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 = 0.000283003 secs Initial system volume: 23279.1153807964 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 23279.115 23279.115 3949.7395 3949.7395 1000 -8066.9646 -8066.9646 -8147.5701 -8147.5701 311.95136 311.95136 23388.022 23388.022 -138.77019 -138.77019 Loop time of 25.8823 on 1 procs for 1000 steps with 2000 atoms Performance: 3.338 ns/day, 7.190 hours/ns, 38.636 timesteps/s 22.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.254 | 25.254 | 25.254 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14577 | 0.14577 | 0.14577 | 0.0 | 0.56 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.43945 | 0.43945 | 0.43945 | 0.0 | 1.70 Other | | 0.04335 | | | 0.17 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 311.95136 311.95136 23388.022 23388.022 -138.77019 -138.77019 2000 -8067.406 -8067.406 -8151.8256 -8151.8256 326.7127 326.7127 23373.824 23373.824 1005.8916 1005.8916 Loop time of 26.5258 on 1 procs for 1000 steps with 2000 atoms Performance: 3.257 ns/day, 7.368 hours/ns, 37.699 timesteps/s 23.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.909 | 25.909 | 25.909 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066746 | 0.066746 | 0.066746 | 0.0 | 0.25 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.48609 | 0.48609 | 0.48609 | 0.0 | 1.83 Other | | 0.06369 | | | 0.24 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 326.7127 326.7127 23373.824 23373.824 1005.8916 1005.8916 3000 -8067.6418 -8067.6418 -8151.4449 -8151.4449 324.32646 324.32646 23397.431 23397.431 -898.65449 -898.65449 Loop time of 28.413 on 1 procs for 1000 steps with 2000 atoms Performance: 3.041 ns/day, 7.892 hours/ns, 35.195 timesteps/s 22.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.672 | 27.672 | 27.672 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12757 | 0.12757 | 0.12757 | 0.0 | 0.45 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.56879 | 0.56879 | 0.56879 | 0.0 | 2.00 Other | | 0.04439 | | | 0.16 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 324.32646 324.32646 23397.431 23397.431 -898.65449 -898.65449 4000 -8066.5247 -8066.5247 -8154.0573 -8154.0573 338.76005 338.76005 23352.223 23352.223 2803.6616 2803.6616 Loop time of 27.4562 on 1 procs for 1000 steps with 2000 atoms Performance: 3.147 ns/day, 7.627 hours/ns, 36.422 timesteps/s 22.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.83 | 26.83 | 26.83 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21598 | 0.21598 | 0.21598 | 0.0 | 0.79 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.33637 | 0.33637 | 0.33637 | 0.0 | 1.23 Other | | 0.07346 | | | 0.27 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 338.76005 338.76005 23352.223 23352.223 2803.6616 2803.6616 5000 -8068.1393 -8068.1393 -8155.4632 -8155.4632 337.95221 337.95221 23435.806 23435.806 -3212.1254 -3212.1254 Loop time of 25.3628 on 1 procs for 1000 steps with 2000 atoms Performance: 3.407 ns/day, 7.045 hours/ns, 39.428 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.686 | 24.686 | 24.686 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22608 | 0.22608 | 0.22608 | 0.0 | 0.89 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.43742 | 0.43742 | 0.43742 | 0.0 | 1.72 Other | | 0.01346 | | | 0.05 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 = 333.563119677181, Press = -122.450633945128 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 337.95221 337.95221 23435.806 23435.806 -3212.1254 -3212.1254 6000 -8065.912 -8065.912 -8152.29 -8152.29 334.29166 334.29166 23333.262 23333.262 3412.8127 3412.8127 Loop time of 25.556 on 1 procs for 1000 steps with 2000 atoms Performance: 3.381 ns/day, 7.099 hours/ns, 39.130 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.953 | 24.953 | 24.953 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1265 | 0.1265 | 0.1265 | 0.0 | 0.49 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.43251 | 0.43251 | 0.43251 | 0.0 | 1.69 Other | | 0.04366 | | | 0.17 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 = 332.358237774065, Press = -16.4343357171872 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 -8152.29 334.29166 334.29166 23333.262 23333.262 3412.8127 3412.8127 7000 -8064.0745 -8064.0745 -8147.9905 -8147.9905 324.76327 324.76327 23412.486 23412.486 -1422.671 -1422.671 Loop time of 25.5295 on 1 procs for 1000 steps with 2000 atoms Performance: 3.384 ns/day, 7.092 hours/ns, 39.170 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.057 | 25.057 | 25.057 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12613 | 0.12613 | 0.12613 | 0.0 | 0.49 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.27256 | 0.27256 | 0.27256 | 0.0 | 1.07 Other | | 0.07339 | | | 0.29 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 = 332.39881077672, Press = 6.35171747238901 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 -8064.0745 -8064.0745 -8147.9905 -8147.9905 324.76327 324.76327 23412.486 23412.486 -1422.671 -1422.671 8000 -8068.6487 -8068.6487 -8152.0471 -8152.0471 322.76049 322.76049 23382.017 23382.017 171.98323 171.98323 Loop time of 24.231 on 1 procs for 1000 steps with 2000 atoms Performance: 3.566 ns/day, 6.731 hours/ns, 41.269 timesteps/s 25.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.47 | 23.47 | 23.47 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15608 | 0.15608 | 0.15608 | 0.0 | 0.64 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4913 | 0.4913 | 0.4913 | 0.0 | 2.03 Other | | 0.1141 | | | 0.47 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 = 333.381546746871, Press = 2.91330300295959 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 -8068.6487 -8068.6487 -8152.0471 -8152.0471 322.76049 322.76049 23382.017 23382.017 171.98323 171.98323 9000 -8061.8302 -8061.8302 -8149.3239 -8149.3239 338.60943 338.60943 23409.792 23409.792 -945.24276 -945.24276 Loop time of 23.136 on 1 procs for 1000 steps with 2000 atoms Performance: 3.734 ns/day, 6.427 hours/ns, 43.223 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 | 22.618 | 22.618 | 22.618 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12483 | 0.12483 | 0.12483 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32005 | 0.32005 | 0.32005 | 0.0 | 1.38 Other | | 0.07361 | | | 0.32 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 = 333.839816774572, Press = 0.0973112439096447 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 -8061.8302 -8061.8302 -8149.3239 -8149.3239 338.60943 338.60943 23409.792 23409.792 -945.24276 -945.24276 10000 -8069.0374 -8069.0374 -8153.8011 -8153.8011 328.04432 328.04432 23370.903 23370.903 832.64692 832.64692 Loop time of 23.5934 on 1 procs for 1000 steps with 2000 atoms Performance: 3.662 ns/day, 6.554 hours/ns, 42.385 timesteps/s 25.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.041 | 23.041 | 23.041 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10939 | 0.10939 | 0.10939 | 0.0 | 0.46 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.40943 | 0.40943 | 0.40943 | 0.0 | 1.74 Other | | 0.0332 | | | 0.14 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 = 334.02258226783, Press = -0.926001143336041 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 -8069.0374 -8069.0374 -8153.8011 -8153.8011 328.04432 328.04432 23370.903 23370.903 832.64692 832.64692 11000 -8067.3967 -8067.3967 -8150.9158 -8150.9158 323.22738 323.22738 23432.497 23432.497 -2775.7681 -2775.7681 Loop time of 24.0575 on 1 procs for 1000 steps with 2000 atoms Performance: 3.591 ns/day, 6.683 hours/ns, 41.567 timesteps/s 25.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.573 | 23.573 | 23.573 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096491 | 0.096491 | 0.096491 | 0.0 | 0.40 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.35223 | 0.35223 | 0.35223 | 0.0 | 1.46 Other | | 0.03594 | | | 0.15 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 = 333.822441773395, Press = 3.95880270727275 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 -8067.3967 -8067.3967 -8150.9158 -8150.9158 323.22738 323.22738 23432.497 23432.497 -2775.7681 -2775.7681 12000 -8069.8768 -8069.8768 -8156.9913 -8156.9913 337.14206 337.14206 23353.977 23353.977 1921.0626 1921.0626 Loop time of 26.1546 on 1 procs for 1000 steps with 2000 atoms Performance: 3.303 ns/day, 7.265 hours/ns, 38.234 timesteps/s 24.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.397 | 25.397 | 25.397 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13741 | 0.13741 | 0.13741 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.55659 | 0.55659 | 0.55659 | 0.0 | 2.13 Other | | 0.06368 | | | 0.24 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: 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 = 333.278025049681, Press = 0.504473034939095 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 -8069.8768 -8069.8768 -8156.9913 -8156.9913 337.14206 337.14206 23353.977 23353.977 1921.0626 1921.0626 13000 -8067.1651 -8067.1651 -8153.3937 -8153.3937 333.71375 333.71375 23421.495 23421.495 -2181.2351 -2181.2351 Loop time of 25.7108 on 1 procs for 1000 steps with 2000 atoms Performance: 3.360 ns/day, 7.142 hours/ns, 38.894 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.04 | 25.04 | 25.04 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24194 | 0.24194 | 0.24194 | 0.0 | 0.94 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.39334 | 0.39334 | 0.39334 | 0.0 | 1.53 Other | | 0.03519 | | | 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: 277748 ave 277748 max 277748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277748 Ave neighs/atom = 138.874 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.204503336284, Press = 2.83509118357393 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 -8067.1651 -8067.1651 -8153.3937 -8153.3937 333.71375 333.71375 23421.495 23421.495 -2181.2351 -2181.2351 14000 -8064.6337 -8064.6337 -8152.781 -8152.781 341.13916 341.13916 23345.068 23345.068 2813.4398 2813.4398 Loop time of 25.3417 on 1 procs for 1000 steps with 2000 atoms Performance: 3.409 ns/day, 7.039 hours/ns, 39.461 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.689 | 24.689 | 24.689 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19661 | 0.19661 | 0.19661 | 0.0 | 0.78 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4431 | 0.4431 | 0.4431 | 0.0 | 1.75 Other | | 0.01325 | | | 0.05 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: 277686 ave 277686 max 277686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277686 Ave neighs/atom = 138.843 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.342025403267, Press = 1.38728773267867 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 -8064.6337 -8064.6337 -8152.781 -8152.781 341.13916 341.13916 23345.068 23345.068 2813.4398 2813.4398 15000 -8068.6178 -8068.6178 -8152.5922 -8152.5922 324.98977 324.98977 23424.433 23424.433 -2773.3664 -2773.3664 Loop time of 25.0767 on 1 procs for 1000 steps with 2000 atoms Performance: 3.445 ns/day, 6.966 hours/ns, 39.878 timesteps/s 24.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.575 | 24.575 | 24.575 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037202 | 0.037202 | 0.037202 | 0.0 | 0.15 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.45129 | 0.45129 | 0.45129 | 0.0 | 1.80 Other | | 0.01324 | | | 0.05 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: 278352 ave 278352 max 278352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278352 Ave neighs/atom = 139.176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.526113148028, Press = 2.0041144824967 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 -8068.6178 -8068.6178 -8152.5922 -8152.5922 324.98977 324.98977 23424.433 23424.433 -2773.3664 -2773.3664 16000 -8065.457 -8065.457 -8152.8808 -8152.8808 338.33922 338.33922 23342.005 23342.005 3444.3976 3444.3976 Loop time of 24.9845 on 1 procs for 1000 steps with 2000 atoms Performance: 3.458 ns/day, 6.940 hours/ns, 40.025 timesteps/s 24.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.374 | 24.374 | 24.374 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16682 | 0.16682 | 0.16682 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.43062 | 0.43062 | 0.43062 | 0.0 | 1.72 Other | | 0.01327 | | | 0.05 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: 277700 ave 277700 max 277700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277700 Ave neighs/atom = 138.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.48387653154, Press = -2.55870992215601 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 -8065.457 -8065.457 -8152.8808 -8152.8808 338.33922 338.33922 23342.005 23342.005 3444.3976 3444.3976 17000 -8069.3016 -8069.3016 -8154.481 -8154.481 329.65313 329.65313 23409.112 23409.112 -1522.461 -1522.461 Loop time of 25.1911 on 1 procs for 1000 steps with 2000 atoms Performance: 3.430 ns/day, 6.998 hours/ns, 39.697 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.587 | 24.587 | 24.587 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15705 | 0.15705 | 0.15705 | 0.0 | 0.62 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.40396 | 0.40396 | 0.40396 | 0.0 | 1.60 Other | | 0.04351 | | | 0.17 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: 278790 ave 278790 max 278790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278790 Ave neighs/atom = 139.395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.686474817564, Press = 5.35344859374602 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 -8069.3016 -8069.3016 -8154.481 -8154.481 329.65313 329.65313 23409.112 23409.112 -1522.461 -1522.461 18000 -8067.021 -8067.021 -8152.4994 -8152.4994 330.81044 330.81044 23365.619 23365.619 1495.6196 1495.6196 Loop time of 23.4666 on 1 procs for 1000 steps with 2000 atoms Performance: 3.682 ns/day, 6.518 hours/ns, 42.614 timesteps/s 26.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.905 | 22.905 | 22.905 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16567 | 0.16567 | 0.16567 | 0.0 | 0.71 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.28157 | 0.28157 | 0.28157 | 0.0 | 1.20 Other | | 0.1139 | | | 0.49 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: 277590 ave 277590 max 277590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277590 Ave neighs/atom = 138.795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.624301150638, Press = -1.22027116594044 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 -8067.021 -8067.021 -8152.4994 -8152.4994 330.81044 330.81044 23365.619 23365.619 1495.6196 1495.6196 19000 -8071.0373 -8071.0373 -8154.3146 -8154.3146 322.29178 322.29178 23397.523 23397.523 -1056.5079 -1056.5079 Loop time of 25.0078 on 1 procs for 1000 steps with 2000 atoms Performance: 3.455 ns/day, 6.947 hours/ns, 39.987 timesteps/s 24.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.492 | 24.492 | 24.492 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14631 | 0.14631 | 0.14631 | 0.0 | 0.59 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.29586 | 0.29586 | 0.29586 | 0.0 | 1.18 Other | | 0.07385 | | | 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: 278098 ave 278098 max 278098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278098 Ave neighs/atom = 139.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 3emp = 312.583328956311, Press = -2.61494042811621 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 -8077.2871 -8077.2871 -8158.7176 -8158.7176 315.14447 315.14447 23389.659 23389.659 -812.7934 -812.7934 20000 -8081.43 -8081.43 -8160.1065 -8160.1065 304.48593 304.48593 23360.826 23360.826 733.41642 733.41642 Loop time of 25.5689 on 1 procs for 1000 steps with 2000 atoms Performance: 3.379 ns/day, 7.102 hours/ns, 39.110 timesteps/s 23.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.08 | 25.08 | 25.08 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19525 | 0.19525 | 0.19525 | 0.0 | 0.76 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25035 | 0.25035 | 0.25035 | 0.0 | 0.98 Other | | 0.04318 | | | 0.17 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: 277396 ave 277396 max 277396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277396 Ave neighs/atom = 138.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.494622173025, Press = -1.89939382259266 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 -8081.43 -8081.43 -8160.1065 -8160.1065 304.48593 304.48593 23360.826 23360.826 733.41642 733.41642 21000 -8077.8818 -8077.8818 -8156.3981 -8156.3981 303.86625 303.86625 23365.015 23365.015 1114.7551 1114.7551 Loop time of 26.0954 on 1 procs for 1000 steps with 2000 atoms Performance: 3.311 ns/day, 7.249 hours/ns, 38.321 timesteps/s 24.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.288 | 25.288 | 25.288 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2468 | 0.2468 | 0.2468 | 0.0 | 0.95 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.54676 | 0.54676 | 0.54676 | 0.0 | 2.10 Other | | 0.01382 | | | 0.05 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: 277666 ave 277666 max 277666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277666 Ave neighs/atom = 138.833 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.440138413658, Press = -3.32150188841042 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 -8077.8818 -8077.8818 -8156.3981 -8156.3981 303.86625 303.86625 23365.015 23365.015 1114.7551 1114.7551 22000 -8078.7541 -8078.7541 -8159.8376 -8159.8376 313.80145 313.80145 23378.379 23378.379 -395.31852 -395.31852 Loop time of 24.3125 on 1 procs for 1000 steps with 2000 atoms Performance: 3.554 ns/day, 6.753 hours/ns, 41.131 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.693 | 23.693 | 23.693 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15531 | 0.15531 | 0.15531 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.42058 | 0.42058 | 0.42058 | 0.0 | 1.73 Other | | 0.04326 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 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: 278028 ave 278028 max 278028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278028 Ave neighs/atom = 139.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.309445660812, Press = -6.17613369784425 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 -8078.7541 -8078.7541 -8159.8376 -8159.8376 313.80145 313.80145 23378.379 23378.379 -395.31852 -395.31852 23000 -8077.2471 -8077.2471 -8157.849 -8157.849 311.9374 311.9374 23401.468 23401.468 -1508.7305 -1508.7305 Loop time of 23.0501 on 1 procs for 1000 steps with 2000 atoms Performance: 3.748 ns/day, 6.403 hours/ns, 43.384 timesteps/s 26.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.582 | 22.582 | 22.582 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18548 | 0.18548 | 0.18548 | 0.0 | 0.80 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26931 | 0.26931 | 0.26931 | 0.0 | 1.17 Other | | 0.01307 | | | 0.06 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: 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 = 312.340803207369, Press = -2.52210325575265 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 -8077.2471 -8077.2471 -8157.849 -8157.849 311.9374 311.9374 23401.468 23401.468 -1508.7305 -1508.7305 24000 -8078.4832 -8078.4832 -8160.6534 -8160.6534 318.0072 318.0072 23350.777 23350.777 1711.3368 1711.3368 Loop time of 22.9325 on 1 procs for 1000 steps with 2000 atoms Performance: 3.768 ns/day, 6.370 hours/ns, 43.606 timesteps/s 26.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.292 | 22.292 | 22.292 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14595 | 0.14595 | 0.14595 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.48061 | 0.48061 | 0.48061 | 0.0 | 2.10 Other | | 0.01341 | | | 0.06 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 Histogra 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277210 ave 277210 max 277210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277210 Ave neighs/atom = 138.605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.119465426651, Press = 0.607723187551346 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 -8101.0511 -8101.0511 -8170.5528 -8170.5528 268.97904 268.97904 23364.78 23364.78 -709.45664 -709.45664 25000 -8099.2368 -8099.2368 -8168.545 -8168.545 268.23002 268.23002 23367.508 23367.508 -793.37249 -793.37249 Loop time of 22.1642 on 1 procs for 1000 steps with 2000 atoms Performance: 3.898 ns/day, 6.157 hours/ns, 45.118 timesteps/s 28.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.759 | 21.759 | 21.759 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057838 | 0.057838 | 0.057838 | 0.0 | 0.26 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2941 | 0.2941 | 0.2941 | 0.0 | 1.33 Other | | 0.05364 | | | 0.24 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: 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 = 272.986254565362, Press = -0.757063884143368 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 -8099.2368 -8099.2368 -8168.545 -8168.545 268.23002 268.23002 23367.508 23367.508 -793.37249 -793.37249 26000 -8101.8568 -8101.8568 -8170.8198 -8170.8198 266.89426 266.89426 23360.309 23360.309 -592.15067 -592.15067 Loop time of 21.4555 on 1 procs for 1000 steps with 2000 atoms Performance: 4.027 ns/day, 5.960 hours/ns, 46.608 timesteps/s 28.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.984 | 20.984 | 20.984 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11599 | 0.11599 | 0.11599 | 0.0 | 0.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30202 | 0.30202 | 0.30202 | 0.0 | 1.41 Other | | 0.05338 | | | 0.25 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: 276932 ave 276932 max 276932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276932 Ave neighs/atom = 138.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.971693102586, Press = -1.6819005415957 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 -8101.8568 -8101.8568 -8170.8198 -8170.8198 266.89426 266.89426 23360.309 23360.309 -592.15067 -592.15067 27000 -8095.0025 -8095.0025 -8167.3715 -8167.3715 280.07556 280.07556 23352.106 23352.106 835.13848 835.13848 Loop time of 21.2214 on 1 procs for 1000 steps with 2000 atoms Performance: 4.071 ns/day, 5.895 hours/ns, 47.122 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.56 | 20.56 | 20.56 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04491 | 0.04491 | 0.04491 | 0.0 | 0.21 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.49097 | 0.49097 | 0.49097 | 0.0 | 2.31 Other | | 0.1251 | | | 0.59 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: 276884 ave 276884 max 276884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276884 Ave neighs/atom = 138.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.032819608209, Press = -2.29079432513651 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 -8095.0025 -8095.0025 -8167.3715 -8167.3715 280.07556 280.07556 23352.106 23352.106 835.13848 835.13848 28000 -8100.6732 -8100.6732 -8170.8035 -8170.8035 271.4113 271.4113 23307.884 23307.884 3367.8528 3367.8528 Loop time of 20.6397 on 1 procs for 1000 steps with 2000 atoms Performance: 4.186 ns/day, 5.733 hours/ns, 48.450 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 | 20.241 | 20.241 | 20.241 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10537 | 0.10537 | 0.10537 | 0.0 | 0.51 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.28011 | 0.28011 | 0.28011 | 0.0 | 1.36 Other | | 0.01307 | | | 0.06 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: 277146 ave 277146 max 277146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277146 Ave neighs/atom = 138.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.099449311732, Press = -1.71170421989699 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 -8100.6732 -8100.6732 -8170.8035 -8170.8035 271.4113 271.4113 23307.884 23307.884 3367.8528 3367.8528 29000 -8103.6878 -8103.6878 -8171.5979 -8171.5979 262.8191 262.8191 23325.477 23325.477 1918.3029 1918.3029 Loop time of 19.9866 on 1 procs for 1000 steps with 2000 atoms Performance: 4.323 ns/day, 5.552 hours/ns, 50.034 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 | 19.435 | 19.435 | 19.435 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065887 | 0.065887 | 0.065887 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.43248 | 0.43248 | 0.43248 | 0.0 | 2.16 Other | | 0.05353 | | | 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: 277268 ave 277268 max 277268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277268 Ave neighs/atom = 138.634 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.089825144267, Press = 1.4890652276301 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 -8103.6878 -8103.6878 -8171.5979 -8171.5979 262.8191 262.8191 23325.477 23325.477 1918.3029 1918.3029 30000 -8098.2098 -8098.2098 -8170.0091 -8170.0091 277.87051 277.87051 23372.377 23372.377 -942.33251 -942.33251 Loop time of 20.5469 on 1 procs for 1000 steps with 2000 atoms Performance: 4.205 ns/day, 5.707 hours/ns, 48.669 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.206 | 20.206 | 20.206 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099241 | 0.099241 | 0.099241 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20721 | 0.20721 | 0.20721 | 0.0 | 1.01 Other | | 0.03424 | | | 0.17 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: 277144 ave 277144 max 277144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277144 Ave neighs/atom = 138.572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.026096477415, Press = 0.501137296846091 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 -8098.2098 -8098.2098 -8170.0091 -8170.0091 277.87051 277.87051 23372.377 23372.377 -942.33251 -942.33251 31000 -8098.6897 -8098.6897 -8169.2993 -8169.2993 273.26643 273.26643 23368.06 23368.06 -810.41213 -810.41213 Loop time of 20.6156 on 1 procs for 1000 steps with 2000 atoms Performance: 4.191 ns/day, 5.727 hours/ns, 48.507 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.043 | 20.043 | 20.043 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12653 | 0.12653 | 0.12653 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.37238 | 0.37238 | 0.37238 | 0.0 | 1.81 Other | | 0.0736 | | | 0.36 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: 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 = 272.956788825038, Press = 0.802530715256473 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 -8098.6897 -8098.6897 -8169.2993 -8169.2993 273.26643 273.26643 23368.06 23368.06 -810.41213 -810.41213 32000 -8101.06 -8101.06 -8172.68 -8172.68 277.17677 277.17677 23388.434 23388.434 -2417.9176 -2417.9176 Loop time of 20.4123 on 1 procs for 1000 steps with 2000 atoms Performance: 4.233 ns/day, 5.670 hours/ns, 48.990 timesteps/s 29.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.797 | 19.797 | 19.797 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1199 | 0.1199 | 0.1199 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.46209 | 0.46209 | 0.46209 | 0.0 | 2.26 Other | | 0.03338 | | | 0.16 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: 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 = 272.905604556344, Press = 0.000422981708116959 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 -8101.06 -8101.06 -8172.68 -8172.68 277.17677 277.17677 23388.434 23388.434 -2417.9176 -2417.9176 33000 -8099.8815 -8099.8815 -8170.9476 -8170.9476 275.03323 275.03323 23393.7 23393.7 -2760.0317 -2760.0317 Loop time of 18.6265 on 1 procs for 1000 steps with 2000 atoms Performance: 4.639 ns/day, 5.174 hours/ns, 53.687 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.128 | 18.128 | 18.128 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15501 | 0.15501 | 0.15501 | 0.0 | 0.83 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.30026 | 0.30026 | 0.30026 | 0.0 | 1.61 Other | | 0.04318 | | | 0.23 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: 276308 ave 276308 max 276308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276308 Ave neighs/atom = 138.154 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.904984673884, Press = -2.91358560584723 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 -8099.8815 -8099.8815 -8170.9476 -8170.9476 275.03323 275.03323 23393.7 23393.7 -2760.0317 -2760.0317 34000 -8102.1585 -8102.1585 -8170.7059 -8170.7059 265.28532 265.28532 23338.923 23338.923 979.10033 979.10033 Loop time of 19.2438 on 1 procs for 1000 steps with 2000 atoms Performance: 4.490 ns/day, 5.345 hours/ns, 51.965 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.805 | 18.805 | 18.805 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11495 | 0.11495 | 0.11495 | 0.0 | 0.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25955 | 0.25955 | 0.25955 | 0.0 | 1.35 Other | | 0.06377 | | | 0.33 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: 276492 ave 276492 max 276492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276492 Ave neighs/atom = 138.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.820090316162, Press = -1.41721641320213 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 -8102.1585 -8102.1585 -8170.7059 -8170.7059 265.28532 265.28532 23338.923 23338.923 979.10033 979.10033 35000 -8099.4504 -8099.4504 -8170.1174 -8170.1174 273.48859 273.48859 23337.396 23337.396 1557.3253 1557.3253 Loop time of 19.3116 on 1 procs for 1000 steps with 2000 atoms Performance: 4.474 ns/day, 5.364 hours/ns, 51.782 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.861 | 18.861 | 18.861 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20595 | 0.20595 | 0.20595 | 0.0 | 1.07 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21217 | 0.21217 | 0.21217 | 0.0 | 1.10 Other | | 0.03283 | | | 0.17 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: 276944 ave 276944 max 276944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276944 Ave neighs/atom = 138.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.806087045787, Press = -0.203088145299433 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 -8099.4504 -8099.4504 -8170.1174 -8170.1174 273.48859 273.48859 23337.396 23337.396 1557.3253 1557.3253 36000 -8101.1551 -8101.1551 -8172.1801 -8172.1801 274.87403 274.87403 23344.769 23344.769 605.40924 605.40924 Loop time of 19.1732 on 1 procs for 1000 steps with 2000 atoms Performance: 4.506 ns/day, 5.326 hours/ns, 52.156 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.697 | 18.697 | 18.697 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13855 | 0.13855 | 0.13855 | 0.0 | 0.72 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.231 | 0.231 | 0.231 | 0.0 | 1.20 Other | | 0.1068 | | | 0.56 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: 276948 ave 276948 max 276948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276948 Ave neighs/atom = 138.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.734186915558, Press = 1.40064649538929 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 -8101.1551 -8101.1551 -8172.1801 -8172.1801 274.87403 274.87403 23344.769 23344.769 605.40924 605.40924 37000 -8101.6221 -8101.6221 -8170.3656 -8170.3656 266.04455 266.04455 23349.798 23349.798 269.66336 269.66336 Loop time of 19.205 on 1 procs for 1000 steps with 2000 atoms Performance: 4.499 ns/day, 5.335 hours/ns, 52.070 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.803 | 18.803 | 18.803 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10524 | 0.10524 | 0.10524 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22271 | 0.22271 | 0.22271 | 0.0 | 1.16 Other | | 0.0737 | | | 0.38 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: 276712 ave 276712 max 276712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276712 Ave neighs/atom = 138.356 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.737939754981, Press = 2.28653791413321 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 -8101.6221 -8101.6221 -8170.3656 -8170.3656 266.04455 266.04455 23349.798 23349.798 269.66336 269.66336 38000 -8098.6522 -8098.6522 -8170.253 -8170.253 277.10231 277.10231 23372.672 23372.672 -1204.2512 -1204.2512 Loop time of 18.3731 on 1 procs for 1000 steps with 2000 atoms Performance: 4.703 ns/day, 5.104 hours/ns, 54.427 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.915 | 17.915 | 17.915 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10509 | 0.10509 | 0.10509 | 0.0 | 0.57 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27973 | 0.27973 | 0.27973 | 0.0 | 1.52 Other | | 0.07317 | | | 0.40 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: 276826 ave 276826 max 276826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276826 Ave neighs/atom = 138.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.688838903085, Press = 2.33787095330189 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 -8098.6522 -8098.6522 -8170.253 -8170.253 277.10231 277.10231 23372.672 23372.672 -1204.2512 -1204.2512 39000 -8100.3489 -8100.3489 -8170.1102 -8170.1102 269.98359 269.98359 23403.975 23403.975 -3366.7534 -3366.7534 Loop time of 18.0405 on 1 procs for 1000 steps with 2000 atoms Performance: 4.789 ns/day, 5.011 hours/ns, 55.431 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.6 | 17.6 | 17.6 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095958 | 0.095958 | 0.095958 | 0.0 | 0.53 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27027 | 0.27027 | 0.27027 | 0.0 | 1.50 Other | | 0.07441 | | | 0.41 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: 276348 ave 276348 max 276348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276348 Ave neighs/atom = 138.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.666052461967, Press = 1.54116318544046 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 -8100.3489 -8100.3489 -8170.1102 -8170.1102 269.98359 269.98359 23403.975 23403.975 -3366.7534 -3366.7534 40000 -8100.5803 -8100.5803 -8170.7062 -8170.7062 271.39458 271.39458 23391.014 23391.014 -2681.462 -2681.462 Loop time of 17.9396 on 1 procs for 1000 steps with 2000 atoms Performance: 4.816 ns/day, 4.983 hours/ns, 55.743 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 | 17.549 | 17.549 | 17.549 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19799 | 0.19799 | 0.19799 | 0.0 | 1.10 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15984 | 0.15984 | 0.15984 | 0.0 | 0.89 Other | | 0.03309 | | | 0.18 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: 276182 ave 276182 max 276182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276182 Ave neighs/atom = 138.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.616349269164, Press = 0.127525489299651 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 -8100.5803 -8100.5803 -8170.7062 -8170.7062 271.39458 271.39458 23391.014 23391.014 -2681.462 -2681.462 41000 -8101.4087 -8101.4087 -8170.7961 -8170.7961 268.53605 268.53605 23375.972 23375.972 -1537.5827 -1537.5827 Loop time of 17.9666 on 1 procs for 1000 steps with 2000 atoms Performance: 4.809 ns/day, 4.991 hours/ns, 55.659 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 | 17.518 | 17.518 | 17.518 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07507 | 0.07507 | 0.07507 | 0.0 | 0.42 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.32007 | 0.32007 | 0.32007 | 0.0 | 1.78 Other | | 0.05313 | | | 0.30 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: 276384 ave 276384 max 276384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276384 Ave neighs/atom = 138.192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.609099882551, Press = -0.799771762626673 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 -8101.4087 -8101.4087 -8170.7961 -8170.7961 268.53605 268.53605 23375.972 23375.972 -1537.5827 -1537.5827 42000 -8100.1733 -8100.1733 -8171.6658 -8171.6658 276.68329 276.68329 23355.056 23355.056 -53.158666 -53.158666 Loop time of 18.6019 on 1 procs for 1000 steps with 2000 atoms Performance: 4.645 ns/day, 5.167 hours/ns, 53.758 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.132 | 18.132 | 18.132 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11561 | 0.11561 | 0.11561 | 0.0 | 0.62 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29081 | 0.29081 | 0.29081 | 0.0 | 1.56 Other | | 0.06318 | | | 0.34 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: 276392 ave 276392 max 276392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276392 Ave neighs/atom = 138.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.581452313659, Press = -0.911176947862947 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 -8100.1733 -8100.1733 -8171.6658 -8171.6658 276.68329 276.68329 23355.056 23355.056 -53.158666 -53.158666 43000 -8100.4866 -8100.4866 -8169.837 -8169.837 268.39321 268.39321 23346.663 23346.663 999.45117 999.45117 Loop time of 19.864 on 1 procs for 1000 steps with 2000 atoms Performance: 4.350 ns/day, 5.518 hours/ns, 50.342 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 | 19.446 | 19.446 | 19.446 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095541 | 0.095541 | 0.095541 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22938 | 0.22938 | 0.22938 | 0.0 | 1.15 Other | | 0.09323 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 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: 276626 ave 276626 max 276626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276626 Ave neighs/atom = 138.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.582917253151, Press = 0.353216731273172 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 -8100.4866 -8100.4866 -8169.837 -8163.3144 291.39844 291.39844 23407.081 23407.081 -2890.2008 -2890.2008 44000 -8092.559 -8092.559 -8167.0082 -8167.0082 288.1262 288.1262 23354.708 23354.708 511.1921 511.1921 Loop time of 19.2912 on 1 procs for 1000 steps with 2000 atoms Performance: 4.479 ns/day, 5.359 hours/ns, 51.837 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.939 | 18.939 | 18.939 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096144 | 0.096144 | 0.096144 | 0.0 | 0.50 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24312 | 0.24312 | 0.24312 | 0.0 | 1.26 Other | | 0.0133 | | | 0.07 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: 277092 ave 277092 max 277092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277092 Ave neighs/atom = 138.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.505395455681, Press = -0.0406621035251815 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 -8092.559 -8092.559 -8167.0082 -8167.0082 288.1262 288.1262 23354.708 23354.708 511.1921 511.1921 45000 -8087.931 -8087.931 -8164.1667 -8164.1667 295.03996 295.03996 23334.268 23334.268 1927.7976 1927.7976 Loop time of 20.0416 on 1 procs for 1000 steps with 2000 atoms Performance: 4.311 ns/day, 5.567 hours/ns, 49.896 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.469 | 19.469 | 19.469 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075639 | 0.075639 | 0.075639 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.42391 | 0.42391 | 0.42391 | 0.0 | 2.12 Other | | 0.07334 | | | 0.37 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: 277306 ave 277306 max 277306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277306 Ave neighs/atom = 138.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.466641526889, Press = -0.385991219481378 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 -8087.931 -8087.931 -8164.1667 -8164.1667 295.03996 295.03996 23334.268 23334.268 1927.7976 1927.7976 46000 -8089.9845 -8089.9845 -8166.8418 -8166.8418 297.4458 297.4458 23338.561 23338.561 1563.3694 1563.3694 Loop time of 19.9727 on 1 procs for 1000 steps with 2000 atoms Performance: 4.326 ns/day, 5.548 hours/ns, 50.068 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.514 | 19.514 | 19.514 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15703 | 0.15703 | 0.15703 | 0.0 | 0.79 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26844 | 0.26844 | 0.26844 | 0.0 | 1.34 Other | | 0.0328 | | | 0.16 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: 277868 ave 277868 max 277868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277868 Ave neighs/atom = 138.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.444883697552, Press = -1.05896368650606 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 -8089.9845 -8089.9845 -8166.8418 -8166.8418 297.4458 297.4458 23338.561 23338.561 1563.3694 1563.3694 47000 -8087.7896 -8087.7896 -8164.0116 -8164.0116 294.98701 294.98701 23333.539 23333.539 2174.4967 2174.4967 Loop time of 18.4458 on 1 procs for 1000 steps with 2000 atoms Performance: 4.684 ns/day, 5.124 hours/ns, 54.213 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.937 | 17.937 | 17.937 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11516 | 0.11516 | 0.11516 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32972 | 0.32972 | 0.32972 | 0.0 | 1.79 Other | | 0.06342 | | | 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: 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 = 292.455612014184, Press = -1.02667939227223 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 -8087.7896 -8087.7896 -8164.0116 -8164.0116 294.98701 294.98701 23333.539 23333.539 2174.4967 2174.4967 48000 -8089.0783 -8089.0783 -8164.7128 -8164.7128 292.71303 292.71303 23325.381 23325.381 2952.2567 2952.2567 Loop time of 18.6136 on 1 procs for 1000 steps with 2000 atoms Performance: 4.642 ns/day, 5.170 hours/ns, 53.724 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.083 | 18.083 | 18.083 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13526 | 0.13526 | 0.13526 | 0.0 | 0.73 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34214 | 0.34214 | 0.34214 | 0.0 | 1.84 Other | | 0.05298 | | | 0.28 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: 277864 ave 277864 max 277864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277864 Ave neighs/atom = 138.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.43305652101, Press = -2.87990038405611 Setting up Verlet run ... Unit style : meyle : 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 -8080.1392 -8080.1392 -8161.0061 -8161.0061 312.96298 312.96298 23345.264 23345.264 1841.9707 1841.9707 49000 -8076.9242 -8076.9242 -8155.9393 -8155.9393 305.79649 305.79649 23344.199 23344.199 2279.1892 2279.1892 Loop time of 19.1029 on 1 procs for 1000 steps with 2000 atoms Performance: 4.523 ns/day, 5.306 hours/ns, 52.348 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.674 | 18.674 | 18.674 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095574 | 0.095574 | 0.095574 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24024 | 0.24024 | 0.24024 | 0.0 | 1.26 Other | | 0.0931 | | | 0.49 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: 277880 ave 277880 max 277880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277880 Ave neighs/atom = 138.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.850648260975, Press = -3.35350816951687 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 -8076.9242 -8076.9242 -8155.9393 -8155.9393 305.79649 305.79649 23344.199 23344.199 2279.1892 2279.1892 50000 -8080.3482 -8080.3482 -8161.366 -8161.366 313.54716 313.54716 23420.359 23420.359 -3318.7083 -3318.7083 Loop time of 20.1651 on 1 procs for 1000 steps with 2000 atoms Performance: 4.285 ns/day, 5.601 hours/ns, 49.591 timesteps/s 30.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.867 | 19.867 | 19.867 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085313 | 0.085313 | 0.085313 | 0.0 | 0.42 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.1999 | 0.1999 | 0.1999 | 0.0 | 0.99 Other | | 0.01293 | | | 0.06 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: 278488 ave 278488 max 278488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278488 Ave neighs/atom = 139.244 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.844524741226, Press = -1.48438027294888 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 -8080.3482 -8080.3482 -8161.366 -8161.366 313.54716 313.54716 23420.359 23420.359 -3318.7083 -3318.7083 51000 -8077.3539 -8077.3539 -8159.1795 -8159.1795 316.67341 316.67341 23369.109 23369.109 113.24867 113.24867 Loop time of 23.4021 on 1 procs for 1000 steps with 2000 atoms Performance: 3.692 ns/day, 6.501 hours/ns, 42.731 timesteps/s 26.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.833 | 22.833 | 22.833 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10595 | 0.10595 | 0.10595 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.38958 | 0.38958 | 0.38958 | 0.0 | 1.66 Other | | 0.07362 | | | 0.31 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: 277150 ave 277150 max 277150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277150 Ave neighs/atom = 138.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.817539238982, Press = 0.373942894496035 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 -8077.3539 -8077.3539 -8159.1795 -8159.1795 316.67341 316.67341 23369.109 23369.109 113.24867 113.24867 52000 -8081.2415 -8081.2415 -8160.9312 -8160.9312 308.4074 308.4074 23355.581 23355.581 1112.2804 1112.2804 Loop time of 23.2699 on 1 procs for 1000 steps with 2000 atoms Performance: 3.713 ns/day, 6.464 hours/ns, 42.974 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 | 22.595 | 22.595 | 22.595 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17753 | 0.17753 | 0.17753 | 0.0 | 0.76 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.42223 | 0.42223 | 0.42223 | 0.0 | 1.81 Other | | 0.07466 | | | 0.32 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: 277728 ave 277728 max 277728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277728 Ave neighs/atom = 138.864 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.761890540557, Press = -1.21714515110766 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 -8081.2415 -8081.2415 -8160.9312 -8160.9312 308.4074 308.4074 23355.581 23355.581 1112.2804 1112.2804 53000 -8079.5051 -8079.5051 -8159.1857 -8159.1857 308.37245 308.37245 23351.309 23351.309 1553.2193 1553.2193 Loop time of 21.1934 on 1 procs for 1000 steps with 2000 atoms Performance: 4.077 ns/day, 5.887 hours/ns, 47.185 timesteps/s 29.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.704 | 20.704 | 20.704 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18531 | 0.18531 | 0.18531 | 0.0 | 0.87 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29105 | 0.29105 | 0.29105 | 0.0 | 1.37 Other | | 0.01347 | | | 0.06 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: 277856 ave 277856 max 277856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277856 Ave neighs/atom = 138.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.754727968479, Press = -1.58955822449342 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 -8079.5051 -8079.5051 -8159.1857 -8159.1857 308.37245 308.37245 23351.309 23351.309 1553.2193 1553.2193 54000 -8077.0202 -8077.0202 -8157.1368 -8157.1368 310.05961 310.05961 23375.755 23375.755 -145.69219 -145.69219 Loop time of 23.2144 on 1 procs for 1000 steps with 2000 atoms Performance: 3.722 ns/day, 6.448 hours/ns, 43.077 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 | 22.612 | 22.612 | 22.612 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19221 | 0.19221 | 0.19221 | 0.0 | 0.83 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.35561 | 0.35561 | 0.35561 | 0.0 | 1.53 Other | | 0.05432 | | | 0.23 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: 278104 ave 278104 max 278104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278104 Ave neighs/atom = 139.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.740819254183, Press = -2.39309799547096 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 -8077.0202 -8077.0202 -8157.1368 -8157.1368 310.05961 310.05961 23375.755 23375.755 -145.69219 -145.69219 55000 -8078.709 -8078.709 -8158.7752 -8158.7752 309.86449 309.86449 23411.763 23411.763 -2370.0333 -2370.0333 Loop time of 22.3222 on 1 procs for 1000 steps with 2000 atoms Performance: 3.871 ns/day, 6.201 hours/ns, 44.798 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 | 21.937 | 21.937 | 21.937 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08609 | 0.08609 | 0.08609 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24601 | 0.24601 | 0.24601 | 0.0 | 1.10 Other | | 0.05359 | | | 0.24 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: 277850 ave 277850 max 277850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277850 Ave neighs/atom = 138.925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.786250483676, Press = -0.394587892035547 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 -8078.709 -8078.709 -8158.7752 -8158.7752 309.86449 309.86449 23411.763 23411.763 -2370.0333 -2370.0333 56000 -8077.6297 -8077.6297 -8159.0521 -8159.0521 315.11294 315.11294 23344.133 23344.133 1927.8682 1927.8682 Loop time of 21.2215 on 1 procs for 1000 steps with 2000 atoms Performance: 4.071 ns/day, 5.895 hours/ns, 47.122 timesteps/s 29.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.751 | 20.751 | 20.751 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21331 | 0.21331 | 0.21331 | 0.0 | 1.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.22925 | 0.22925 | 0.22925 | 0.0 | 1.08 Other | | 0.02791 | | | 0.13 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: 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 = 312.78448294756, Press = 0.318110201198465 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 -8077.6297 -8077.6297 -8159.0521 -8159.0521 315.11294 315.11294 23344.133 23344.133 1927.8682 1927.8682 57000 -8082.6986 -8082.6986 -8160.9069 -8160.9069 302.67438 302.67438 23346.884 23346.884 1765.1028 1765.1028 Loop time of 21.632 on 1 procs for 1000 steps with 2000 atoms Performance: 3.994 ns/day, 6.009 hours/ns, 46.228 timesteps/s 28.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.103 | 21.103 | 21.103 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1157 | 0.1157 | 0.1157 | 0.0 | 0.53 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37045 | 0.37045 | 0.37045 | 0.0 | 1.71 Other | | 0.04306 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 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: 278014 ave 278014 max 278014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278014 Ave neighs/atom = 139.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.757741459515, Press = -2.36952539033455 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 -8082.6986 -8082.6986 -8160.9069 -8160.9069 302.67438 302.67438 23346.884 23346.884 1765.1028 1765.1028 58000 -8077.7002 -8077.7002 -8159.1094 -8159.1094 315.06192 315.06192 23392.98 23392.98 -1177.0275 -1177.0275 Loop time of 20.7463 on 1 procs for 1000 steps with 2000 atoms Performance: 4.165 ns/day, 5.763 hours/ns, 48.201 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 | 20.318 | 20.318 | 20.318 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12538 | 0.12538 | 0.12538 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28938 | 0.28938 | 0.28938 | 0.0 | 1.39 Other | | 0.0134 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 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: 277994 ave 277994 max 277994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277994 Ave neighs/atom = 138.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.734028783664, Press = -1.49037290812644 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 -8077.7002 -8077.7002 -8159.1094 -8159.1094 315.06192 315.06192 23392.98 23392.98 -1177.0275 -1177.0275 59000 -8074.2629 -8074.2629 -8157.1012 -8157.1012 320.59278 320.59278 23372.05 23372.05 122.94615 122.94615 Loop time of 20.2796 on 1 procs for 1000 steps with 2000 atoms Performance: 4.260 ns/day, 5.633 hours/ns, 49.311 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.812 | 19.812 | 19.812 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08508 | 0.08508 | 0.08508 | 0.0 | 0.42 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.36936 | 0.36936 | 0.36936 | 0.0 | 1.82 Other | | 0.01303 | | | 0.06 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: 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 = 312.732185818354, Press = -0.542334918280552 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 -8074.2629 -8074.2629 -8157.1012 -8157.1012 320.59278 320.59278 23372.05 23372.05 122.94615 122.94615 60000 -8078.6193 -8078.6193 -8161.7495 -8161.7495 321.72248 321.72248 23381.796 23381.796 -716.88032 -716.88032 Loop time of 18.2856 on 1 procs for 1000 steps with 2000 atoms Performance: 4.725 ns/day, 5.079 hours/ns, 54.688 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.837 | 17.837 | 17.837 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10526 | 0.10526 | 0.10526 | 0.0 | 0.58 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2902 | 0.2902 | 0.2902 | 0.0 | 1.59 Other | | 0.05318 | | | 0.29 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: 277828 ave 277828 max 277828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277828 Ave neighs/atom = 138.914 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.769531429971, Press = -1.24701577447905 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 -8078.6193 -8078.6193 -8161.7495 -8161.7495 321.72248 321.72248 23381.796 23381.796 -716.88032 -716.88032 61000 -8074.9099 -8074.9099 -8157.2559 -8157.2559 318.68753 318.68753 23384.083 23384.083 -476.77727 -476.77727 Loop time of 19.0041 on 1 procs for 1000 steps with 2000 atoms Performance: 4.546 ns/day, 5.279 hours/ns, 52.620 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.606 | 18.606 | 18.606 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094813 | 0.094813 | 0.094813 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25999 | 0.25999 | 0.25999 | 0.0 | 1.37 Other | | 0.04354 | | | 0.23 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: 277372 ave 277372 max 277372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277372 Ave neighs/atom = 138.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.825277853556, Press = -0.692182871294245 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 -8074.9099 -8074.9099 -8157.2559 -8157.2559 318.68753 318.68753 23384.083 23384.083 -476.77727 -476.77727 62000 -8077.3719 -8077.3719 -8157.932 -8157.932 311.77581 311.77581 23345.613 23345.613 2411.895 2411.895 Loop time of 19.4411 on 1 procs for 1000 steps with 2000 atoms Performance: 4.444 ns/day, 5.400 hours/ns, 51.437 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.85 | 18.85 | 18.85 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21642 | 0.21642 | 0.21642 | 0.0 | 1.11 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30108 | 0.30108 | 0.30108 | 0.0 | 1.55 Other | | 0.07364 | | | 0.38 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: 277786 ave 277786 max 277786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277786 Ave neighs/atom = 138.893 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.830464511855, Press = -1.37454604355561 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 -8077.3719 -8077.3719 -8157.932 -8157.932 311.77581 311.77581 23345.613 23345.613 2411.895 2411.895 63000 -8079.4747 -8079.4747 -8158.5297 -8158.5297 305.95106 305.95106 23423.66 23423.66 -3266.4394 -3266.4394 Loop time of 18.6362 on 1 procs for 1000 steps with 2000 atoms Performance: 4.636 ns/day, 5.177 hours/ns, 53.659 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.114 | 18.114 | 18.114 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16566 | 0.16566 | 0.16566 | 0.0 | 0.89 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.34299 | 0.34299 | 0.34299 | 0.0 | 1.84 Other | | 0.01334 | | | 0.07 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: 278104 ave 278104 max 278104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278104 Ave neighs/atom = 139.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.86268542097, Press = -2.42403792148205 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 -8079.4747 -8079.4747 -8158.5297 -8158.5297 305.95106 305.95106 23423.66 23423.66 -3266.4394 -3266.4394 64000 -8073.0954 -8073.0954 -8156.4727 -8156.4727 322.67902 322.67902 23392.981 23392.981 -1023.8647 -1023.8647 Loop time of 18.7266 on 1 procs for 1000 steps with 2000 atoms Performance: 4.614 ns/day, 5.202 hours/ns, 53.400 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 | 18.325 | 18.325 | 18.325 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11659 | 0.11659 | 0.11659 | 0.0 | 0.62 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.25097 | 0.25097 | 0.25097 | 0.0 | 1.34 Other | | 0.03366 | | | 0.18 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: 277140 ave 277140 max 277140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277140 Ave neighs/atom = 138.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.912586087452, Press = 0.0279035735551263 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 -8073.0954 -8073.0954 -8156.4727 -8156.4727 322.67902 322.67902 23392.981 23392.981 -1023.8647 -1023.8647 65000 -8081.0491 -8081.0491 -8160.5608 -8160.5608 307.71837 307.71837 23358.446 23358.446 1008.9144 1008.9144 Loop time of 18.1005 on 1 procs for 1000 steps with 2000 atoms Performance: 4.773 ns/day, 5.028 hours/ns, 55.247 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 | 17.693 | 17.693 | 17.693 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15478 | 0.15478 | 0.15478 | 0.0 | 0.86 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23939 | 0.23939 | 0.23939 | 0.0 | 1.32 Other | | 0.01333 | | | 0.07 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: 277696 ave 277696 max 277696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277696 Ave neighs/atom = 138.848 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.920586518186, Press = -1.06462746141816 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 -8081.0491 -8081.0491 -8160.5608 -8160.5608 307.71837 307.71837 23358.446 23358.446 1008.9144 1008.9144 66000 -8078.9929 -8078.9929 -8159.06 -8159.06 309.86786 309.86786 23394.916 23394.916 -1199.0487 -1199.0487 Loop time of 17.9226 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.979 hours/ns, 55.795 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 | 17.463 | 17.463 | 17.463 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075692 | 0.075692 | 0.075692 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35049 | 0.35049 | 0.35049 | 0.0 | 1.96 Other | | 0.03307 | | | 0.18 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: 277858 ave 277858 max 277858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277858 Ave neighs/atom = 138.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.952747935573, Press = -1.27375637460218 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 -8078.9929 -8078.9929 -8159.06 -8159.06 309.86786 309.86786 23394.916 23394.916 -1199.0487 -1199.0487 67000 -8081.312 -8081.312 -8160.7699 -8160.7699 307.51014 307.51014 23370.709 23370.709 230.86989 230.86989 Loop time of 17.5837 on 1 procs for 1000 steps with 2000 atoms Performance: 4.914 ns/day, 4.884 hours/ns, 56.871 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.144 | 17.144 | 17.144 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13618 | 0.13618 | 0.13618 | 0.0 | 0.77 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24983 | 0.24983 | 0.24983 | 0.0 | 1.42 Other | | 0.05334 | | | 0.30 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: 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 = 312.963833327707, Press = -0.756481555606995 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 -8081.312 -8081.312 -8160.7699 -8160.7699 307.51014 307.51014 23370.709 23370.709 230.86989 230.86989 68000 -8076.623 -8076.623 -8157.285 -8157.285 312.17038 312.17038 23354.143 23354.143 1876.685 1876.685 Loop time of 17.6142 on 1 procs for 1000 steps with 2000 atoms Performance: 4.905 ns/day, 4.893 hours/ns, 56.772 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.193 | 17.193 | 17.193 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11589 | 0.11589 | 0.11589 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29241 | 0.29241 | 0.29241 | 0.0 | 1.66 Other | | 0.01313 | | | 0.07 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: 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 = 312.95124591056, Press = -1.18599141283696 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 -8076.623 -8076.623 -8157.285 -8157.285 312.17038 312.17038 23354.143 23354.143 1876.685 1876.685 69000 -8083.1038 -8083.1038 -8159.8912 -8159.8912 297.17542 297.17542 23408.43 23408.43 -2298.8713 -2298.8713 Loop time of 16.8704 on 1 procs for 1000 steps with 2000 atoms Performance: 5.121 ns/day, 4.686 hours/ns, 59.276 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.391 | 16.391 | 16.391 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11734 | 0.11734 | 0.11734 | 0.0 | 0.70 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20738 | 0.20738 | 0.20738 | 0.0 | 1.23 Other | | 0.1543 | | | 0.91 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: 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 = 312.913285914808, Press = -1.90590294302801 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 -8083.1038 -8083.1038 -8159.8912 -8159.8912 297.17542 297.17542 23408.43 23408.43 -2298.8713 -2298.8713 70000 -8076.8776 -8076.8776 -8158.0424 -8158.0424 314.11604 314.11604 23387.06 23387.06 -749.29923 -749.29923 Loop time of 16.1822 on 1 procs for 1000 steps with 2000 atoms Performance: 5.339 ns/day, 4.495 hours/ns, 61.796 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.802 | 15.802 | 15.802 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15644 | 0.15644 | 0.15644 | 0.0 | 0.97 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19077 | 0.19077 | 0.19077 | 0.0 | 1.18 Other | | 0.03341 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5420 ave 5420 max 5420 min Hi Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277304 ave 277304 max 277304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277304 Ave neighs/atom = 138.652 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.570275715175, Press = 0.351641679379631 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 -8102.1238 -8102.1238 -8171.3302 -8171.3302 267.83594 267.83594 23317.372 23317.372 2480.295 2480.295 71000 -8099.1218 -8099.1218 -8170.3705 -8170.3705 275.73957 275.73957 23339.451 23339.451 952.6349 952.6349 Loop time of 15.6603 on 1 procs for 1000 steps with 2000 atoms Performance: 5.517 ns/day, 4.350 hours/ns, 63.856 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.297 | 15.297 | 15.297 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14044 | 0.14044 | 0.14044 | 0.0 | 0.90 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19011 | 0.19011 | 0.19011 | 0.0 | 1.21 Other | | 0.03313 | | | 0.21 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: 277186 ave 277186 max 277186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277186 Ave neighs/atom = 138.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.569526195844, Press = 0.7925875699826 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 -8099.1218 -8099.1218 -8170.3705 -8170.3705 275.73957 275.73957 23339.451 23339.451 952.6349 952.6349 72000 -8100.8064 -8100.8064 -8170.8866 -8170.8866 271.21753 271.21753 23348.272 23348.272 231.00564 231.00564 Loop time of 15.1763 on 1 procs for 1000 steps with 2000 atoms Performance: 5.693 ns/day, 4.216 hours/ns, 65.892 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.838 | 14.838 | 14.838 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07594 | 0.07594 | 0.07594 | 0.0 | 0.50 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22981 | 0.22981 | 0.22981 | 0.0 | 1.51 Other | | 0.03305 | | | 0.22 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: 277156 ave 277156 max 277156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277156 Ave neighs/atom = 138.578 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.538995322501, Press = 0.994876373089535 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 -8100.8064 -8100.8064 -8170.8866 -8170.8866 271.21753 271.21753 23348.272 23348.272 231.00564 231.00564 73000 31764 -607.31764 73000 -8078.134 -8078.134 -8160.7486 -8160.7486 319.7267 319.7267 23358.916 23358.916 1230.9176 1230.9176 Loop time of 14.7159 on 1 procs for 1000 steps with 2000 atoms Performance: 5.871 ns/day, 4.088 hours/ns, 67.953 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.374 | 14.374 | 14.374 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1027 | 0.1027 | 0.1027 | 0.0 | 0.70 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22592 | 0.22592 | 0.22592 | 0.0 | 1.54 Other | | 0.01347 | | | 0.09 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: 277678 ave 277678 max 277678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277678 Ave neighs/atom = 138.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.973054605746, Press = -0.788861877699121 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 -8078.134 -8078.134 -8160.7486 -8160.7486 319.7267 319.7267 23358.916 23358.916 1230.9176 1230.9176 74000 -8075.5139 -8075.5139 -8157.7199 -8157.7199 318.14571 318.14571 23387.035 23387.035 -744.81875 -744.81875 Loop time of 15.2561 on 1 procs for 1000 steps with 2000 atoms Performance: 5.663 ns/day, 4.238 hours/ns, 65.548 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.013 | 15.013 | 15.013 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096081 | 0.096081 | 0.096081 | 0.0 | 0.63 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.11312 | 0.11312 | 0.11312 | 0.0 | 0.74 Other | | 0.03369 | | | 0.22 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: 277804 ave 277804 max 277804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277804 Ave neighs/atom = 138.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.018469532333, Press = -1.92580858056951 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 -8075.5139 -8075.5139 -8157.7199 -8157.7199 318.14571 318.14571 23387.035 23387.035 -744.81875 -744.81875 75000 -8079.0912 -8079.0912 -8159.8193 -8159.8193 312.42575 312.42575 23408.676 23408.676 -2354.3181 -2354.3181 Loop time of 16.1558 on 1 procs for 1000 steps with 2000 atoms Performance: 5.348 ns/day, 4.488 hours/ns, 61.897 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.775 | 15.775 | 15.775 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095634 | 0.095634 | 0.095634 | 0.0 | 0.59 Output | 2.8133e-05 | 2.8133e2.8849e-05 | 0.0 | 0.00 Modify | 0.22218 | 0.22218 | 0.22218 | 0.0 | 1.39 Other | | 0.01364 | | | 0.09 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: 276836 ave 276836 max 276836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276836 Ave neighs/atom = 138.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.568645307024, Press = 0.310941423985208 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 -8089.6604 -8089.6604 -8165.2152 -8165.2152 292.40469 292.40469 23390.639 23390.639 -1670.8322 -1670.8322 76000 -8084.9293 -8084.9293 -8165.0237 -8165.0237 309.97346 309.97346 23373.464 23373.464 -269.61869 -269.61869 Loop time of 14.7971 on 1 procs for 1000 steps with 2000 atoms Performance: 5.839 ns/day, 4.110 hours/ns, 67.581 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.474 | 14.474 | 14.474 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077811 | 0.077811 | 0.077811 | 0.0 | 0.53 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.23174 | 0.23174 | 0.23174 | 0.0 | 1.57 Other | | 0.01369 | | | 0.09 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: 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 = 292.600292138967, Press = 0.0767094928024542 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 -8084.9293 -8084.9293 -8165.0237 -8165.0237 309.97346 309.97346 23373.464 23373.464 -269.61869 -269.61869 77000 -8088.4558 -8088.4558 -8165.2657 -8165.2657 297.26196 297.26196 23354.375 23354.375 1013.3144 1013.3144 Loop time of 14.454 on 1 procs for 1000 steps with 2000 atoms Performance: 5.978 ns/day, 4.015 hours/ns, 69.185 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.144 | 14.144 | 14.144 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075358 | 0.075358 | 0.075358 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22122 | 0.22122 | 0.22122 | 0.0 | 1.53 Other | | 0.01329 | | | 0.09 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: 277184 ave 277184 max 277184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277184 Ave neighs/atom = 138.592 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.596019790936, Press = -0.343406653287035 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 -8088.4558 -8088.4558 -8165.2657 -8165.2657 297.26196 297.26196 23354.375 23354.375 1013.3144 1013.3144 78000 -8088.3524 -8088.3524 -8165.4523 -8165.4523 298.38441 298.38441 23362.258 23362.258 341.91276 341.91276 Loop time of 13.9233 on 1 procs for 1000 steps with 2000 atoms Performance: 6.205 ns/day, 3.868 hours/ns, 71.822 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.625 | 13.625 | 13.625 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094983 | 0.094983 | 0.094983 | 0.0 | 0.68 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.17032 | 0.17032 | 0.17032 | 0.0 | 1.22 Other | | 0.03313 | | | 0.24 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: 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 = 292.619688284812, Press = -0.177903306359588 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 -8088.3524 -8088.3524 -8165.4523 -8165.4523 298.38441 298.38441 23362.258 23362.258 341.91276 341.91276 79000 -8085.7577 -8085.7577 -8162.6354 -8162.6354 297.52481 297.52481 23371.955 23371.955 -86.469513 -86.469513 Loop time of 14.4633 on 1 procs for 1000 steps with 2000 atoms Performance: 5.974 ns/day, 4.018 hours/ns, 69.141 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.11 | 14.11 | 14.11 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1097 | 0.1097 | 0.1097 | 0.0 | 0.76 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1703 | 0.1703 | 0.1703 | 0.0 | 1.18 Other | | 0.07295 | | | 0.50 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: 277520 ave 277520 max 277520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277520 Ave neighs/atom = 138.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.625895474889, Press = -0.693030026643199 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 -8085.7577 -8085.7577 -8162.6354 -8162.6354 297.52481 297.52481 23371.955 23371.955 -86.469513 -86.469513 80000 -8090.2982 -8090.2982 -8164.1164 -8164.1164 285.68405 285.68405 23393.992 23393.992 -1796.5616 -1796.5616 Loop time of 14.2612 on 1 procs for 1000 steps with 2000 atoms Performance: 6.058 ns/day, 3.961 hours/ns, 70.120 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 | 13.963 | 13.963 | 13.963 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034951 | 0.034951 | 0.034951 | 0.0 | 0.25 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.23028 | 0.23028 | 0.23028 | 0.0 | 1.61 Other | | 0.03303 | | | 0.23 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: 277546 ave 277546 max 277546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277546 Ave neighs/atom = 138.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.657161734372, Press = -0.0886721991622857 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 -8090.2982 -8090.2982 -8164.1164 -8164.1164 285.68405 285.68405 23393.992 23393.992 -1796.5616 -1796.5616 81000 -8086.79 -8086.79 -8163.9534 -8163.9534 298.63025 298.63025 23391.422 23391.422 -1661.7654 -1661.7654 Loop time of 14.2757 on 1 procs for 1000 steps with 2000 atoms Performance: 6.052 ns/day, 3.965 hours/ns, 70.049 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.928 | 13.928 | 13.928 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085185 | 0.085185 | 0.085185 | 0.0 | 0.60 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22942 | 0.22942 | 0.22942 | 0.0 | 1.61 Other | | 0.03303 | | | 0.23 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: 277080 ave 277080 max 277080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277080 Ave neighs/atom = 138.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.687170292633, Press = 0.407172239623652 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 -8086.79 -8086.79 -8163.9534 -8163.9534 298.63025 298.63025 23391.422 23391.422 -1661.7654 -1661.7654 82000 -8091.1554 -8091.1554 -8164.8397 -8164.8397 285.16609 285.16609 23353.466 23353.466 821.73207 821.73207 Loop time of 13.6901 on 1 procs for 1000 steps with 2000 atoms Performance: 6.311 ns/day, 3.803 hours/ns, 73.045 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.343 | 13.343 | 13.343 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12486 | 0.12486 | 0.12486 | 0.0 | 0.91 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18879 | 0.18879 | 0.18879 | 0.0 | 1.38 Other | | 0.03305 | | | 0.24 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: 277122 ave 277122 max 277122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of netom = 138.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.544941051362, Press = 0.516210601067226 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 -8100.0477 -8100.0477 -8169.6042 -8169.6042 269.19082 269.19082 23342.314 23342.314 814.03119 814.03119 83000 -8100.868 -8100.868 -8170.9776 -8170.9776 271.33151 271.33151 23357.7 23357.7 -513.65153 -513.65153 Loop time of 13.7443 on 1 procs for 1000 steps with 2000 atoms Performance: 6.286 ns/day, 3.818 hours/ns, 72.757 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.374 | 13.374 | 13.374 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11634 | 0.11634 | 0.11634 | 0.0 | 0.85 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20107 | 0.20107 | 0.20107 | 0.0 | 1.46 Other | | 0.05336 | | | 0.39 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: 277168 ave 277168 max 277168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277168 Ave neighs/atom = 138.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.541036140488, Press = 0.0810830186993009 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 -8100.868 -8100.868 -8170.9776 -8170.9776 271.33151 271.33151 23357.7 23357.7 -513.65153 -513.65153 84000 -8100.1497 -8100.1497 -8170.6326 -8170.6326 272.77607 272.77607 23345.168 23345.168 597.56049 597.56049 Loop time of 12.9569 on 1 procs for 1000 steps with 2000 atoms Performance: 6.668 ns/day, 3.599 hours/ns, 77.179 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.608 | 12.608 | 12.608 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055266 | 0.055266 | 0.055266 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2605 | 0.2605 | 0.2605 | 0.0 | 2.01 Other | | 0.03314 | | | 0.26 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: 277030 ave 277030 max 277030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277030 Ave neighs/atom = 138.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.512365456322, Press = -0.305443653014507 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 -8100.1497 -8100.1497 -8170.6326 -8170.6326 272.77607 272.77607 23345.168 23345.168 597.56049 597.56049 85000 -8100.3852 -8100.3852 -8171.8118 -8171.8118 276.42835 276.42835 23308.261 23308.261 2970.3135 2970.3135 Loop time of 13.3072 on 1 procs for 1000 step726 on 1 procs for 1000 steps with 2000 atoms Performance: 6.609 ns/day, 3.631 hours/ns, 76.496 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.831 | 12.831 | 12.831 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056334 | 0.056334 | 0.056334 | 0.0 | 0.43 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.15149 | 0.15149 | 0.15149 | 0.0 | 1.16 Other | | 0.03365 | | | 0.26 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: 277352 ave 277352 max 277352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277352 Ave neighs/atom = 138.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.68967930637, Press = -0.511738789148927 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 -8086.4426 -8086.4426 -8164.3557 -8164.3557 301.53211 301.53211 23350.129 23350.129 1101.3751 1101.3751 86000 -8092.8653 -8092.8653 -8166.122 -8166.122 283.511 283.511 23342.233 23342.233 1599.5224 1599.5224 Loop time of 14.6796 on 1 procs for 1000 steps with 2000 atoms Performance: 5.886 ns/day, 4.078 hours/ns, 68.122 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.236 | 14.236 | 14.236 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13715 | 0.13715 | 0.13715 | 0.0 | 0.93 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29236 | 0.29236 | 0.29236 | 0.0 | 1.99 Other | | 0.01381 | | | 0.09 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: 277636 ave 277636 max 277636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277636 Ave neighs/atom = 138.818 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.681622884139, Press = -0.594247554815464 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 -8092.8653 -8092.8653 -8166.122 -8166.122 283.511 283.511 23342.233 23342.233 1599.5224 1599.5224 87000 -8088.5877 -8088.5877 -8164.5922 -8164.5922 294.14536 294.14536 23360.868 23360.868 36.140579 36.140579 Loop time of 13.8309 on 1 procs for 1000 steps with 2000 atoms Performance: 6.247 ns/day, 3.842 hours/ns, 72.302 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.45 | 13.45 | 13.45 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11579 | 0.11579 | 0.11579 | 0.0 | 0.84 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23196 | 0.23196 | 0.23196 | 0.0 | 1.68 Other | | 0.0334 | | | 0.24 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: 277442 ave 277442 max 277442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277442 Ave neighs/atom = 138.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.660942509178, Press = -0.876094763644656 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 -8088.5877 -8088.5877 -8164.5922 -8164.5922 294.14536 294.14536 23360.868 23360.868 36.140579 36.140579 88000 -8090.4237 -8090.4237 -8164.6897 -8164.6897 287.4172 287.4172 23374.662 23374.662 -658.4989 -658.4989 Loop time of 13.894 on 1 procs for 1000 steps with 2000 atoms Performance: 6.218 ns/day, 3.859 hours/ns, 71.973 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.529 | 13.529 | 13.529 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036834 | 0.036834 | 0.036834 | 0.0 | 0.27 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25349 | 0.25349 | 0.25349 | 0.0 | 1.82 Other | | 0.07454 | | | 0.54 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: 277430 ave 277430 max 277430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277430 Ave neighs/atom = 138.715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.672655527299, Press = -0.929732486441185 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 -8090.4237 -8090.4237 -8164.6897 -8164.6897 287.4172 287.4172 23374.662 23374.662 -658.4989 -658.4989 89000 -8087.2528 -8087.2528 -8165.4526 -8165.4526 302.64095 302.64095 23384.607 23384.607 -1143.3652 -1143.3652 Loop time of 13.7042 on 1 procs for 1000 steps with 2000 atoms Performance: 6.305 ns/day, 3.807 hours/ns, 72.970 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.484 | 13.484 | 13.484 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056165 | 0.056165 | 0.056165 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15099 | 0.15099 | 0.15099 | 0.0 | 1.10 Other | | 0.01354 | | | 0.10 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: 277096 ave 277096 max 277096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277096 Ave neighs/atom = 138.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.673455245954, Press = -0.362659717648117 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 -8087.2528 -8087.2528 -8165.4526 -8165.4526 302.64095 302.64095 23384.607 23384.607 -1143.3652 -1143.3652 90000 -8090.3112 -8090.3112 -8167.5889 -8167.5889 299.07258 299.07258 23375.292 23375.292 -728.42554 -728.42554 Loop time of 13.788 on 1 procs for 1000 steps with 2000 atoms Performance: 6.266 ns/day, 3.830 hours/ns, 72.527 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.522 | 13.522 | 13.522 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038539 | 0.038539 | 0.038539 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19394 | 0.19394 | 0.19394 | 0.0 | 1.41 Other | | 0.03383 | | | 0.25 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: 276980 ave 276980 max 276980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276980 Ave neighs/atom = 138.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.678739163033, Press = 0.153417911710272 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 -8090.3112 -8090.3112 -8167.5889 -8167.5889 299.07258 299.07258 23375.292 23375.292 -728.42554 -728.42554 91000 -8088.4481 -8088.4481 -8165.3053 -8165.3053 297.44535 297.44535 23355.031 23355.031 564.81135 564.81135 Loop time of 13.6114 on 1 procs for 1000 steps with 2000 atoms Performance: 6.348 ns/day, 3.781 hours/ns, 73.468 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.27 | 13.27 | 13.27 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099246 | 0.099246 | 0.099246 | 0.0 | 0.73 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22804 | 0.22804 | 0.22804 | 0.0 | 1.68 Other | | 0.01437 | | | 0.11 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: 277124 ave 277124 max 277124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277124 Ave neighs/atom = 138.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.685081693219, Press = 0.192886676691116 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 -8088.4481 -8088.4481 -8165.3053 -8165.3053 297.44535 297.44535 23355.031 23355.031 564.81135 564.81135 92000 -8093.6273 -8093.6273 -8167.6354 -8167.6354 286.41875 286.41875 23327.334 23327.334 2341.4892 2341.4892 Loop time of 17.0844 on 1 procs for 1000 steps with 2000 atoms Performance: 5.057 ns/day, 4.746 hours/ns, 58.533 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.709 | 16.709 | 16.709 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1404 | 0.1404 | 0.1404 | 0.0 | 0.82 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18038 | 0.18038 | 0.18038 | 0.0 | 1.06 Other | | 0.05482 | | | 0.32 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: 277298 ave 277298 max 277298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277298 Ave neighs/atom = 138.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.663097995066, Press = -0.2094230321933 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 -8093.6273 -8093.6273 -8167.6354 -8167.6354 286.41875 286.41875 23327.334 23327.334 2341.4892 2341.4892 93000 -8086.7569 -8086.7569 -8164.376 -8164.376 300.3939 300.3939 23348.291 23348.291 1375.1755 1375.1755 Loop time of 16.349 on 1 procs for 1000 steps with 2000 atoms Performance: 5.285 ns/day, 4.541 hours/ns, 61.166 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.864 | 15.864 | 15.864 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18523 | 0.18523 | 0.18523 | 0.0 | 1.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28472 | 0.28472 | 0.28472 | 0.0 | 1.74 Other | | 0.01476 | | | 0.09 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: 277556 ave 277556 max 277556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277556 Ave neighs/atom = 138.778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.656811558055, Press = -0.749708012054241 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 -8086.7569 -8086.7569 -8164.376 -8164.376 300.3939 300.3939 23348.291 23348.291 1375.1755 1375.1755 94000 -8089.2685 -8089.2685 -8166.0162 -8166.0162 297.0215 297.0215 23358.334 23358.334 369.11246 369.11246 Loop time of 14.9031 on 1 procs for 1000 steps with 2000 atoms Performance: 5.797 ns/day, 4.140 hours/ns, 67.100 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.594 | 14.594 | 14.594 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059082 | 0.059082 | 0.059082 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23478 | 0.23478 | 0.23478 | 0.0 | 1.58 Other | | 0.01483 | | | 0.10 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: 277454 ave 277454 max 277454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277454 Ave neighs/atom = 138.727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.652104931898, Press = -1.03613184473201 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 -8089.2685 -8089.2685 -8166.0162 -8166.0162 297.0215 297.0215 23358.334 23358.334 369.11246 369.11246 95000 -8091.6749 -8091.6749 -8164.8618 -8164.8618 283.241 283.241 23355.397 23355.397 691.89321 691.89321 Loop time of 16.2344 on 1 procs for 1000 steps with 2000 atoms Performance: 5.322 ns/day, 4.510 hours/ns, 61.598 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 | 15.781 | 15.781 | 15.781 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16756 | 0.16756 | 0.16756 | 0.0 | 1.03 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21169 | 0.21169 | 0.21169 | 0.0 | 1.30 Other | | 0.07417 | | | 0.46 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: 277138 ave 277138 max 277138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277138 Ave neighs/atom = 138.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.637457472003, Press = -1.22290995165627 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 -8091.6749 -8091.6749 -8164.8618 -8164.8618 283.241 283.241 23355.397 23355.397 691.89321 691.89321 96000 -8088.0249 -8088.0249 -8164.8375 -8164.8375 297.27263 297.27263 23377.247 23377.247 -549.92284 -549.92284 Loop time of 15.3803 on 1 procs for 1000 steps with 2000 atoms Performance: 5.618 ns/day, 4.272 hours/ns, 65.018 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.106 | 15.106 | 15.106 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096691 | 0.096691 | 0.096691 | 0.0 | 0.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14358 | 0.14358 | 0.14358 | 0.0 | 0.93 Other | | 0.03358 | | | 0.22 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: 277318 ave 277318 max 277318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277318 Ave neighs/atom = 138.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.619581584675, Press = -1.36960561518429 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 -8088.0249 -8088.0249 -8164.8375 -8164.8375 297.27263 297.27263 23377.247 23377.247 -549.92284 -549.92284 97000 -8091.9039 -8091.9039 -8168.4586 -8168.4586 296.27487 296.27487 23411.653 23411.653 -3407.8276 -3407.8276 Loop time of 15.4429 on 1 procs for 1000 steps with 2000 atoms Performance: 5.595 ns/day, 4.290 hours/ns, 64.755 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.003 | 15.003 | 15.003 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14964 | 0.14964 | 0.14964 | 0.0 | 0.97 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23494 | 0.23494 | 0.23494 | 0.0 | 1.52 Other | | 0.0549 | | | 0.36 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: 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 = 292.615100248425, Press = -1.49887524872934 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 -8091.9039 -8091.9039 -8168.4586 -8168.4586 296.27487 296.27487 23411.653 23411.653 -3407.8276 -3407.8276 98000 -8088.4224 -8088.4224 -8165.1031 -8165.1031 296.76231 296.76231 23414.513 23414.513 -3196.2191 -3196.2191 Loop time of 15.3002 on 1 procs for 1000 steps with 2000 atoms Performance: 5.647 ns/day, 4.250 hours/ns, 65.359 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.854 | 14.854 | 14.854 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097423 | 0.097423 | 0.097423 | 0.0 | 0.64 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.29483 | 0.29483 | 0.29483 | 0.0 | 1.93 Other | | 0.0541 | | | 0.35 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: 276446 ave 276446 max 276446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276446 Ave neighs/atom = 138.223 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.616454796404, Press = -0.585712010156419 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 -8088.4224 -8088.4224 -8165.1031 -8165.1031 296.76231 296.76231 23414.513 23414.513 -3196.2191 -3196.2191 99000 -8090.3933 -8090.3933 -8165.0157 -8165.0157 288.7964 288.7964 23374.609 23374.609 -446.83419 -446.83419 Loop time of 15.4465 on 1 procs for 1000 steps with 2000 atoms Performance: 5.593 ns/day, 4.291 hours/ns, 64.739 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.908 | 14.908 | 14.908 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16871 | 0.16871 | 0.16871 | 0.0 | 1.09 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.35569 | 0.35569 | 0.35569 | 0.0 | 2.30 Other | | 0.01457 | | | 0.09 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: 276504 ave 276504 max 276504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276504 Ave neighs/atom = 138.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.629464311379, Press = -0.442187782556046 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 -8090.3933 -8090.3933 -8165.0157 -8165.0157 288.7964 288.7964 23374.609 23374.609 -446.83419 -446.83419 100000 -8085.6208 -8085.6208 -8161.5794 -8161.5794 293.96747 293.96747 23348.084 23348.084 1494.9002 1494.9002 Loop time of 15.6016 on 1 procs for 1000 steps with 2000 atoms Performance: 5.538 ns/day, 4.334 hours/ns, 64.096 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.049 | 15.049 | 15.049 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15985 | 0.15985 | 0.15985 | 0.0 | 1.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.33757 | 0.33757 | 0.33757 | 0.0 | 2.16 Other | | 0.05482 | | | 0.35 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: 277010 ave 277010 max 277010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277010 Ave neighs/atom = 138.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.655232555279, Press = -0.321838601671845 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 -8085.6208 -8085.6208 -8161.5794 -8161.5794 293.96747 293.96747 23348.084 23348.084 1494.9002 1494.9002 101000 -8089.4737 -8089.4737 -8166.3551 -8166.3551 297.53903 297.53903 23332.717 23332.717 2298.3782 2298.3782 Loop time of 14.7106 on 1 procs for 1000 steps with 2000 atoms Performance: 5.873 ns/day, 4.086 hours/ns, 67.978 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.364 | 14.364 | 14.364 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079514 | 0.079514 | 0.079514 | 0.0 | 0.54 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21306 | 0.21306 | 0.21306 | 0.0 | 1.45 Other | | 0.05407 | | | 0.37 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: 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 = 292.676087571462, Press = -0.645923511532991 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 -8089.4737 -8089.4737 -8166.3551 -8166.3551 297.53903 297.53903 23332.717 23332.717 2298.3782 2298.3782 102000 -8090.1029 -8090.1029 -8164.7973 -8164.7973 289.07521 289.07521 23345.046 23345.046 1255.4182 1255.4182 Loop time of 14.5531 on 1 procs for 1000 steps with 2000 atoms Performance: 5.937 ns/day, 4.043 hours/ns, 68.714 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.21 | 14.21 | 14.21 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057003 | 0.057003 | 0.057003 | 0.0 | 0.39 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.25195 | 0.25195 | 0.25195 | 0.0 | 1.73 Other | | 0.03392 | | | 0.23 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: 277494 ave 277494 max 277494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277494 Ave neighs/atom = 138.747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.699461710578, Press = -1.29746920572202 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 -8090.1029 -8090.1029 -8164.7973 -8164.7973 289.07521 289.07521 23345.046 23345.046 1255.4182 1255.4182 103000 -8091.3843 -8091.3843 -8165.2535 -8165.2535 285.88145 285.88145 23370.869 23370.869 -496.51391 -496.51391 Loop time of 13.9187 on 1 procs for 1000 steps with 2000 atoms Performance: 6.207 ns/day, 3.866 hours/ns, 71.846 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.547 | 13.547 | 13.547 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16706 | 0.16706 | 0.16706 | 0.0 | 1.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17018 | 0.17018 | 0.17018 | 0.0 | 1.22 Other | | 0.03397 | | | 0.24 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: 277686 ave 277686 max 277686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277686 Ave neighs/atom = 138.843 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.689332594229, Press = -1.73555726637782 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 -8091.3843 -8091.3843 -8165.2535 -8165.2535 285.88145 285.88145 23370.869 23370.869 -496.51391 -496.51391 104000 -8088.4951 -8088.4951 -8165.2052 -8165.2052 296.87589 296.87589 23400.811 23400.811 -2532.037 -2532.037 Loop time of 14.5496 on 1 procs for 1000 steps with 2000 atoms Performance: 5.938 ns/day, 4.042 hours/ns, 68.731 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.274 | 14.274 | 14.274 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036917 | 0.036917 | 0.036917 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20409 | 0.20409 | 0.20409 | 0.0 | 1.40 Other | | 0.03484 | | | 0.24 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: 277088 ave 277088 max 277088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277088 Ave neighs/atom = 138.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.687280272798, Press = -1.3929628471459 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 -8088.4951 -8088.4951 -8165.2052 -8165.2052 296.87589 296.87589 23400.811 23400.811 -2532.037 -2532.037 105000 -8089.5427 -8089.5427 -8165.6095 -8165.6095 294.38631 294.38631 23385.796 23385.796 -1462.4507 -1462.4507 Loop time of 13.6397 on 1 procs for 1000 steps with 2000 atoms Performance: 6.334 ns/day, 3.789 hours/ns, 73.315 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.294 | 13.294 | 13.294 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077789 | 0.077789 | 0.077789 | 0.0 | 0.57 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23335 | 0.23335 | 0.23335 | 0.0 | 1.71 Other | | 0.03442 | | | 0.25 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: 277076 ave 277076 max 277076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277076 Ave neighs/atom = 138.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.662284637381, Press = -0.61949516013626 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 -8089.5427 -8089.5427 -8165.6095 -8165.6095 294.38631 294.38631 23385.796 23385.796 -1462.4507 -1462.4507 106000 -8086.6345 -8086.6345 -8163.2519 -8163.2519 296.51692 296.51692 23375.065 23375.065 -460.80801 -460.80801 Loop time of 13.2111 on 1 procs for 1000 steps with 2000 atoms Performance: 6.540 ns/day, 3.670 hours/ns, 75.694 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.866 | 12.866 | 12.866 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07763 | 0.07763 | 0.07763 | 0.0 | 0.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21329 | 0.21329 | 0.21329 | 0.0 | 1.61 Other | | 0.05383 | | | 0.41 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: 277086 ave 277086 max 277086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277086 Ave neighs/atom = 138.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.666634788337, Press = -0.284629126374112 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 -8086.6345 -8086.6345 -8163.2519 -8163.2519 296.51692 296.51692 23375.065 23375.065 -460.80801 -460.80801 107000 -8090.6134 -8090.6134 -8165.3615 -8165.3615 289.28292 289.28292 23366.242 23366.242 -47.577445 -47.577445 Loop time of 13.3786 on 1 procs for 1000 steps with 2000 atoms Performance: 6.458 ns/day, 3.716 hours/ns, 74.746 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.095 | 13.095 | 13.095 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057305 | 0.057305 | 0.057305 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17231 | 0.17231 | 0.17231 | 0.0 | 1.29 Other | | 0.05404 | | | 0.40 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: 277446 ave 277446 max 277446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277446 Ave neighs/atom = 138.723 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.680738783632, Press = -0.122639888426428 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 -8090.6134 -8090.6134 -8165.3615 -8165.3615 289.28292 289.28292 23366.242 23366.242 -47.577445 -47.577445 108000 -8085.7977 -8085.7977 -8162.9044 -8162.9044 298.41093 298.41093 23333.806 23333.806 2230.1429 2230.1429 Loop time of 12.8146 on 1 procs for 1000 steps with 2000 atoms Performance: 6.742 ns/day, 3.560 hours/ns, 78.036 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.59 | 12.59 | 12.59 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057061 | 0.057061 | 0.057061 | 0.0 | 0.45 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.15328 | 0.15328 | 0.15328 | 0.0 | 1.20 Other | | 0.01406 | | | 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: 277218 ave 277218 max 277218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277218 Ave neighs/atom = 138.609 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.704508766371, Press = 0.384026400972119 Setting up Verlet run ... Unit style : metal Current step : 108000 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 108000 -8085.7977 -8085.7977 -8162.9044 -8162.9044 298.41093 298.41093 23333.806 23333.806 2230.1429 2230.1429 109000 -8089.9575 -8089.9575 -8164.9719 -8164.9719 290.31332 290.31332 23318.852 23318.852 2922.3564 2922.3564 Loop time of 13.294 on 1 procs for 1000 steps with 2000 atoms Performance: 6.499 ns/day, 3.693 hours/ns, 75.222 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.028 | 13.028 | 13.028 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03772 | 0.03772 | 0.03772 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21392 | 0.21392 | 0.21392 | 0.0 | 1.61 Other | | 0.01433 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 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: 277844 ave 277844 max 277844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277844 Ave neighs/atom = 138.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.713509273863, Press = -0.0757939987689688 Setting up Verlet run ... Unit style : metal Current step : 109000 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 109000 -8089.9575 -8089.9575 -8164.9719 -8164.9719 290.31332 290.31332 23318.852 23318.852 2922.3564 2922.3564 110000 -8088.2853 -8088.2853 -8164.7071 -8164.7071 295.76004 295.76004 23349.884 23349.884 974.37236 974.37236 Loop time of 12.9811 on 1 procs for 1000 steps with 2000 atoms Performance: 6.656 ns/day, 3.606 hours/ns, 77.035 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.72 | 12.72 | 12.72 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038274 | 0.038274 | 0.038274 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20742 | 0.20742 | 0.20742 | 0.0 | 1.60 Other | | 0.01541 | | | 0.12 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: 277938 ave 277938 max 277938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277938 Ave neighs/atom = 138.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.708362694872, Press = -0.489600817347706 Setting up Verlet run ... Unit style : metal Current step : 110000 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 110000 -8088.2853 -8088.2853 -8164.7071 -8164.7071 295.76004 295.76004 23349.884 23349.884 974.37236 974.37236 111000 -8092.7363 -8092.7363 -8166.4781 -8166.4781 285.38815 285.38815 23356.813 23356.813 388.53456 388.53456 Loop time of 13.4495 on 1 procs for 1000 steps with 2000 atoms Performance: 6.424 ns/day, 3.736 hours/ns, 74.352 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.183 | 13.183 | 13.183 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057627 | 0.057627 | 0.057627 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19459 | 0.19459 | 0.19459 | 0.0 | 1.45 Other | | 0.01405 | | | 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: 277492 ave 277492 max 277492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277492 Ave neighs/atom = 138.746 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.705943965192, Press = -0.847255172355105 Setting up Verlet run ... Unit style : metal Current step : 111000 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 111000 -8092.7363 -8092.7363 -8166.4781 -8166.4781 285.38815 285.38815 23356.813 23356.813 388.53456 388.53456 112000 -8087.8276 -8087.8276 -8163.1476 -8163.1476 291.4963 291.4963 23375.076 23375.076 -248.49892 -248.49892 Loop time of 13.607 on 1 procs for 1000 steps with 2000 atoms Performance: 6.350 ns/day, 3.780 hours/ns, 73.491 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 | 13.178 | 13.178 | 13.178 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099033 | 0.099033 | 0.099033 | 0.0 | 0.73 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27563 | 0.27563 | 0.27563 | 0.0 | 2.03 Other | | 0.05437 | | | 0.40 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: 277324 ave 277324 max 277324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277324 Ave neighs/atom = 138.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.69741174172, Press = -0.726205661749332 Setting up Verlet run ... Unit style : metal Current step : 112000 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 112000 -8087.8276 -8087.8276 -8163.1476 -8163.1476 291.4963 291.4963 23375.076 23375.076 -248.49892 -248.49892 113000 -8085.6279 -8085.6279 -8163.894 -8163.894 302.89784 302.89784 23382.102 23382.102 -883.51259 -883.51259 Loop time of 12.9541 on 1 procs for 1000 steps with 2000 atoms Performance: 6.670 ns/day, 3.598 hours/ns, 77.195 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.566 | 12.566 | 12.566 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079218 | 0.079218 | 0.079218 | 0.0 | 0.61 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.27404 | 0.27404 | 0.27404 | 0.0 | 2.12 Other | | 0.03481 | | | 0.27 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: 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 = 292.700836782642, Press = -0.545224926855871 Setting up Verlet run ... Unit style : metal Current step : 113000 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 113000 -8085.6279 -8085.6279 -8163.894 -8163.894 302.89784 302.89784 23382.102 23382.102 -883.51259 -883.51259 114000 -8090.27 -8090.27 -8163.6802 -8163.6802 284.10507 284.10507 23375.497 23375.497 -743.7554 -743.7554 Loop time of 12.7425 on 1 procs for 1000 steps with 2000 atoms Performance: 6.780 ns/day, 3.540 hours/ns, 78.478 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 | 12.354 | 12.354 | 12.354 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098849 | 0.098849 | 0.098849 | 0.0 | 0.78 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.25556 | 0.25556 | 0.25556 | 0.0 | 2.01 Other | | 0.03447 | | | 0.27 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: 277112 ave 277112 max 277112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277112 Ave neighs/atom = 138.556 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.712789022148, Press = -0.289651166467538 Setting up Verlet run ... Unit style : metal Current step : 114000 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 114000 -8090.27 -8090.27 -8163.6802 -8163.6802 284.10507 284.10507 23375.497 23375.497 -743.7554 -743.7554 115000 -8085.1266 -8085.1266 -8163.4502 -8163.4502 303.12045 303.12045 23382.029 23382.029 -697.7419 -697.7419 Loop time of 12.2613 on 1 procs for 1000 steps with 2000 atoms Performance: 7.047 ns/day, 3.406 hours/ns, 81.557 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 | 12.033 | 12.033 | 12.033 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081885 | 0.081885 | 0.081885 | 0.0 | 0.67 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13212 | 0.13212 | 0.13212 | 0.0 | 1.08 Other | | 0.01409 | | | 0.11 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: 277198 ave 277198 max 277198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277198 Ave neighs/atom = 138.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.735176518551, Press = -0.0408757197960928 Setting up Verlet run ... Unit style : metal Current step : 115000 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 115000 -8085.1266 -8085.1266 -8163.4502 -8163.4502 303.12045 303.12045 23382.029 23382.029 -697.7419 -697.7419 116000 -8089.0892 -8089.0892 -8164.9881 -8164.9881 293.73678 293.73678 23357.642 23357.642 887.93934 887.93934 Loop time of 12.4149 on 1 procs for 1000 steps with 2000 atoms Performance: 6.959 ns/day, 3.449 hours/ns, 80.548 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 | 12.23 | 12.23 | 12.23 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038112 | 0.038112 | 0.038112 | 0.0 | 0.31 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.11286 | 0.11286 | 0.11286 | 0.0 | 0.91 Other | | 0.03406 | | | 0.27 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: 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 = 292.751011405951, Press = 0.188431827152208 Setting up Verlet run ... Unit style : metal Current step : 116000 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 116000 -8089.0892 -8089.0892 -8164.9881 -8164.9881 293.73678 293.73678 23357.642 23357.642 887.93934 887.93934 117000 -8089.0219 -8089.0219 -8165.3366 -8165.3366 295.34544 295.34544 23346.459 23346.459 1571.396 1571.396 Loop time of 12.3406 on 1 procs for 1000 steps with 2000 atoms Performance: 7.001 ns/day, 3.428 hours/ns, 81.033 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 | 12.117 | 12.117 | 12.117 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057327 | 0.057327 | 0.057327 | 0.0 | 0.46 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15216 | 0.15216 | 0.15216 | 0.0 | 1.23 Other | | 0.01406 | | | 0.11 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: 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 = 292.740347253711, Press = -0.038881326239178 Setting up Verlet run ... Unit style : metal Current step : 117000 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 117000 -8089.0219 -8089.0219 -8165.3366 -8165.3366 295.34544 295.34544 23346.459 23346.459 1571.396 1571.396 118000 -8091.897 -8091.897 -8166.3527 -8166.3527 288.15146 288.15146 23345.105 23345.105 1075.1155 1075.1155 Loop time of 12.2672 on 1 procs for 1000 steps with 2000 atoms Performance: 7.043 ns/day, 3.408 hours/ns, 81.518 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 | 11.847 | 11.847 | 11.847 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03673 | 0.03673 | 0.03673 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.34954 | 0.34954 | 0.34954 | 0.0 | 2.85 Other | | 0.03368 | | | 0.27 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: 277390 ave 277390 max 277390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277390 Ave neighs/atom = 138.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.743615177099, Press = -0.622808605205946 Setting up Verlet run ... Unit style : metal Current step : 118000 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 118000 -8091.897 -8091.897 -8166.3527 -8166.3527 288.15146 288.15146 23345.105 23345.105 1075.1155 1075.1155 119000 -8089.1837 -8089.1837 -8164.8445 -8164.8445 292.81496 292.81496 23366.123 23366.123 83.427209 83.427209 Loop time of 12.2615 on 1 procs for 1000 steps with 2000 atoms Performance: 7.046 ns/day, 3.406 hours/ns, 81.556 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 | 11.959 | 11.959 | 11.959 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056942 | 0.056942 | 0.056942 | 0.0 | 0.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23218 | 0.23218 | 0.23218 | 0.0 | 1.89 Other | | 0.01382 | | | 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: 277518 ave 277518 max 277518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277518 Ave neighs/atom = 138.759 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.721391785965, Press = -0.625186052667404 Setting up Verlet run ... Unit style : metal Current step : 119000 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 119000 -8089.1837 -8089.1837 -8164.8445 -8164.8445 292.81496 292.81496 23366.123 23366.123 83.427209 83.427209 120000 -8090.4725 -8090.4725 -8165.4427 -8165.4427 290.14253 290.14253 23386.17 23386.17 -1417.9915 -1417.9915 Loop time of 12.2819 on 1 procs for 1000 steps with 2000 atoms Performance: 7.035 ns/day, 3.412 hours/ns, 81.421 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 | 11.979 | 11.979 | 11.979 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13728 | 0.13728 | 0.13728 | 0.0 | 1.12 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1518 | 0.1518 | 0.1518 | 0.0 | 1.24 Other | | 0.01418 | | | 0.12 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: 277320 ave 277320 max 277320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277320 Ave neighs/atom = 138.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.726341215912, Press = -0.537588212414685 Setting up Verlet run ... Unit style : metal Current step : 120000 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 120000 -8090.4725 -8090.4725 -8165.4427 -8165.4427 290.14253 290.14253 23386.17 23386.17 -1417.9915 -1417.9915 121000 -8088.4746 -8088.4746 -8163.2658 -8163.2658 289.44951 289.44951 23405.523 23405.523 -2450.2721 -2450.2721 Loop time of 12.2993 on 1 procs for 1000 steps with 2000 atoms Performance: 7.025 ns/day, 3.416 hours/ns, 81.305 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 | 12.054 | 12.054 | 12.054 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037135 | 0.037135 | 0.037135 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19324 | 0.19324 | 0.19324 | 0.0 | 1.57 Other | | 0.01459 | | | 0.12 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: 276834 ave 276834 max 276834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276834 Ave neighs/atom = 138.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.71504733386, Press = -0.219130069699246 Setting up Verlet run ... Unit style : metal Current step : 121000 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 121000 -8088.4746 -8088.4746 -8163.2658 -8163.2658 289.44951 289.44951 23405.523 23405.523 -2450.2721 -2450.2721 122000 -8089.9964 -8089.9964 -8165.2444 -8165.2444 291.2176 291.2176 23391.774 23391.774 -1885.5056 -1885.5056 Loop time of 12.2678 on 1 procs for 1000 steps with 2000 atoms Performance: 7.043 ns/day, 3.408 hours/ns, 81.514 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 | 11.843 | 11.843 | 11.843 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13664 | 0.13664 | 0.13664 | 0.0 | 1.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27397 | 0.27397 | 0.27397 | 0.0 | 2.23 Other | | 0.0138 | | | 0.11 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: 276998 ave 276998 max 276998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276998 Ave neighs/atom = 138.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.718497094031, Press = 0.329218539166654 Setting up Verlet run ... Unit style : metal Current step : 122000 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 122000 -8089.9964 -8089.9964 -8165.2444 -8165.2444 291.2176 291.2176 23391.774 23391.774 -1885.5056 -1885.5056 123000 -8092.1525 -8092.1525 -8166.7168 -8166.7168 288.57123 288.57123 23362.737 23362.737 95.555439 95.555439 Loop time of 11.8046 on 1 procs for 1000 steps with 2000 atoms Performance: 7.319 ns/day, 3.279 hours/ns, 84.713 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.46 | 11.46 | 11.46 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11729 | 0.11729 | 0.11729 | 0.0 | 0.99 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21306 | 0.21306 | 0.21306 | 0.0 | 1.80 Other | | 0.01402 | | | 0.12 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: 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 flag: Temp = 292.728879981702, Press = 0.306440550190628 Setting up Verlet run ... Unit style : metal Current step : 123000 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 123000 -8092.1525 -8092.1525 -8166.7168 -8166.7168 288.57123 288.57123 23362.737 23362.737 95.555439 95.555439 124000 -8088.388 -8088.388 -8164.5678 -8164.5678 294.82377 294.82377 23354.531 23354.531 702.48882 702.48882 Loop time of 12.3103 on 1 procs for 1000 steps with 2000 atoms Performance: 7.019 ns/day, 3.420 hours/ns, 81.233 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 | 12.057 | 12.057 | 12.057 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056874 | 0.056874 | 0.056874 | 0.0 | 0.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16253 | 0.16253 | 0.16253 | 0.0 | 1.32 Other | | 0.03388 | | | 0.28 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: 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 = 292.711733960858, Press = 0.0883109222290665 Setting up Verlet run ... Unit style : metal Current step : 124000 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 124000 -8088.388 -8088.388 -8164.5678 -8164.5678 294.82377 294.82377 23354.531 23354.531 702.48882 702.48882 125000 -8089.2615 -8089.2615 -8164.3805 -8164.3805 290.71842 290.71842 23344.993 23344.993 1430.3978 1430.3978 Loop time of 10.3789 on 1 procs for 1000 steps with 2000 atoms Performance: 8.325 ns/day, 2.883 hours/ns, 96.350 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.076 | 10.076 | 10.076 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076982 | 0.076982 | 0.076982 | 0.0 | 0.74 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21193 | 0.21193 | 0.21193 | 0.0 | 2.04 Other | | 0.01395 | | | 0.13 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: 277226 ave 277226 max 277226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277226 Ave neighs/atom = 138.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.724625994164, Press = -0.31667022604579 Setting up Verlet run ... Unit style : metal Current step : 125000 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 125000 -8089.2615 -8089.2615 -8164.3805 -8164.3805 290.71842 290.71842 23344.993 23344.993 1430.3978 1430.3978 126000 -8088.4972 -8088.4972 -8164.7229 -8164.7229 295.0013 295.0013 23349.48 23349.48 1210.7283 1210.7283 Loop time of 11.5369 on 1 procs for 1000 steps with 2000 atoms Performance: 7.489 ns/day, 3.205 hours/ns, 86.678 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.262 | 11.262 | 11.262 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056078 | 0.056078 | 0.056078 | 0.0 | 0.49 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.20491 | 0.20491 | 0.20491 | 0.0 | 1.78 Other | | 0.01384 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 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: 277348 ave 277348 max 277348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277348 Ave neighs/atom = 138.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.724427879403, Press = -0.530092710783625 Setting up Verlet run ... Unit style : metal Current step : 126000 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 126000 -8088.4972 -8088.4972 -8164.7229 -8164.7229 295.0013 295.0013 23349.48 23349.48 1210.7283 1210.7283 127000 -8090.8059 -8090.8059 -8166.209 -8166.209 291.81782 291.81782 23351.872 23351.872 764.29657 764.29657 Loop time of 9.17816 on 1 procs for 1000 steps with 2000 atoms Performance: 9.414 ns/day, 2.549 hours/ns, 108.954 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0142 | 9.0142 | 9.0142 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037113 | 0.037113 | 0.037113 | 0.0 | 0.40 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.11228 | 0.11228 | 0.11228 | 0.0 | 1.22 Other | | 0.0145 | | | 0.16 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: 277584 ave 277584 max 277584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277584 Ave neighs/atom = 138.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.728530418403, Press = -0.622578543561447 Setting up Verlet run ... Unit style : metal Current step : 127000 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 127000 -8090.8059 -8090.8059 -8166.209 -8166.209 291.81782 291.81782 23351.872 23351.872 764.29657 764.29657 128000 -8081.5045 -8081.5045 -8160.2409 -8160.2409 304.71821 304.71821 23373.748 23373.748 161.39283 161.39283 Loop time of 11.5596 on 1 procs for 1000 steps with 2000 atoms Performance: 7.474 ns/day, 3.211 hours/ns, 86.508 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.376 | 11.376 | 11.376 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057476 | 0.057476 | 0.057476 | 0.0 | 0.50 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.11186 | 0.11186 | 0.11186 | 0.0 | 0.97 Other | | 0.01421 | | | 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: 277198 ave 277198 max 277198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277198 Ave neighs/atom = 138.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.740888273497, Press = -0.815743752269241 Setting up Verlet run ... Unit style : metal Current step : 128000 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 128000 -8081.5045 -8081.5045 -8160.2409 -8160.2409 304.71821 304.71821 23373.748 23373.748 161.39283 161.39283 129000 -8088.8413 -8088.8413 -8163.4808 -8163.4808 288.86233 288.86233 23378.123 23378.123 -794.4743 -794.4743 Loop time of 10.2314 on 1 procs for 1000 steps with 2000 atoms Performance: 8.445 ns/day, 2.842 hours/ns, 97.738 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9259 | 9.9259 | 9.9259 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057342 | 0.057342 | 0.057342 | 0.0 | 0.56 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23355 | 0.23355 | 0.23355 | 0.0 | 2.28 Other | | 0.01452 | | | 0.14 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: 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 = 292.766376970362, Press = -0.528717165269917 Setting up Verlet run ... Unit style : metal Current step : 129000 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 129000 -8088.8413 -8088.8413 -8163.4808 -8163.4808 288.86233 288.86233 23378.123 23378.123 -794.4743 -794.4743 130000 -8088.8341 -8088.8341 -8164.2096 -8164.2096 291.71113 291.71113 23366.088 23366.088 -93.485207 -93.485207 Loop time of 9.44821 on 1 procs for 1000 steps with 2000 atoms Performance: 9.145 ns/day, 2.625 hours/ns, 105.840 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1993 | 9.1993 | 9.1993 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077563 | 0.077563 | 0.077563 | 0.0 | 0.82 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14255 | 0.14255 | 0.14255 | 0.0 | 1.51 Other | | 0.02872 | | | 0.30 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: 277142 ave 277142 max 277142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277142 Ave neighs/atom = 138.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.768080251727, Press = -0.642017779841872 Setting up Verlet run ... Unit style : metal Current step : 130000 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 130000 -8088.8341 -8088.8341 -8164.2096 -8164.2096 291.71113 291.71113 23366.088 23366.088 -93.485207 -93.485207 131000 -8089.877 -8089.877 -8165.1233 -8165.1233 291.2113 291.2113 23389.016 23389.016 -1678.1159 -1678.1159 Loop time of 10.7356 on 1 procs for 1000 steps with 2000 atoms Performance: 8.048 ns/day, 2.982 hours/ns, 93.148 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 | 10.423 | 10.423 | 10.423 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076991 | 0.076991 | 0.076991 | 0.0 | 0.72 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.22133 | 0.22133 | 0.22133 | 0.0 | 2.06 Other | | 0.01395 | | | 0.13 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: 277244 ave 277244 max 277244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277244 Ave neighs/atom = 138.622 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.773891199736, Press = -0.564984595565166 Setting up Verlet run ... Unit style : metal Current step : 131000 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 131000 -8089.877 -8089.877 -8165.1233 -8165.1233 291.2113 291.2113 23389.016 23389.016 -1678.1159 -1678.1159 132000 -8087.0964 -8087.0964 -8165.3089 -8165.3089 302.69052 302.69052 23411.72 23411.72 -3031.3725 -3031.3725 Loop time of 9.45424 on 1 procs for 1000 steps with 2000 atoms Performance: 9.139 ns/day, 2.626 hours/ns, 105.773 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 | 9.2513 | 9.2513 | 9.2513 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037941 | 0.037941 | 0.037941 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1511 | 0.1511 | 0.1511 | 0.0 | 1.60 Other | | 0.01388 | | | 0.15 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: 276922 ave 276922 max 276922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276922 Ave neighs/atom = 138.461 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.765889994533, Press = -0.143737709835424 Setting up Verlet run ... Unit style : metal Current step : 132000 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 132000 -8087.0964 -8087.0964 -8165.3089 -8165.3089 302.69052 302.69052 23411.72 23411.72 -3031.3725 -3031.3725 133000 -8089.1473 -8089.1473 -8164.5033 -8164.5033 291.63516 291.63516 23373.743 23373.743 -914.89958 -914.89958 Loop time of 9.71563 on 1 procs for 1000 steps with 2000 atoms Performance: 8.893 ns/day, 2.699 hours/ns, 102.927 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5311 | 9.5311 | 9.5311 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037456 | 0.037456 | 0.037456 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13293 | 0.13293 | 0.13293 | 0.0 | 1.37 Other | | 0.01408 | | | 0.14 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: 276580 ave 276580 max 276580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276580 Ave neighs/atom = 138.29 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.77995669565, Press = 0.107215300850872 Setting up Verlet run ... Unit style : metal Current step : 133000 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 133000 -8089.1473 -8089.1473 -8164.5033 -8164.5033 291.63516 291.63516 23373.743 23373.743 -914.89958 -914.89958 134000 -8086.5229 -8086.5229 -8163.561 -8163.561 298.14546 298.14546 23362.62 23362.62 275.5809 275.5809 Loop time of 10.1861 on 1 procs for 1000 steps with 2000 atoms Performance: 8.482 ns/day, 2.829 hours/ns, 98.173 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8723 | 9.8723 | 9.8723 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097455 | 0.097455 | 0.097455 | 0.0 | 0.96 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20192 | 0.20192 | 0.20192 | 0.0 | 1.98 Other | | 0.01435 | | | 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: 277246 ave 277246 max 277246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277246 Ave neighs/atom = 138.623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.788451273812, Press = -0.0391336615189255 Setting up Verlet run ... Unit style : metal Current step : 134000 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 134000 -8086.5229 -8086.5229 -8163.561 -8163.561 298.14546 298.14546 23362.62 23362.62 275.5809 275.5809 135000 -8089.3545 -8089.3545 -8165.3961 -8165.3961 294.28895 294.28895 23351.022 23351.022 856.69 856.69 Loop time of 10.2573 on 1 procs for 1000 steps with 2000 atoms Performance: 8.423 ns/day, 2.849 hours/ns, 97.492 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 | 9.9884 | 9.9884 | 9.9884 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078484 | 0.078484 | 0.078484 | 0.0 | 0.77 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17537 | 0.17537 | 0.17537 | 0.0 | 1.71 Other | | 0.01496 | | | 0.15 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: 277440 ave 277440 max 277440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277440 Ave neighs/atom = 138.72 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.81178713235, Press = -0.460463361581976 Setting up Verlet run ... Unit style : metal Current step : 135000 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 135000 -8089.3545 -8089.3545 -8165.3961 -8165.3961 294.28895 294.28895 23351.022 23351.022 856.69 856.69 136000 -8085.6899 -8085.6899 -8162.9489 -8162.9489 299.00021 299.00021 23357.298 23357.298 697.42755 697.42755 Loop time of 9.50502 on 1 procs for 1000 steps with 2000 atoms Performance: 9.090 ns/day, 2.640 hours/ns, 105.208 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2126 | 9.2126 | 9.2126 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041362 | 0.041362 | 0.041362 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21604 | 0.21604 | 0.21604 | 0.0 | 2.27 Other | | 0.03499 | | | 0.37 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: 277334 ave 277334 max 277334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277334 Ave neighs/atom = 138.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.819481942785, Press = -0.554690675795579 Setting up Verlet run ... Unit style : metal Current step : 136000 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 136000 -8085.6899 -8085.6899 -8162.9489 -8162.9489 299.00021 299.00021 23357.298 23357.298 697.42755 697.42755 137000 -8089.8181 -8089.8181 -8165.0316 -8165.0316 291.08415 291.08415 23355.146 23355.146 693.89585 693.89585 Loop time of 12.6887 on 1 procs for 1000 steps with 2000 atoms Performance: 6.809 ns/day, 3.525 hours/ns, 78.810 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 | 12.316 | 12.316 | 12.316 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10059 | 0.10059 | 0.10059 | 0.0 | 0.79 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.21597 | 0.21597 | 0.21597 | 0.0 | 1.70 Other | | 0.0558 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 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 = 292.834238931637, Press = -0.587045115427245 Setting up Verlet run ... Unit style : metal Current step : 137000 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 137000 -8089.8181 -8089.8181 -8165.0316 -8165.0316 291.08415 291.08415 23355.146 23355.146 693.89585 693.89585 138000 -8086.1082 -8086.1082 -8162.5037 -8162.5037 295.65824 295.65824 23358.992 23358.992 584.62442 584.62442 Loop time of 12.9162 on 1 procs for 1000 steps with 2000 atoms Performance: 6.689 ns/day, 3.588 hours/ns, 77.422 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 | 12.62 | 12.62 | 12.62 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10094 | 0.10094 | 0.10094 | 0.0 | 0.78 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17838 | 0.17838 | 0.17838 | 0.0 | 1.38 Other | | 0.01641 | | | 0.13 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: 277420 ave 277420 max 277420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277420 Ave neighs/atom = 138.71 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.856758948991, Press = -0.565139632813912 Setting up Verlet run ... Unit style : metal Current step : 138000 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 138000 -8086.1082 -8086.1082 -8162.5037 -8162.5037 295.65824 295.65824 23358.992 23358.992 584.62442 584.62442 139000 -8086.8593 -8086.8593 -8163.4409 -8163.4409 296.37838 296.37838 23360.101 23360.101 474.19888 474.19888 Loop time of 12.7509 on 1 procs for 1000 steps with 2000 atoms Performance: 6.776 ns/day, 3.542 hours/ns, 78.426 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 | 12.413 | 12.413 | 12.413 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10108 | 0.10108 | 0.10108 | 0.0 | 0.79 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19819 | 0.19819 | 0.19819 | 0.0 | 1.55 Other | | 0.03881 | | | 0.30 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: 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 = 292.863306218945, Press = -0.611482507775966 Setting up Verlet run ... Unit style : metal Current step : 139000 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 139000 -8086.8593 -8086.8593 -8163.4409 -8163.4409 296.37838 296.37838 23360.101 23360.101 474.19888 474.19888 140000 -8092.3547 -8092.3547 -8166.8168 -8166.8168 288.17591 288.17591 23369.008 23369.008 -469.63505 -469.63505 Loop time of 12.7134 on 1 procs for 1000 steps with 2000 atoms Performance: 6.796 ns/day, 3.531 hours/ns, 78.657 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 | 12.483 | 12.483 | 12.483 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059765 | 0.059765 | 0.059765 | 0.0 | 0.47 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15531 | 0.15531 | 0.15531 | 0.0 | 1.22 Other | | 0.01557 | | | 0.12 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: 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 = 292.851423309775, Press = -0.644956057991842 Setting up Verlet run ... Unit style : metal Current step : 140000 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 140000 -8092.3547 -8092.3547 -8166.8168 -8166.8168 288.17591 288.17591 23369.008 23369.008 -469.63505 -469.63505 141000 -8088.3258 -8088.3258 -8165.016 -8165.016 296.7987 296.7987 23385.464 23385.464 -1484.5178 -1484.5178 Loop time of 12.5251 on 1 procs for 1000 steps with 2000 atoms Performance: 6.898 ns/day, 3.479 hours/ns, 79.840 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 | 12.278 | 12.278 | 12.278 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078578 | 0.078578 | 0.078578 | 0.0 | 0.63 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.13381 | 0.13381 | 0.13381 | 0.0 | 1.07 Other | | 0.03423 | | | 0.27 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: 277316 ave 277316 max 277316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277316 Ave neighs/atom = 138.658 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.8458867051, Press = -0.77342313061802 Setting up Verlet run ... Unit style : metal Current step : 141000 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 141000 -8088.3258 -8088.3258 -8165.016 -8165.016 296.7987 296.7987 23385.464 23385.464 -1484.5178 -1484.5178 142000 -8086.4468 -8086.4468 -8163.5152 -8163.5152 298.26272 298.26272 23401.792 23401.792 -2380.7705 -2380.7705 Loop time of 12.6981 on 1 procs for 1000 steps with 2000 atoms Performance: 6.804 ns/day, 3.527 hours/ns, 78.752 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 | 12.407 | 12.407 | 12.407 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079335 | 0.079335 | 0.079335 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19584 | 0.19584 | 0.19584 | 0.0 | 1.54 Other | | 0.01595 | | | 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: 276942 ave 276942 max 276942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276942 Ave neighs/atom = 138.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.842584393513, Press = -0.524898199358907 Setting up Verlet run ... Unit style : metal Current step : 142000 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 142000 -8086.4468 -8086.4468 -8163.5152 -8163.5152 298.26272 298.26272 23401.792 23401.792 -2380.7705 -2380.7705 143000 -8088.585 -8088.585 -8165.5481 -8165.5481 297.85516 297.85516 23396.075 23396.075 -2085.7858 -2085.7858 Loop time of 12.9476 on 1 procs for 1000 steps with 2000 atoms Performance: 6.673 ns/day, 3.597 hours/ns, 77.234 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 | 12.611 | 12.611 | 12.611 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10211 | 0.10211 | 0.10211 | 0.0 | 0.79 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19785 | 0.19785 | 0.19785 | 0.0 | 1.53 Other | | 0.03649 | | | 0.28 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: 277118 ave 277118 max 277118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277118 Ave neighs/atom = 138.559 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.847340926479, Press = -0.271507406812444 Setting up Verlet run ... Unit style : metal Current step : 143000 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 143000 -8088.585 -8088.585 -8165.5481 -8165.5481 297.85516 297.85516 23396.075 23396.075 -2085.7858 -2085.7858 144000 -8088.8617 -8088.8617 -8163.6219 -8163.6219 289.32968 289.32968 23374.883 23374.883 -539.4236 -539.4236 Loop time of 12.5505 on 1 procs for 1000 steps with 2000 atoms Performance: 6.884 ns/day, 3.486 hours/ns, 79.678 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 | 12.19 | 12.19 | 12.19 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039407 | 0.039407 | 0.039407 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26542 | 0.26542 | 0.26542 | 0.0 | 2.11 Other | | 0.05538 | | | 0.44 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: 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 = 292.840011643364, Press = 0.12684101758306 Setting up Verlet run ... Unit style : metal Current step : 144000 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 144000 -8088.8617 -8088.8617 -8163.6219 -8163.6219 289.32968 289.32968 23374.883 23374.883 -539.4236 -539.4236 145000 -8087.8606 -8087.8606 -8163.2466 -8163.2466 291.75145 291.75145 23339.068 23339.068 1651.7646 1651.7646 Loop time of 12.4202 on 1 procs for 1000 steps with 2000 atoms Performance: 6.956 ns/day, 3.450 hours/ns, 80.514 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 | 12.024 | 12.024 | 12.024 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079673 | 0.079673 | 0.079673 | 0.0 | 0.64 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.28115 | 0.28115 | 0.28115 | 0.0 | 2.26 Other | | 0.03563 | | | 0.29 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 Histo 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276084 ave 276084 max 276084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276084 Ave neighs/atom = 138.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.768923005599, Press = -0.384657011142422 Setting up Verlet run ... Unit style : metal Current step : 145000 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 145000 -8099.8562 -8099.8562 -8169.704 -8169.704 270.31821 270.31821 23354.728 23354.728 -91.537297 -91.537297 146000 -8101.7514 -8101.7514 -8171.139 -8171.139 268.53715 268.53715 23343.867 23343.867 351.60945 351.60945 Loop time of 12.4936 on 1 procs for 1000 steps with 2000 atoms Performance: 6.916 ns/day, 3.470 hours/ns, 80.041 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 | 12.24 | 12.24 | 12.24 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040381 | 0.040381 | 0.040381 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1772 | 0.1772 | 0.1772 | 0.0 | 1.42 Other | | 0.03602 | | | 0.29 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: 277074 ave 277074 max 277074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277074 Ave neighs/atom = 138.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.774803539131, Press = -0.0929430106384182 Setting up Verlet run ... Unit style : metal Current step : 146000 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 146000 -8101.7514 -8101.7514 -8171.139 -8171.139 268.53715 268.53715 23343.867 23343.867 351.60945 351.60945 147000 -8100.6244 -8100.6244 -8172.2467 -8172.2467 277.18559 277.18559 23340.237 23340.237 826.89432 826.89432 Loop time of 12.4244 on 1 procs for 1000 steps with 2000 atoms Performance: 6.954 ns/day, 3.451 hours/ns, 80.486 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 | 12.073 | 12.073 | 12.073 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079825 | 0.079825 | 0.079825 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25598 | 0.25598 | 0.25598 | 0.0 | 2.06 Other | | 0.01543 | | | 0.12 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: 277106 ave 277106 max 277106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277106 Ave neighs/atom = 138.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.787876378376, Press = 0.137568856572398 Setting up Verlet run ... Unit style : metal Current step : 147000 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 147000 -8100.6244 -8100.6244 -8172.2467 -8172.2467 277.18559 277.18559 23340.237 23340.237 826.89432 826.89432 148000 -8101.1937 -5.56993 745.56993 148000 -8090.7195 -8090.7195 -8164.0399 -8164.0399 283.7576 283.7576 23365.117 23365.117 195.18735 195.18735 Loop time of 12.8062 on 1 procs for 1000 steps with 2000 atoms Performance: 6.747 ns/day, 3.557 hours/ns, 78.087 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 | 12.501 | 12.501 | 12.501 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10993 | 0.10993 | 0.10993 | 0.0 | 0.86 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15903 | 0.15903 | 0.15903 | 0.0 | 1.24 Other | | 0.03618 | | | 0.28 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: 277688 ave 277688 max 277688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277688 Ave neighs/atom = 138.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88469316281, Press = -0.548882118073948 Setting up Verlet run ... Unit style : metal Current step : 148000 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 148000 -8090.7195 -8090.7195 -8164.0399 -8164.0399 283.7576 283.7576 23365.117 23365.117 195.18735 195.18735 149000 -8086.863 -8086.863 -8162.7769 -8162.7769 293.79462 293.79462 23397.845 23397.845 -2020.9705 -2020.9705 Loop time of 12.6869 on 1 procs for 1000 steps with 2000 atoms Performance: 6.810 ns/day, 3.524 hours/ns, 78.822 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 | 12.343 | 12.343 | 12.343 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040687 | 0.040687 | 0.040687 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26802 | 0.26802 | 0.26802 | 0.0 | 2.11 Other | | 0.03545 | | | 0.28 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: 277150 ave 277150 max 277150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277150 Ave neighs/atom = 138.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.886501789068, Press = -0.69448048333008 Setting up Verlet run ... Unit style : metal Current step : 149000 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 149000 -8086.863 -8086.863 -8162.7769 -8162.7769 293.79462 293.79462 23397.845 23397.845 -2020.9705 -2020.9705 150000 -8088.9679 -8088.9679 -8164.8393 -8164.8393 293.62987 293.62987 23425.188 23425.188 -4161.2069 -4161.2069 Loop time of 12.4099 on 1 procs for 1000 steps with 2000 atoms Performance: 6.962 ns/day, 3.447 hours/ns, 80.581 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 | 12.068 | 12.068 | 12.068 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099717 | 0.099717 | 0.099717 | 0.0 | 0.80 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1969 | 0.1969 | 0.1969 | 0.0 | 1.59 Other | | 0.04528 | | | 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: 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 = 292.884413913538, Press = -0.323720236235155 Setting up Verlet run ... Unit style : metal Current step : 150000 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 150000 -8088.9679 -8088.9679 -8164.8393 -8164.8393 293.62987 293.62987 23425.188 23425.188 -4161.2069 -4161.2069 151000 -8082.8453 -8082.8453 -8161.0663 -8161.0663 302.72334 302.72334 23400.957 23400.957 -2115.1506 -2115.1506 Loop time of 12.3798 on 1 procs for 1000 steps with 2000 atoms Performance: 6.979 ns/day, 3.439 hours/ns, 80.777 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 | 12.03 | 12.03 | 12.03 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079409 | 0.079409 | 0.079409 | 0.0 | 0.64 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23255 | 0.23255 | 0.23255 | 0.0 | 1.88 Other | | 0.03824 | | | 0.31 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: 276780 ave 276780 max 276780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276780 Ave neighs/atom = 138.39 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.90264306579, Press = -0.0493536748875883 Setting up Verlet run ... Unit style : metal Current step : 151000 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 151000 -8082.8453 -8082.8453 -8161.0663 -8161.0663 302.72334 302.72334 23400.957 23400.957 -2115.1506 -2115.1506 152000 -8089.9197 -8089.9197 -8164.8441 -8164.8441 289.96547 289.96547 23356.137 23356.137 411.60796 411.60796 Loop time of 12.4996 on 1 procs for 1000 steps with 2000 atoms Performance: 6.912 ns/day, 3.472 hours/ns, 80.002 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 | 12.21 | 12.21 | 12.21 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059245 | 0.059245 | 0.059245 | 0.0 | 0.47 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.21528 | 0.21528 | 0.21528 | 0.0 | 1.72 Other | | 0.01528 | | | 0.12 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: 277032 ave 277032 max 277032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277032 Ave neighs/atom = 138.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.920132903003, Press = -0.0118110575158314 Setting up Verlet run ... Unit style : metal Current step : 152000 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 152000 -8089.9197 -8089.9197 -8164.8441 -8164.8441 289.96547 289.96547 23356.137 23356.137 411.60796 411.60796 153000 -8086.0282 -8086.0282 -8162.4047 -8162.4047 295.58526 295.58526 23353.769 23353.769 1106.4294 1106.4294 Loop time of 12.861 on 1 procs for 1000 steps with 2000 atoms Performance: 6.718 ns/day, 3.572 hours/ns, 77.754 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 | 12.623 | 12.623 | 12.623 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042433 | 0.042433 | 0.042433 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.17839 | 0.17839 | 0.17839 | 0.0 | 1.39 Other | | 0.01705 | | | 0.13 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: 277650 ave 277650 max 277650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277650 Ave neighs/atom = 138.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.933019711398, Press = -0.223460423492285 Setting up Verlet run ... Unit style : metal Current step : 153000 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 153000 -8086.0282 -8086.0282 -8162.4047 -8162.4047 295.58526 295.58526 23353.769 23353.769 1106.4294 1106.4294 154000 -8089.0589 -8089.0589 -8164.5552 -8164.5552 292.17828 292.17828 23347.975 23347.975 1099.9089 1099.9089 Loop time of 12.666 on 1 procs for 1000 steps with 2000 atoms Performance: 6.821 ns/day, 3.518 hours/ns, 78.952 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 | 12.348 | 12.348 | 12.348 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059975 | 0.059975 | 0.059975 | 0.0 | 0.47 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23468 | 0.23468 | 0.23468 | 0.0 | 1.85 Other | | 0.02333 | | | 0.18 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: 277608 ave 277608 max 277608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277608 Ave neighs/atom = 138.804 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.956573149826, Press = -0.507455844413486 Setting up Verlet run ... Unit style : metal Current step : 154000 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 154000 -8089.0589 -8089.0589 -8164.5552 -8164.5552 292.17828 292.17828 23347.975 23347.975 1099.9089 1099.9089 155000 -8086.7878 -8086.7878 -8164.2079 -8164.2079 299.62382 299.62382 23366.616 23366.616 326.48764 326.48764 Loop time of 12.5038 on 1 procs for 1000 steps with 2000 atoms Performance: 6.910 ns/day, 3.473 hours/ns, 79.976 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 | 12.143 | 12.143 | 12.143 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13866 | 0.13866 | 0.13866 | 0.0 | 1.11 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.20746 | 0.20746 | 0.20746 | 0.0 | 1.66 Other | | 0.01501 | | | 0.12 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: 277634 ave 277634 max 277634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277634 Ave neighs/atom = 138.817 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.958021389655, Press = -1.3606787960306 Setting up Verlet run ... Unit style : metal Current step : 155000 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 155000 -8086.7878 -8086.7878 -8164.2079 -8164.2079 299.62382 299.62382 23366.616 23366.616 326.48764 326.48764 156000 -8091.3553 -8091.3553 -8165.0715 -8165.0715 285.28937 285.28937 23397.118 23397.118 -2227.8915 -2227.8915 Loop time of 12.5483 on 1 procs for 1000 steps with 2000 atoms Performance: 6.885 ns/day, 3.486 hours/ns, 79.692 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.208 | 12.208 | 12.208 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059457 | 0.059457 | 0.059457 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25576 | 0.25576 | 0.25576 | 0.0 | 2.04 Other | | 0.02522 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 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: 277274 ave 277274 max 277274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277274 Ave neighs/atom = 138.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.957046756678, Press = -0.915045410158807 Setting up Verlet run ... Unit style : metal Current step : 156000 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 156000 -8091.3553 -8091.3553 -8165.0715 -8165.0715 285.28937 285.28937 23397.118 23397.118 -2227.8915 -2227.8915 157000 -8089.067 -8089.067 -8164.964 -8164.964 293.72934 293.72934 23395.774 23395.774 -1995.4038 -1995.4038 Loop time of 12.4437 on 1 procs for 1000 steps with 2000 atoms Performance: 6.943 ns/day, 3.457 hours/ns, 80.362 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 | 12.119 | 12.119 | 12.119 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1132 | 0.1132 | 0.1132 | 0.0 | 0.91 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19632 | 0.19632 | 0.19632 | 0.0 | 1.58 Other | | 0.01499 | | | 0.12 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: 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 = 292.938997774397, Press = -0.433443655497684 Setting up Verlet run ... Unit style : metal Current step : 157000 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 157000 -8089.067 -8089.067 -8164.964 -8164.964 293.72934 293.72934 23395.774 23395.774 -1995.4038 -1995.4038 158000 -8090.9698 -8090.9698 -8166.3233 -8166.3233 291.62555 291.62555 23383.627 23383.627 -1153.872 -1153.872 Loop time of 12.5059 on 1 procs for 1000 steps with 2000 atoms Performance: 6.909 ns/day, 3.474 hours/ns, 79.962 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 | 12.217 | 12.217 | 12.217 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039193 | 0.039193 | 0.039193 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1756 | 0.1756 | 0.1756 | 0.0 | 1.40 Other | | 0.07376 | | | 0.59 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: 277032 ave 277032 max 277032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277032 Ave neighs/atom = 138.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.938888422984, Press = -0.22306918682901 Setting up Verlet run ... Unit style : metal Current step : 158000 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 158000 -8090.9698 -8090.9698 -8166.3233 -8166.3233 291.62555 291.62555 23383.627 23383.627 -1153.872 -1153.872 159000 -8087.8531 -8087.8531 -8162.9955 -8162.9955 290.80912 290.80912 23366.454 23366.454 26.857274 26.857274 Loop time of 12.341 on 1 procs for 1000 steps with 2000 atoms Performance: 7.001 ns/day, 3.428 hours/ns, 81.031 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 | 12.033 | 12.033 | 12.033 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11936 | 0.11936 | 0.11936 | 0.0 | 0.97 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17365 | 0.17365 | 0.17365 | 0.0 | 1.41 Other | | 0.0154 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5468 ave 5468 max 5468 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: 276962 ave 276962 max 276962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276962 Ave neighs/atom = 138.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.918958042412, Press = -0.0160026816990232 Setting up Verlet run ... Unit style : metal Current step : 159000 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 159000 -8087.8531 -8087.8531 -8162.9955 -8162.9955 290.80912 290.80912 23366.454 23366.454 26.857274 26.857274 160000 -8089.8515 -8089.8515 -8167.4122 -8167.4122 300.16825 300.16825 23345.639 23345.639 1407.2739 1407.2739 Loop time of 12.4401 on 1 procs for 1000 steps with 2000 atoms Performance: 6.945 ns/day, 3.456 hours/ns, 80.385 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 | 12.071 | 12.071 | 12.071 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15913 | 0.15913 | 0.15913 | 0.0 | 1.28 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.17509 | 0.17509 | 0.17509 | 0.0 | 1.41 Other | | 0.03504 | | | 0.28 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: 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 = 292.923729044533, Press = 0.348693090582785 Setting up Verlet run ... Unit style : metal Current step : 160000 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 160000 -8089.8515 -8089.8515 -8167.4122 -8167.4122 300.16825 300.16825 23345.639 23345.639 1407.2739 1407.2739 161000 -8085.5472 -8085.5472 -8162.3866 -8162.3866 297.37632 297.37632 23310.664 23310.664 3887.8034 3887.8034 Loop time of 12.4862 on 1 procs for 1000 steps with 2000 atoms Performance: 6.920 ns/day, 3.468 hours/ns, 80.088 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 | 12.195 | 12.195 | 12.195 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09971 | 0.09971 | 0.09971 | 0.0 | 0.80 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17568 | 0.17568 | 0.17568 | 0.0 | 1.41 Other | | 0.01563 | | | 0.13 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: 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 = 292.939559975565, Press = 0.0748560422240378 Setting up Verlet run ... Unit style : metal Current step : 161000 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 161000 -8085.5472 -8085.5472 -8162.3866 -8162.3866 297.37632 297.37632 23310.664 23310.664 3887.8034 3887.8034 162000 -8090.2242 -8090.2242 -8165.9892 -8165.9892 293.21831 293.21831 23333.901 23333.901 2105.6801 2105.6801 Loop time of 12.1711 on 1 procs for 1000 steps with 2000 atoms Performance: 7.099 ns/day, 3.381 hours/ns, 82.162 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.921 | 11.921 | 11.921 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039667 | 0.039667 | 0.039667 | 0.0 | 0.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17565 | 0.17565 | 0.17565 | 0.0 | 1.44 Other | | 0.03519 | | | 0.29 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: 278064 ave 278064 max 278064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278064 Ave neighs/atom = 139.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.954798853097, Press = -0.448191247467309 Setting up Verlet run ... Unit style : metal Current step : 162000 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 162000 -8090.2242 -8090.2242 -8165.9892 -8165.9892 293.21831 293.21831 23333.901 23333.901 2105.6801 2105.6801 163000 -8085.8231 -8085.8231 -8162.8162 -8162.8162 297.97104 297.97104 23370.578 23370.578 -248.62166 -248.62166 Loop time of 11.7094 on 1 procs for 1000 steps with 2000 atoms Performance: 7.379 ns/day, 3.253 hours/ns, 85.401 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.426 | 11.426 | 11.426 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079468 | 0.079468 | 0.079468 | 0.0 | 0.68 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18828 | 0.18828 | 0.18828 | 0.0 | 1.61 Other | | 0.01534 | | | 0.13 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: 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 = 292.968322693386, Press = -0.61122845735725 Setting up Verlet run ... Unit style : metal Current step : 163000 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 163000 -8085.8231 -8085.8231 -8162.8162 -8162.8162 297.97104 297.97104 23370.578 23370.578 -248.62166 -248.62166 164000 -8087.875 -8087.875 -8164.0967 -8164.0967 294.98609 294.98609 23383.409 23383.409 -990.55255 -990.55255 Loop time of 11.0501 on 1 procs for 1000 steps with 2000 atoms Performance: 7.819 ns/day, 3.069 hours/ns, 90.497 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.762 | 10.762 | 10.762 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11832 | 0.11832 | 0.11832 | 0.0 | 1.07 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15448 | 0.15448 | 0.15448 | 0.0 | 1.40 Other | | 0.01493 | | | 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: 277460 ave 277460 max 277460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277460 Ave neighs/atom = 138.73 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.966413789401, Press = -0.487676438862566 Setting up Verlet run ... Unit style : metal Current step : 164000 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 7253 270.74659 270.74659 23398.963 23398.963 -3155.9464 -3155.9464 165000 -8101.4358 -8101.4358 -8171.7353 -8171.7353 272.06614 272.06614 23371.106 23371.106 -1367.0076 -1367.0076 Loop time of 12.213 on 1 procs for 1000 steps with 2000 atoms Performance: 7.074 ns/day, 3.393 hours/ns, 81.880 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.929 | 11.929 | 11.929 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083442 | 0.083442 | 0.083442 | 0.0 | 0.68 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1553 | 0.1553 | 0.1553 | 0.0 | 1.27 Other | | 0.04533 | | | 0.37 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: 276508 ave 276508 max 276508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276508 Ave neighs/atom = 138.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.840764407875, Press = -0.170024449229196 Setting up Verlet run ... Unit style : metal Current step : 165000 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 165000 -8101.4358 -8101.4358 -8171.7353 -8171.7353 272.06614 272.06614 23371.106 23371.106 -1367.0076 -1367.0076 166000 -8102.6665 -8102.6665 -8173.6745 -8173.6745 274.80823 274.80823 23354.762 23354.762 -231.6237 -231.6237 Loop time of 11.3013 on 1 procs for 1000 steps with 2000 atoms Performance: 7.645 ns/day, 3.139 hours/ns, 88.485 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 | 11.033 | 11.033 | 11.033 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059328 | 0.059328 | 0.059328 | 0.0 | 0.52 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.195 | 0.195 | 0.195 | 0.0 | 1.73 Other | | 0.01445 | | | 0.13 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: 276668 ave 276668 max 276668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276668 Ave neighs/atom = 138.334 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.843875125549, Press = -0.0831144976203888 Setting up Verlet run ... Unit style : metal Current step : 166000 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 166000 -8102.6665 -8102.6665 -8173.6745 -8173.6745 274.80823 274.80823 23354.762 23354.762 -231.6237 -231.6237 167000 -8098.3737 -8098.3737 -8170.0283 -8170.0283 277.31087 277.31087 23356.852 23356.852 -33.913998 -33.913998 Loop time of 10.9344 on 1 procs for 1000 steps with 2000 atoms Performance: 7.902 ns/day, 3.037 hours/ns, 91.455 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.646 | 10.646 | 10.646 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05898 | 0.05898 | 0.05898 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19472 | 0.19472 | 0.19472 | 0.0 | 1.78 Other | | 0.03466 | | | 0.32 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: 276750 ave 276750 max 276750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276750 Ave neighs/atom = 138.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.834282132375, Press = -0.152033836475827 Setting up Verlet run ... Unit style : metal Current step : 167000 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 167000 -8098.3737 -8098.3737 -8170.0283 -8170.0283 277.31087 277.31087 23356.852 23356.852 -33.913998 -33.913998 168000 -8103.0749 -8103.0749 -8172.1788 -8172.1788 267.43945 267.43945 23341.717 23341.717 499.89829 499.89829 Loop time of 9.62223 on 1 procs for 1000 steps with 2000 atoms Performance: 8.979 ns/day, 2.673 hours/ns, 103.926 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4399 | 9.4399 | 9.4399 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068692 | 0.068692 | 0.068692 | 0.0 | 0.71 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.098302 | 0.098302 | 0.098302 | 0.0 | 1.02 Other | | 0.01532 | | | 0.16 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: 277058 ave 277058 max 277058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277058 Ave neighs/atom = 138.529 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.826822533222, Press = -0.0216098081179854 Setting up Verlet run ... Unit style : metal Current step : 168000 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 168000 -8103.0749 -8103.0749 -8172.1788 -8172.1788 267.43945 267.43945 23341.717 23341.717 499.89829 499.89829 169000 -8097.4059 -8097.4059 -8170.2818 -8170.2818 282.03723 282.03723 23354.815 23354.815 111.3926 111.3926 Loop time of 10.1335 on 1 procs for 1000 steps with 2000 atoms Performance: 8.526 ns/day, 2.815 hours/ns, 98.682 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9009 | 9.9009 | 9.9009 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060563 | 0.060563 | 0.060563 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13666 | 0.13666 | 0.13666 | 0.0 | 1.35 Other | | 0.03542 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 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: 277016 ave 277016 max 277016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277016 Ave neighs/atom = 138.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.822023334035, Press = 0.0793845593138949 Setting up Verlet run ... Unit style : metal Current step : 169000 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 169000 -8097.4059 -8097.4059 -8170.2818 -8170.2818 282.03723 282.03723 23354.815 23354.815 111.3926 111.3926 170000 -8097.409 -8097.409 -8169.0977 -8169.0977 277.44275 277.44275 23363.398 23363.398 -453.52975 -453.52975 Loop time of 10.1145 on 1 procs for 1000 steps with 2000 atoms Performance: 8.542 ns/day, 2.810 hours/ns, 98.868 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 | 9.8762 | 9.8762 | 9.8762 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058992 | 0.058992 | 0.058992 | 0.0 | 0.58 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1649 | 0.1649 | 0.1649 | 0.0 | 1.63 Other | | 0.01442 | | | 0.14 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: 276956 ave 276956 max 276956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276956 Ave neighs/atom = 138.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.826543294516, Press = 0.0525656587392235 Setting up Verlet run ... Unit style : metal Current step : 170000 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 170000 -8097.409 -8097.409 -8169.0977 -8169.0977 277.44275 277.44275 23363.398 23363.398 -453.52975 -453.52975 171000 -8101.0423 -8101.0423 -8170.6326 -8170.6326 269.32148 269.32148 23337.22 23337.22 844.25898 844.25898 Loop time of 10.5445 on 1 procs for 1000 steps with 2000 atoms Performance: 8.194 ns/day, 2.929 hours/ns, 94.836 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.284 | 10.284 | 10.284 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089821 | 0.089821 | 0.089821 | 0.0 | 0.85 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.15504 | 0.15504 | 0.15504 | 0.0 | 1.47 Other | | 0.01552 | | | 0.15 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: 276864 ave 276864 max 276864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276864 Ave neighs/atom = 138.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.845324165619, Press = 0.0638854811602162 Setting up Verlet run ... Unit style : metal Current step : 171000 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 171000 -8101.0423 -8101.0423 -8170.6326 -8170.6326 269.32148 269.32148 23337.22 23337.22 844.25898 844.25898 172000 -8098.3784 -8098.3784 -8169.1364 -8169.1364 273.84081 273.84081 23346.746 23346.746 677.08062 677.08062 Loop time of 11.6518 on 1 procs for 1000 steps with 2000 atoms Performance: 7.415 ns/day, 3.237 hours/ns, 85.824 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.324 | 11.324 | 11.324 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058471 | 0.058471 | 0.058471 | 0.0 | 0.50 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25474 | 0.25474 | 0.25474 | 0.0 | 2.19 Other | | 0.0148 | | | 0.13 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: 277206 ave 277206 max 277206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277206 Ave neighs/atom = 138.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.848367757439, Press = 0.250136364286036 Setting up Verlet run ... Unit style : metal Current step : 172000 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 172000 -8098.3784 -8098.3784 -8169.1364 -8169.1364 273.84081 273.84081 23346.746 23346.746 677.08062 677.08062 173000 -8098.2267 -8098.2267 -8170.6889 -8170.6889 280.43618 280.43618 23340.687 23340.687 995.1177 995.1177 Loop time of 10.1081 on 1 procs for 1000 steps with 2000 atoms Performance: 8.548 ns/day, 2.808 hours/ns, 98.930 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8794 | 9.8794 | 9.8794 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078625 | 0.078625 | 0.078625 | 0.0 | 0.78 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13522 | 0.13522 | 0.13522 | 0.0 | 1.34 Other | | 0.01489 | | | 0.15 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: 277182 ave 277182 max 277182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277182 Ave neighs/atom = 138.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.839230868135, Press = 0.340832474336185 Setting up Verlet run ... Unit style : metal Current step : 173000 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 173000 -8098.2267 -8098.2267 -8170.6889 -8170.6889 280.43618 280.43618 23340.687 23340.687 995.1177 995.1177 174000 -8101.2041 -8101.2041 -8170.44 -8170.44 267.94982 267.94982 23359.146 23359.146 -376.35386 -376.35386 Loop time of 10.057 on 1 procs for 1000 steps with 2000 atoms Performance: 8.591 ns/day, 2.794 hours/ns, 99.433 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8688 | 9.8688 | 9.8688 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058743 | 0.058743 | 0.058743 | 0.0 | 0.58 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11473 | 0.11473 | 0.11473 | 0.0 | 1.14 Other | | 0.01472 | | | 0.15 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: 276846 ave 276846 max 276846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276846 Ave neighs/atom = 138.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.840784140696, Press = 0.555850848373429 Setting up Verlet run ... Unit style : metal Current step : 174000 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 174000 -8101.2041 -8101.2041 -8170.44 -8170.44 267.94982 267.94982 23359.146 23359.146 -376.35386 -376.35386 175000 -8098.324 -8098.324 -8169.8121 -8169.8121 276.6662 276.6662 23398.029 23398.029 -3029.2089 -3029.2089 Loop time of 9.05972 on 1 procs for 1000 steps with 2000 atoms Performance: 9.537 ns/day, 2.517 hours/ns, 110.379 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 | 8.8609 | 8.8609 | 8.8609 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038095 | 0.038095 | 0.038095 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14615 | 0.14615 | 0.14615 | 0.0 | 1.61 Other | | 0.01456 | | | 0.16 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: 276830 ave 276830 max 276830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276830 Ave neighs/atom = 138.415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.838935856644, Press = 0.300238908968279 Setting up Verlet run ... Unit style : metal Current step : 175000 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 175000 -8098.324 -8098.324 -8169.8121 -8169.8121 276.6662 276.6662 23398.029 23398.029 -3029.2089 -3029.2089 176000 -8101.2941 -8101.2941 -8169.9558 -8169.9558 265.72792 265.72792 23372.693 23372.693 -1404.6322 -1404.6322 Loop time of 8.1052 on 1 procs for 1000 steps with 2000 atoms Performance: 10.660 ns/day, 2.251 hours/ns, 123.378 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8781 | 7.8781 | 7.8781 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057978 | 0.057978 | 0.057978 | 0.0 | 0.72 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15407 | 0.15407 | 0.15407 | 0.0 | 1.90 Other | | 0.01504 | | | 0.19 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: 276410 ave 276410 max 276410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276410 Ave neighs/atom = 138.205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.836115889436, Press = 0.00200207456860022 Setting up Verlet run ... Unit style : metal Current step : 176000 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 176000 -8101.2941 -8101.2941 -8169.9558 -8169.9558 265.72792 265.72792 23372.693 23372.693 -1404.6322 -1404.6322 177000 -8098.2914 -8098.2914 -8170.8608 -8170.8608 280.85087 280.85087 23364.884 23364.884 -787.77735 -787.77735 Loop time of 8.59095 on 1 procs for 1000 steps with 2000 atoms Performance: 10.057 ns/day, 2.386 hours/ns, 116.402 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3324 | 8.3324 | 8.3324 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060557 | 0.060557 | 0.060557 | 0.0 | 0.70 Output | 0.006824 | 0.006824 | 0.006824 | 0.0 | 0.08 Modify | 0.17641 | 0.17641 | 0.17641 | 0.0 | 2.05 Other | | 0.01477 | | | 0.17 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: 276776 ave 276776 max 276776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276776 Ave neighs/atom = 138.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.832905537919, Press = -0.160718350635848 Setting up Verlet run ... Unit style : metal Current step : 177000 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 177000 -8098.2914 -8098.2914 -8170.8608 -8170.8608 280.85087 280.85087 23364.884 23364.884 -787.77735 -787.77735 178000 -8100.7812 -8100.7812 -8170.7532 -8170.7532 270.79886 270.79886 23354.709 23354.709 -292.41998 -292.41998 Loop time of 8.56399 on 1 procs for 1000 steps with 2000 atoms Performance: 10.089 ns/day, 2.379 hours/ns, 116.768 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.356 | 8.356 | 8.356 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058703 | 0.058703 | 0.058703 | 0.0 | 0.69 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13462 | 0.13462 | 0.13462 | 0.0 | 1.57 Other | | 0.01466 | | | 0.17 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: 276666 ave 276666 max 276666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276666 Ave neighs/atom = 138.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.828182003128, Press = -0.103579939157565 Setting up Verlet run ... Unit style : metal Current step : 178000 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 178000 -8100.7812 -8100.7812 -8170.7532 -8170.7532 270.79886 270.79886 23354.709 23354.709 -292.41998 -292.41998 179000 -8097.7908 -8097.7908 -8170.7498 -8170.7498 282.35893 282.35893 23338.295 23338.295 1113.2953 1113.2953 Loop time of 7.92606 on 1 procs for 1000 steps with 2000 atoms Performance: 10.901 ns/day, 2.202 hours/ns, 126.166 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7386 | 7.7386 | 7.7386 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058426 | 0.058426 | 0.058426 | 0.0 | 0.74 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11433 | 0.11433 | 0.11433 | 0.0 | 1.44 Other | | 0.01464 | | | 0.18 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: 276782 ave 276782 max 276782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276782 Ave neighs/atom = 138.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.833476504748, Press = -0.201398174895903 Setting up Verlet run ... Unit style : metal Current step : 179000 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 179000 -8097.7908 -8097.7908 -8170.7498 -8170.7498 282.35893 282.35893 23338.295 23338.295 1113.2953 1113.2953 180000 -8098.8214 -8098.8214 -8170.9126 -8170.9126 279.00045 279.00045 23303.214 23303.214 3618.627 3618.627 Loop time of 7.09737 on 1 procs for 1000 steps with 2000 atoms Performance: 12.174 ns/day, 1.971 hours/ns, 140.897 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9277 | 6.9277 | 6.9277 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058959 | 0.058959 | 0.058959 | 0.0 | 0.83 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.095514 | 0.095514 | 0.095514 | 0.0 | 1.35 Other | | 0.0152 | | | 0.21 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: 276998 ave 276998 max 276998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276998 Ave neighs/atom = 138.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.854517619434, Press = 0.0985690242966853 Setting up Verlet run ... Unit style : metal Current step : 180000 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 180000 -8098.8214 -8098.8214 -8170.9126 -8170.9126 279.00045 279.00045 23303.214 23303.214 3618.627 3618.627 181000 -8097.8452 -8097.8452 -8168.1316 -8168.1316 272.01584 272.01584 23336.092 23336.092 1400.6746 1400.6746 Loop time of 8.17639 on 1 procs for 1000 steps with 2000 atoms Performance: 10.567 ns/day, 2.271 hours/ns, 122.303 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9285 | 7.9285 | 7.9285 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058215 | 0.058215 | 0.058215 | 0.0 | 0.71 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1748 | 0.1748 | 0.1748 | 0.0 | 2.14 Other | | 0.0148 | | | 0.18 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: 277590 ave 277590 max 277590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277590 Ave neighs/atom = 138.795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.857762712176, Press = 0.264559155887619 Setting up Verlet run ... Unit style : metal Current step : 181000 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 181000 -8097.8452 -8097.8452 -8168.1316 -8168.1316 272.01584 272.01584 23336.092 23336.092 1400.6746 1400.6746 182000 -8101.9388 -8101.9388 -8170.1863 -8170.1863 264.12493 264.12493 23349.551 23349.551 277.02183 277.02183 Loop time of 8.63242 on 1 procs for 1000 steps with 2000 atoms Performance: 10.009 ns/day, 2.398 hours/ns, 115.842 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3859 | 8.3859 | 8.3859 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039363 | 0.039363 | 0.039363 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19212 | 0.19212 | 0.19212 | 0.0 | 2.23 Other | | 0.01506 | | | 0.17 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: 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 = 272.84869389853, Press = 0.0596881685893704 Setting up Verlet run ... Unit style : metal Current step : 182000 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 182000 -8101.9388 -8101.9388 -8170.1863 -8170.1863 264.12493 264.12493 23349.551 23349.551 277.02183 277.02183 183000 -8097.9282 -8097.9282 -8170.5966 -8170.5966 281.23405 281.23405 23338.634 23338.634 1076.3607 1076.3607 Loop time of 7.52319 on 1 procs for 1000 steps with 2000 atoms Performance: 11.484 ns/day, 2.090 hours/ns, 132.922 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3748 | 7.3748 | 7.3748 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039021 | 0.039021 | 0.039021 | 0.0 | 0.52 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.094713 | 0.094713 | 0.094713 | 0.0 | 1.26 Other | | 0.01459 | | | 0.19 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: 276970 ave 276970 max 276970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276970 Ave neighs/atom = 138.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.852696416983, Press = 0.264409714356779 Setting up Verlet run ... Unit style : metal Current step : 183000 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 183000 -8097.9282 -8097.9282 -8170.5966 -8170.5966 281.23405 281.23405 23338.634 23338.634 1076.3607 1076.3607 184000 -8102.3559 -8102.3559 -8174.1535 -8174.1535 277.86418 277.86418 23363.958 23363.958 -808.20195 -808.20195 Loop time of 8.67355 on 1 procs for 1000 steps with 2000 atoms Performance: 9.961 ns/day, 2.409 hours/ns, 115.293 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4619 | 8.4619 | 8.4619 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038776 | 0.038776 | 0.038776 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15723 | 0.15723 | 0.15723 | 0.0 | 1.81 Other | | 0.01565 | | | 0.18 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: 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 = 272.853101247957, Press = 0.352617219077087 Setting up Verlet run ... Unit style : metal Current step : 184000 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 184000 -8102.3559 -8102.3559 -8174.1535 -8174.1535 277.86418 277.86418 23363.958 23363.958 -808.20195 -808.20195 185000 -8098.4392 -8098.4392 -8167.6461 -8167.6461 267.83798 267.83798 23354.555 23354.555 -175.93769 -175.93769 Loop time of 9.072 on 1 procs for 1000 steps with 2000 atoms Performance: 9.524 ns/day, 2.520 hours/ns, 110.229 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8234 | 8.8234 | 8.8234 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078177 | 0.078177 | 0.078177 | 0.0 | 0.86 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15562 | 0.15562 | 0.15562 | 0.0 | 1.72 Other | | 0.0148 | | | 0.16 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: 276354 ave 276354 max 276354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276354 Ave neighs/atom = 138.177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.847940409391, Press = 0.0942590896865916 Setting up Verlet run ... Unit style : metal Current step : 185000 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 185000 -8098.4392 -8098.4392 -8167.6461 -8167.6461 267.83798 267.83798 23354.555 23354.555 -175.93769 -175.93769 186000 -8100.6671 -8100.6671 -8172.7806 -8172.7806 279.08664 279.08664 23363.645 23363.645 -768.25639 -768.25639 Loop time of 8.29558 on 1 procs for 1000 steps with 2000 atoms Performance: 10.415 ns/day, 2.304 hours/ns, 120.546 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.099 | 8.099 | 8.099 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057816 | 0.057816 | 0.057816 | 0.0 | 0.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12383 | 0.12383 | 0.12383 | 0.0 | 1.49 Other | | 0.0149 | | | 0.18 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: 277240 ave 277240 max 277240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277240 Ave neighs/atom = 138.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.841318667889, Press = 0.122015732416852 Setting up Verlet run ... Unit style : metal Current step : 186000 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 186000 -8100.6671 -8100.6671 -8172.7806 -8172.7806 279.08664 279.08664 23363.645 23363.645 -768.25639 -768.25639 187000 -8099.9161 -8099.9161 -8170.0301 -8170.0301 271.34861 271.34861 23359.333 23359.333 -325.78006 -325.78006 Loop time of 7.23844 on 1 procs for 1000 steps with 2000 atoms Performance: 11.936 ns/day, 2.011 hours/ns, 138.151 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0907 | 7.0907 | 7.0907 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038854 | 0.038854 | 0.038854 | 0.0 | 0.54 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.094325 | 0.094325 | 0.094325 | 0.0 | 1.30 Other | | 0.01454 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 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: 276494 ave 276494 max 276494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276494 Ave neighs/atom = 138.247 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.856110276328, Press = -0.155357056572396 Setting up Verlet run ... Unit style : metal Current step : 187000 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 187000 -8099.9161 -8099.9161 -8170.0301 -8170.0301 271.34861 271.34861 23359.333 23359.333 -325.78006 -325.78006 188000 -8100.6973 -8100.6973 -8171.24 -8171.24 273.00745 273.00745 23315.696 23315.696 2574.3274 2574.3274 Loop time of 7.79142 on 1 procs for 1000 steps with 2000 atoms Performance: 11.089 ns/day, 2.164 hours/ns, 128.346 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6209 | 7.6209 | 7.6209 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038751 | 0.038751 | 0.038751 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11719 | 0.11719 | 0.11719 | 0.0 | 1.50 Other | | 0.0146 | | | 0.19 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: 276674 ave 276674 max 276674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276674 Ave neighs/atom = 138.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.86141426716, Press = 0.0141353552578882 Setting up Verlet run ... Unit style : metal Current step : 188000 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 188000 -8100.6973 -8100.6973 -8171.24 -8171.24 273.00745 273.00745 23315.696 23315.696 2574.3274 2574.3274 189000 -8094.3101 -8094.3101 -8165.7837 -8165.7837 276.61029 276.61029 23283.55 23283.55 5161.0071 5161.0071 Loop time of 8.25373 on 1 procs for 1000 steps with 2000 atoms Performance: 10.468 ns/day, 2.293 hours/ns, 121.157 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0491 | 8.0491 | 8.0491 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064873 | 0.064873 | 0.064873 | 0.0 | 0.79 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12272 | 0.12272 | 0.12272 | 0.0 | 1.49 Other | | 0.01699 | | | 0.21 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: 277248 ave 277248 max 277248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277248 Ave neighs/atom = 138.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.874022247894, Press = 0.619031665826736 Setting up Verlet run ... Unit style : metal Current step : 189000 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 189000 -8094.3101 -8094.3101 -8165.7837 -8165.7837 276.61029 276.61029 23283.55 23283.55 5161.0071 5161.0071 190000 -8100.3192 -8100.3192 -8170.2089 -8170.2089 270.48068 270.48068 23329.581 23329.581 1674.9492 1674.9492 Loop time of 8.46794 on 1 procs for 1000 steps with 2000 atoms Performance: 10.203 ns/day, 2.352 hours/ns, 118.092 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2714 | 8.2714 | 8.2714 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041605 | 0.041605 | 0.041605 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11915 | 0.11915 | 0.11915 | 0.0 | 1.41 Other | | 0.03577 | | | 0.42 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: 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 = 272.882865549289, Press = 0.33528673224273 Setting up Verlet run ... Unit style : metal Current step : 190000 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 190000 -8100.3192 -8100.3192 -8170.2089 -8170.2089 270.48068 270.48068 23329.581 23329.581 1674.9492 1674.9492 191000 -8097.897 -8097.897 -8169.2454 -8169.2454 276.12594 276.12594 23353.464 23353.464 279.84221 279.84221 Loop time of 8.66853 on 1 procs for 1000 steps with 2000 atoms Performance: 9.967 ns/day, 2.408 hours/ns, 115.360 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4331 | 8.4331 | 8.4331 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10059 | 0.10059 | 0.10059 | 0.0 | 1.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.11819 | 0.11819 | 0.11819 | 0.0 | 1.36 Other | | 0.01657 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5468 ave 5468 max 5468 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: 277068 ave 277068 max 277068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277068 Ave neighs/atom = 138.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.89356581915, Press = 0.331512823154541 Setting up Verlet run ... Unit style : metal Current step : 191000 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 191000 -8097.897 -8097.897 -8169.2454 -8169.2454 276.12594 276.12594 23353.464 23353.464 279.84221 279.84221 192000 -8099.4583 -8099.4583 -8169.3011 -8169.3011 270.29907 270.29907 23361.33 23361.33 -506.30446 -506.30446 Loop time of 9.95959 on 1 procs for 1000 steps with 2000 atoms Performance: 8.675 ns/day, 2.767 hours/ns, 100.406 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6711 | 9.6711 | 9.6711 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10565 | 0.10565 | 0.10565 | 0.0 | 1.06 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.13749 | 0.13749 | 0.13749 | 0.0 | 1.38 Other | | 0.04535 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 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: 277030 ave 277030 max 277030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277030 Ave neighs/atom = 138.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.898457121769, Press = 0.244494140395124 Setting up Verlet run ... Unit style : metal Current step : 192000 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 192000 -8099.4583 -8099.4583 -8169.3011 -8169.3011 270.29907 270.29907 23361.33 23361.33 -506.30446 -506.30446 193000 -8100.4307 -8100.4307 -8169.7238 -8169.7238 268.17149 268.17149 23374.183 23374.183 -1466.0734 -1466.0734 Loop time of 8.61809 on 1 procs for 1000 steps with 2000 atoms Performance: 10.025 ns/day, 2.394 hours/ns, 116.035 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4043 | 8.4043 | 8.4043 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060262 | 0.060262 | 0.060262 | 0.0 | 0.70 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.098024 | 0.098024 | 0.098024 | 0.0 | 1.14 Other | | 0.05552 | | | 0.64 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 = 272.915467459771, Press = 0.04163758339413 Setting up Verlet run ... Unit style : metal Current step : 193000 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 193000 -8100.4307 -8100.4307 -8169.7238 -8169.7238 268.17149 268.17149 23374.183 23374.183 -1466.0734 -1466.0734 194000 -8099.7936 -8099.7936 -8170.0151 -8170.0151 271.76418 271.76418 23395.598 23395.598 -2808.9103 -2808.9103 Loop time of 8.5303 on 1 procs for 1000 steps with 2000 atoms Performance: 10.129 ns/day, 2.370 hours/ns, 117.229 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3557 | 8.3557 | 8.3557 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041402 | 0.041402 | 0.041402 | 0.0 | 0.49 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.11721 | 0.11721 | 0.11721 | 0.0 | 1.37 Other | | 0.01599 | | | 0.19 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: 276772 ave 276772 max 276772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276772 Ave neighs/atom = 138.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.92280287065, Press = -0.272240269916684 Setting up Verlet run ... Unit style : metal Current step : 194000 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 194000 -8099.7936 -8099.7936 -8170.0151 -8170.0151 271.76418 271.76418 23395.598 23395.598 -2808.9103 -2808.9103 195000 -8101.1844 -8101.1844 -8170.9379 -8170.9379 269.95304 269.95304 23356.969 23356.969 -617.11857 -617.11857 Loop time of 7.49327 on 1 procs for 1000 steps with 2000 atoms Performance: 11.530 ns/day, 2.081 hours/ns, 133.453 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2809 | 7.2809 | 7.2809 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060118 | 0.060118 | 0.060118 | 0.0 | 0.80 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13655 | 0.13655 | 0.13655 | 0.0 | 1.82 Other | | 0.01569 | | | 0.21 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: 276606 ave 276606 max 276606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276606 Ave neighs/atom = 138.303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.933536649138, Press = -0.29920676314834 Setting up Verlet run ... Unit style : metal Current step : 195000 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 195000 -8101.1844 -8101.1844 -8170.9379 -8170.9379 269.95304 269.95304 23356.969 23356.969 -617.11857 -617.11857 196000 -8098.1697 -8098.1697 -8168.9807 -8168.9807 274.04556 274.04556 23333.299 23333.299 1396.0772 1396.0772 Loop time of 7.58267 on 1 procs for 1000 steps with 2000 atoms Performance: 11.394 ns/day, 2.106 hours/ns, 131.880 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3719 | 7.3719 | 7.3719 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07188 | 0.07188 | 0.07188 | 0.0 | 0.95 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10346 | 0.10346 | 0.10346 | 0.0 | 1.36 Other | | 0.03536 | | | 0.47 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: 276988 ave 276988 max 276988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276988 Ave neighs/atom = 138.494 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.936013074978, Press = -0.0556911956568528 Setting up Verlet run ... Unit style : metal Current step : 196000 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 196000 -8098.1697 -8098.1697 -8168.9807 -8168.9807 274.04556 274.04556 23333.299 23333.299 1396.0772 1396.0772 197000 -8099.2954 -8099.2954 -8171.291 -8171.291 278.6303 278.6303 23327.008 23327.008 1807.4048 1807.4048 Loop time of 7.49004 on 1 procs for 1000 steps with 2000 atoms Performance: 11.535 ns/day, 2.081 hours/ns, 133.511 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3103 | 7.3103 | 7.3103 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061864 | 0.061864 | 0.061864 | 0.0 | 0.83 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.10268 | 0.10268 | 0.10268 | 0.0 | 1.37 Other | | 0.0152 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 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: 277338 ave 277338 max 277338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277338 Ave neighs/atom = 138.669 Neighbor list builds = 0 Dangerous builds = 0 23353.3093328181 LAMMPS calculation completed