 0.14872 | 0.0 | 1.42 Other | | 0.03334 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277434 ave 277434 max 277434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277434 Ave neighs/atom = 138.717 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.807929236059, Press = -0.677894297593296 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8087.2636 -8087.2636 -8163.6877 -8163.6877 295.76905 295.76905 23367.118 23367.118 -106.45635 -106.45635 86000 -8087.6976 -8087.6976 -8165.2529 -8165.2529 300.14729 300.14729 23393.43 23393.43 -1904.1781 -1904.1781 Loop time of 8.70671 on 1 procs for 1000 steps with 2000 atoms Performance: 9.923 ns/day, 2.419 hours/ns, 114.854 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5293 | 8.5293 | 8.5293 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055558 | 0.055558 | 0.055558 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.088548 | 0.088548 | 0.088548 | 0.0 | 1.02 Other | | 0.03327 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277576 ave 277576 max 277576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277576 Ave neighs/atom = 138.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.843169559035, Press = -0.831097203992483 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8087.6976 -8087.6976 -8165.2529 -8165.2529 300.14729 300.14729 23393.43 23393.43 -1904.1781 -1904.1781 87000 -8088.8216 -8088.8216 -8164.0854 -8164.0854 291.27844 291.27844 23413.556 23413.556 -3371.2903 -3371.2903 Loop time of 8.27853 on 1 procs for 1000 steps with 2000 atoms Performance: 10.437 ns/day, 2.300 hours/ns, 120.794 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1422 | 8.1422 | 8.1422 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034453 | 0.034453 | 0.034453 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.088627 | 0.088627 | 0.088627 | 0.0 | 1.07 Other | | 0.0132 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276818 ave 276818 max 276818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276818 Ave neighs/atom = 138.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.8557256085, Press = -0.605242328938257 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8088.8216 -8088.8216 -8164.0854 -8164.0854 291.27844 291.27844 23413.556 23413.556 -3371.2903 -3371.2903 88000 -8088.3507 -8088.3507 -8164.9606 -8164.9606 296.48829 296.48829 23396.148 23396.148 -2070.3551 -2070.3551 Loop time of 9.27863 on 1 procs for 1000 steps with 2000 atoms Performance: 9.312 ns/day, 2.577 hours/ns, 107.775 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1006 | 9.1006 | 9.1006 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055033 | 0.055033 | 0.055033 | 0.0 | 0.59 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10951 | 0.10951 | 0.10951 | 0.0 | 1.18 Other | | 0.01349 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276900 ave 276900 max 276900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276900 Ave neighs/atom = 138.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891273018122, Press = -0.156503637210774 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8088.3507 -8088.3507 -8164.9606 -8164.9606 296.48829 296.48829 23396.148 23396.148 -2070.3551 -2070.3551 89000 -8089.8849 -8089.8849 -8165.6507 -8165.6507 293.22156 293.22156 23371.442 23371.442 -436.00163 -436.00163 Loop time of 9.45966 on 1 procs for 1000 steps with 2000 atoms Performance: 9.134 ns/day, 2.628 hours/ns, 105.712 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 | 9.2341 | 9.2341 | 9.2341 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063897 | 0.063897 | 0.063897 | 0.0 | 0.68 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14896 | 0.14896 | 0.14896 | 0.0 | 1.57 Other | | 0.01269 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276870 ave 276870 max 276870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276870 Ave neighs/atom = 138.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.887625251675, Press = 0.143500147548358 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8089.8849 -8089.8849 -8165.6507 -8165.6507 293.22156 293.22156 23371.442 23371.442 -436.00163 -436.00163 90000 -8086.6922 -8086.6922 -8162.6537 -8162.6537 293.97907 293.97907 23365.06 23365.06 92.552199 92.552199 Loop time of 9.32538 on 1 procs for 1000 steps with 2000 atoms Performance: 9.265 ns/day, 2.590 hours/ns, 107.234 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1074 | 9.1074 | 9.1074 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074502 | 0.074502 | 0.074502 | 0.0 | 0.80 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13063 | 0.13063 | 0.13063 | 0.0 | 1.40 Other | | 0.01285 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277148 ave 277148 max 277148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277148 Ave neighs/atom = 138.574 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897809746784, Press = -0.231728138700632 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8086.6922 -8086.6922 -8162.6537 -8162.6537 293.97907 293.97907 23365.06 23365.06 92.552199 92.552199 91000 -8090.307 -8090.307 -8165.1003 -8165.1003 289.4581 289.4581 23358.882 23358.882 147.35482 147.35482 Loop time of 9.8703 on 1 procs for 1000 steps with 2000 atoms Performance: 8.754 ns/day, 2.742 hours/ns, 101.314 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5848 | 9.5848 | 9.5848 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094644 | 0.094644 | 0.094644 | 0.0 | 0.96 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17782 | 0.17782 | 0.17782 | 0.0 | 1.80 Other | | 0.013 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277340 ave 277340 max 277340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277340 Ave neighs/atom = 138.67 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.906206671466, Press = -0.255582680324537 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8090.307 -8090.307 -8165.1003 -8165.1003 289.4581 289.4581 23358.882 23358.882 147.35482 147.35482 92000 -8088.0853 -8088.0853 -8164.1959 -8164.1959 294.55556 294.55556 23348.562 23348.562 1301.6612 1301.6612 Loop time of 11.7457 on 1 procs for 1000 steps with 2000 atoms Performance: 7.356 ns/day, 3.263 hours/ns, 85.137 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.456 | 11.456 | 11.456 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10884 | 0.10884 | 0.10884 | 0.0 | 0.93 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16787 | 0.16787 | 0.16787 | 0.0 | 1.43 Other | | 0.01267 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277262 ave 277262 max 277262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277262 Ave neighs/atom = 138.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.943101442194, Press = -0.271328165679327 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8088.0853 -8088.0853 -8164.1959 -8164.1959 294.55556 294.55556 23348.562 23348.562 1301.6612 1301.6612 93000 -8089.2153 -8089.2153 -8166.4089 -8166.4089 298.74747 298.74747 23329.18 23329.18 2287.0512 2287.0512 Loop time of 9.24184 on 1 procs for 1000 steps with 2000 atoms Performance: 9.349 ns/day, 2.567 hours/ns, 108.204 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0677 | 9.0677 | 9.0677 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033849 | 0.033849 | 0.033849 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12748 | 0.12748 | 0.12748 | 0.0 | 1.38 Other | | 0.01275 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277476 ave 277476 max 277476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277476 Ave neighs/atom = 138.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.942916522407, Press = -0.648415964257337 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8089.2153 -8089.2153 -8166.4089 -8166.4089 298.74747 298.74747 23329.18 23329.18 2287.0512 2287.0512 94000 -8087.3333 -8087.3333 -8163.8876 -8163.8876 296.27313 296.27313 23335.201 23335.201 2071.2967 2071.2967 Loop time of 11.2475 on 1 procs for 1000 steps with 2000 atoms Performance: 7.682 ns/day, 3.124 hours/ns, 88.909 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.993 | 10.993 | 10.993 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094242 | 0.094242 | 0.094242 | 0.0 | 0.84 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.12731 | 0.12731 | 0.12731 | 0.0 | 1.13 Other | | 0.03274 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277468 ave 277468 max 277468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277468 Ave neighs/atom = 138.734 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.940381991351, Press = -1.19767176862337 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8087.3333 -8087.3333 -8163.8876 -8163.8876 296.27313 296.27313 23335.201 23335.201 2071.2967 2071.2967 95000 -8093.3267 -8093.3267 -8167.2577 -8167.2577 286.12065 286.12065 23357.139 23357.139 -99.729152 -99.729152 Loop time of 12.1897 on 1 procs for 1000 steps with 2000 atoms Performance: 7.088 ns/day, 3.386 hours/ns, 82.037 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.932 | 11.932 | 11.932 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074662 | 0.074662 | 0.074662 | 0.0 | 0.61 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16964 | 0.16964 | 0.16964 | 0.0 | 1.39 Other | | 0.01325 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277776 ave 277776 max 277776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277776 Ave neighs/atom = 138.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.927157466463, Press = -1.12000422781795 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8093.3267 -8093.3267 -8167.2577 -8167.2577 286.12065 286.12065 23357.139 23357.139 -99.729152 -99.729152 96000 -8086.4172 -8086.4172 -8162.5878 -8162.5878 294.7882 294.7882 23382.626 23382.626 -1102.0911 -1102.0911 Loop time of 11.9489 on 1 procs for 1000 steps with 2000 atoms Performance: 7.231 ns/day, 3.319 hours/ns, 83.690 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.713 | 11.713 | 11.713 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055175 | 0.055175 | 0.055175 | 0.0 | 0.46 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.14786 | 0.14786 | 0.14786 | 0.0 | 1.24 Other | | 0.03306 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277258 ave 277258 max 277258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277258 Ave neighs/atom = 138.629 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924700939751, Press = -0.958717795153931 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8086.4172 -8086.4172 -8162.5878 -8162.5878 294.7882 294.7882 23382.626 23382.626 -1102.0911 -1102.0911 97000 -8090.9416 -8090.9416 -8166.4276 -8166.4276 292.13876 292.13876 23371.144 23371.144 -746.0494 -746.0494 Loop time of 10.7097 on 1 procs for 1000 steps with 2000 atoms Performance: 8.067 ns/day, 2.975 hours/ns, 93.374 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.344 | 10.344 | 10.344 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094385 | 0.094385 | 0.094385 | 0.0 | 0.88 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25828 | 0.25828 | 0.25828 | 0.0 | 2.41 Other | | 0.01329 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277260 ave 277260 max 277260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277260 Ave neighs/atom = 138.63 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.934757359506, Press = -0.594949085887398 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8090.9416 -8090.9416 -8166.4276 -8166.4276 292.13876 292.13876 23371.144 23371.144 -746.0494 -746.0494 98000 -8087.6941 -8087.6941 -8164.2995 -8164.2995 296.47078 296.47078 23375.749 23375.749 -779.36031 -779.36031 Loop time of 12.0938 on 1 procs for 1000 steps with 2000 atoms Performance: 7.144 ns/day, 3.359 hours/ns, 82.687 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.917 | 11.917 | 11.917 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034739 | 0.034739 | 0.034739 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12899 | 0.12899 | 0.12899 | 0.0 | 1.07 Other | | 0.01289 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277054 ave 277054 max 277054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277054 Ave neighs/atom = 138.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.96370809057, Press = -0.448598167470599 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8087.6941 -8087.6941 -8164.2995 -8164.2995 296.47078 296.47078 23375.749 23375.749 -779.36031 -779.36031 99000 -8088.3803 -8088.3803 -8163.5462 -8163.5462 290.89973 290.89973 23361.852 23361.852 295.08639 295.08639 Loop time of 11.1888 on 1 procs for 1000 steps with 2000 atoms Performance: 7.722 ns/day, 3.108 hours/ns, 89.375 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.923 | 10.923 | 10.923 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084503 | 0.084503 | 0.084503 | 0.0 | 0.76 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14791 | 0.14791 | 0.14791 | 0.0 | 1.32 Other | | 0.03304 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277170 ave 277170 max 277170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277170 Ave neighs/atom = 138.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.980579837203, Press = -0.551237471519673 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8088.3803 -8088.3803 -8163.5462 -8163.5462 290.89973 290.89973 23361.852 23361.852 295.08639 295.08639 100000 -8089.3076 -8089.3076 -8165.332 -8165.332 294.22203 294.22203 23357.565 23357.565 270.01638 270.01638 Loop time of 9.95942 on 1 procs for 1000 steps with 2000 atoms Performance: 8.675 ns/day, 2.767 hours/ns, 100.407 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7325 | 9.7325 | 9.7325 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035376 | 0.035376 | 0.035376 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17749 | 0.17749 | 0.17749 | 0.0 | 1.78 Other | | 0.01406 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277542 ave 277542 max 277542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277542 Ave neighs/atom = 138.771 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.972941238432, Press = -0.406071772857532 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8089.3076 -8089.3076 -8165.332 -8165.332 294.22203 294.22203 23357.565 23357.565 270.01638 270.01638 101000 -8085.1471 -8085.1471 -8162.6238 -8162.6238 299.84306 299.84306 23363.656 23363.656 170.64511 170.64511 Loop time of 10.6267 on 1 procs for 1000 steps with 2000 atoms Performance: 8.130 ns/day, 2.952 hours/ns, 94.103 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.391 | 10.391 | 10.391 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034735 | 0.034735 | 0.034735 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16782 | 0.16782 | 0.16782 | 0.0 | 1.58 Other | | 0.03301 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277286 ave 277286 max 277286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277286 Ave neighs/atom = 138.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.996986777232, Press = -0.485486906556642 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8085.1471 -8085.1471 -8162.6238 -8162.6238 299.84306 299.84306 23363.656 23363.656 170.64511 170.64511 102000 -8090.6398 -8090.6398 -8166.5733 -8166.5733 293.87052 293.87052 23351.576 23351.576 682.56739 682.56739 Loop time of 11.0873 on 1 procs for 1000 steps with 2000 atoms Performance: 7.793 ns/day, 3.080 hours/ns, 90.193 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.874 | 10.874 | 10.874 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054395 | 0.054395 | 0.054395 | 0.0 | 0.49 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.14625 | 0.14625 | 0.14625 | 0.0 | 1.32 Other | | 0.01249 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277596 ave 277596 max 277596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277596 Ave neighs/atom = 138.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.00597138826, Press = -0.620707113862797 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8090.6398 -8090.6398 -8166.5733 -8166.5733 293.87052 293.87052 23351.576 23351.576 682.56739 682.56739 103000 -8088.8956 -8088.8956 -8164.7512 -8164.7512 293.56893 293.56893 23327.729 23327.729 2792.1826 2792.1826 Loop time of 10.3283 on 1 procs for 1000 steps with 2000 atoms Performance: 8.365 ns/day, 2.869 hours/ns, 96.821 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.135 | 10.135 | 10.135 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053575 | 0.053575 | 0.053575 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12663 | 0.12663 | 0.12663 | 0.0 | 1.23 Other | | 0.01274 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277504 ave 277504 max 277504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277504 Ave neighs/atom = 138.752 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.026581101663, Press = -1.26584545045766 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8088.8956 -8088.8956 -8164.7512 -8164.7512 293.56893 293.56893 23327.729 23327.729 2792.1826 2792.1826 104000 -8086.4499 -8086.4499 -8164.2894 -8164.2894 301.24684 301.24684 23361.335 23361.335 195.52641 195.52641 Loop time of 9.13257 on 1 procs for 1000 steps with 2000 atoms Performance: 9.461 ns/day, 2.537 hours/ns, 109.498 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9586 | 8.9586 | 8.9586 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034342 | 0.034342 | 0.034342 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12682 | 0.12682 | 0.12682 | 0.0 | 1.39 Other | | 0.01275 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277908 ave 277908 max 277908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277908 Ave neighs/atom = 138.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.044790365681, Press = -1.37880035671479 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8086.4499 -8086.4499 -8164.2894 -8164.2894 301.24684 301.24684 23361.335 23361.335 195.52641 195.52641 105000 -8090.3493 -8090.3493 -8166.2869 -8166.2869 293.88663 293.88663 23393.399 23393.399 -2226.4577 -2226.4577 Loop time of 10.4655 on 1 procs for 1000 steps with 2000 atoms Performance: 8.256 ns/day, 2.907 hours/ns, 95.552 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.231 | 10.231 | 10.231 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07386 | 0.07386 | 0.07386 | 0.0 | 0.71 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12816 | 0.12816 | 0.12816 | 0.0 | 1.22 Other | | 0.03274 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277604 ave 277604 max 277604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277604 Ave neighs/atom = 138.802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.064393649919, Press = -0.903858813938328 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8090.3493 -8090.3493 -8166.2869 -8166.2869 293.88663 293.88663 23393.399 23393.399 -2226.4577 -2226.4577 106000 -8086.2909 -8086.2909 -8163.3562 -8163.3562 298.25086 298.25086 23387.873 23387.873 -1195.6178 -1195.6178 Loop time of 10.1223 on 1 procs for 1000 steps with 2000 atoms Performance: 8.536 ns/day, 2.812 hours/ns, 98.791 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 | 9.8059 | 9.8059 | 9.8059 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13496 | 0.13496 | 0.13496 | 0.0 | 1.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1684 | 0.1684 | 0.1684 | 0.0 | 1.66 Other | | 0.01305 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276898 ave 276898 max 276898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276898 Ave neighs/atom = 138.449 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.073012798201, Press = -0.599209924627585 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8086.2909 -8086.2909 -8163.3562 -8163.3562 298.25086 298.25086 23387.873 23387.873 -1195.6178 -1195.6178 107000 -8094.4574 -8094.4574 -8168.9349 -8168.9349 288.2355 288.2355 23378.15 23378.15 -1309.5462 -1309.5462 Loop time of 7.69 on 1 procs for 1000 steps with 2000 atoms Performance: 11.235 ns/day, 2.136 hours/ns, 130.039 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5157 | 7.5157 | 7.5157 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05484 | 0.05484 | 0.05484 | 0.0 | 0.71 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10675 | 0.10675 | 0.10675 | 0.0 | 1.39 Other | | 0.01273 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277078 ave 277078 max 277078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277078 Ave neighs/atom = 138.539 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.069462580542, Press = -0.232255720220347 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8094.4574 -8094.4574 -8168.9349 -8168.9349 288.2355 288.2355 23378.15 23378.15 -1309.5462 -1309.5462 108000 -8087.4759 -8087.4759 -8163.1755 -8163.1755 292.96516 292.96516 23372.422 23372.422 -422.42503 -422.42503 Loop time of 9.57156 on 1 procs for 1000 steps with 2000 atoms Performance: 9.027 ns/day, 2.659 hours/ns, 104.476 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 | 9.3348 | 9.3348 | 9.3348 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035016 | 0.035016 | 0.035016 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16862 | 0.16862 | 0.16862 | 0.0 | 1.76 Other | | 0.03309 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276910 ave 276910 max 276910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276910 Ave neighs/atom = 138.455 Neighbor list builds = 0 Dangerous builds = 0 23365.1397388218 LAMMPS calculation completed