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 = 2.40548 2.40548 2.40548 Created orthogonal box = (0 0 0) to (24.0548 24.0548 24.0548) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000329971 secs Initial system volume: 13918.9885978527 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 = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 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) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16568.325 -16568.325 -16644.072 -16644.072 293.15 293.15 13918.989 13918.989 5812.9622 5812.9622 1000 -16493.544 -16493.544 -16566.809 -16566.809 283.54255 283.54255 13927.032 13927.032 -3074.1865 -3074.1865 Loop time of 94.8674 on 1 procs for 1000 steps with 2000 atoms Performance: 0.911 ns/day, 26.352 hours/ns, 10.541 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.392 | 94.392 | 94.392 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19083 | 0.19083 | 0.19083 | 0.0 | 0.20 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.26761 | 0.26761 | 0.26761 | 0.0 | 0.28 Other | | 0.01647 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.736e+06 ave 1.736e+06 max 1.736e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1736000 Ave neighs/atom = 868 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) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16493.544 -16493.544 -16566.809 -16566.809 283.54255 283.54255 13927.032 13927.032 -3074.1865 -3074.1865 2000 -16489.364 -16489.364 -16564.664 -16564.664 291.41927 291.41927 13933.395 13933.395 -20437.149 -20437.149 Loop time of 97.4361 on 1 procs for 1000 steps with 2000 atoms Performance: 0.887 ns/day, 27.066 hours/ns, 10.263 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.99 | 96.99 | 96.99 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20086 | 0.20086 | 0.20086 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16895 | 0.16895 | 0.16895 | 0.0 | 0.17 Other | | 0.07653 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74014e+06 ave 1.74014e+06 max 1.74014e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740142 Ave neighs/atom = 870.071 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) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16489.364 -16489.364 -16564.664 -16564.664 291.41927 291.41927 13933.395 13933.395 -20437.149 -20437.149 3000 -16494.998 -16494.998 -16569.111 -16569.111 286.8246 286.8246 13922.233 13922.233 10195.698 10195.698 Loop time of 95.4499 on 1 procs for 1000 steps with 2000 atoms Performance: 0.905 ns/day, 26.514 hours/ns, 10.477 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.988 | 94.988 | 94.988 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17067 | 0.17067 | 0.17067 | 0.0 | 0.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.21518 | 0.21518 | 0.21518 | 0.0 | 0.23 Other | | 0.07644 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74012e+06 ave 1.74012e+06 max 1.74012e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740120 Ave neighs/atom = 870.06 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) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16494.998 -16494.998 -16569.111 -16569.111 286.8246 286.8246 13922.233 13922.233 10195.698 10195.698 4000 -16489.42 -16489.42 -16566.628 -16566.628 298.8039 298.8039 13921.222 13921.222 13484.321 13484.321 Loop time of 96.2524 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.737 hours/ns, 10.389 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.926 | 95.926 | 95.926 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15025 | 0.15025 | 0.15025 | 0.0 | 0.16 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.1594 | 0.1594 | 0.1594 | 0.0 | 0.17 Other | | 0.0164 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74049e+06 ave 1.74049e+06 max 1.74049e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740488 Ave neighs/atom = 870.244 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) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16489.42 -16489.42 -16566.628 -16566.628 298.8039 298.8039 13921.222 13921.222 13484.321 13484.321 5000 -16493.243 -16493.243 -16569.317 -16569.317 294.41635 294.41635 13928.087 13928.087 -6313.1315 -6313.1315 Loop time of 97.7632 on 1 procs for 1000 steps with 2000 atoms Performance: 0.884 ns/day, 27.156 hours/ns, 10.229 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.629 | 96.629 | 96.629 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24214 | 0.24214 | 0.24214 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20217 | 0.20217 | 0.20217 | 0.0 | 0.21 Other | | 0.05636 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74045e+06 ave 1.74045e+06 max 1.74045e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740454 Ave neighs/atom = 870.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 328.717356132422, Press = -657.590299927038 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16472.721 -16472.721 -16557.334 -16557.334 327.46389 327.46389 13931.059 13931.059 -11650.718 -11650.718 6000 -16475.573 -16475.573 -16559.458 -16559.458 324.64364 324.64364 13928.375 13928.375 -4609.2187 -4609.2187 Loop time of 98.8263 on 1 procs for 1000 steps with 2000 atoms Performance: 0.874 ns/day, 27.452 hours/ns, 10.119 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.487 | 98.487 | 98.487 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11007 | 0.11007 | 0.11007 | 0.0 | 0.11 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19287 | 0.19287 | 0.19287 | 0.0 | 0.20 Other | | 0.03615 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74023e+06 ave 1.74023e+06 max 1.74023e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740226 Ave neighs/atom = 870.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.28427460139, Press = -184.680966895611 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16475.573 -16475.573 -16559.458 -16559.458 324.64364 324.64364 13928.375 13928.375 -4609.2187 -4609.2187 7000 -16470.06 -16470.06 -16555.139 -16555.139 329.26225 329.26225 13921.121 13921.121 16902.96 16902.96 Loop time of 109.466 on 1 procs for 1000 steps with 2000 atoms Performance: 0.789 ns/day, 30.407 hours/ns, 9.135 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.01 | 109.01 | 109.01 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15104 | 0.15104 | 0.15104 | 0.0 | 0.14 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.25211 | 0.25211 | 0.25211 | 0.0 | 0.23 Other | | 0.05661 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73989e+06 ave 1.73989e+06 max 1.73989e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739888 Ave neighs/atom = 869.944 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.092808631635, Press = 21.3338716053825 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16490.991 -16490.991 -16568.613 -16568.613 300.40391 300.40391 13920.762 13920.762 14816.417 14816.417 8000 -16495.024 -16495.024 -16569.898 -16569.898 289.76991 289.76991 13922.651 13922.651 8589.8327 8589.8327 Loop time of 124.654 on 1 procs for 1000 steps with 2000 atoms Performance: 0.693 ns/day, 34.626 hours/ns, 8.022 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.09 | 124.09 | 124.09 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21307 | 0.21307 | 0.21307 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.3162 | 0.3162 | 0.3162 | 0.0 | 0.25 Other | | 0.03242 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74059e+06 ave 1.74059e+06 max 1.74059e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740588 Ave neighs/atom = 870.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.643363261466, Press = -70.2252151588978 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16495.024 -16495.024 -16569.898 -16569.898 289.76991 289.76991 13922.651 13922.651 8589.8327 8589.8327 9000 -16492.411 -16492.411 -16568.711 -16568.711 295.2922 295.2922 13932.248 13932.248 -18092.233 -18092.233 Loop time of 107.02 on 1 procs for 1000 steps with 2000 atoms Performance: 0.807 ns/day, 29.728 hours/ns, 9.344 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.49 | 106.49 | 106.49 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25199 | 0.25199 | 0.25199 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24504 | 0.24504 | 0.24504 | 0.0 | 0.23 Other | | 0.03645 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74044e+06 ave 1.74044e+06 max 1.74044e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740440 Ave neighs/atom = 870.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.074382169429, Press = -21.3894743866559 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16492.411 -16492.411 -16568.711 -16568.711 295.2922 295.2922 13932.248 13932.248 -18092.233 -18092.233 10000 -16494.453 -16494.453 -16568.025 -16568.025 284.73282 284.73282 13926.832 13926.832 -2934.0331 -2934.0331 Loop time of 107.625 on 1 procs for 1000 steps with 2000 atoms Performance: 0.803 ns/day, 29.896 hours/ns, 9.291 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 | 107.22 | 107.22 | 107.22 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.108 | 0.108 | 0.108 | 0.0 | 0.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23641 | 0.23641 | 0.23641 | 0.0 | 0.22 Other | | 0.05633 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74003e+06 ave 1.74003e+06 max 1.74003e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740034 Ave neighs/atom = 870.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.923366143346, Press = 11.5354616793481 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16494.453 -16494.453 -16568.025 -16568.025 284.73282 284.73282 13926.832 13926.832 -2934.0331 -2934.0331 11000 -16490.887 -16490.887 -16565.162 -16565.162 287.45416 287.45416 13920.649 13920.649 15443.282 15443.282 Loop time of 108.629 on 1 procs for 1000 steps with 2000 atoms Performance: 0.795 ns/day, 30.175 hours/ns, 9.206 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 | 108.06 | 108.06 | 108.06 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32312 | 0.32312 | 0.32312 | 0.0 | 0.30 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.21337 | 0.21337 | 0.21337 | 0.0 | 0.20 Other | | 0.03668 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74022e+06 ave 1.74022e+06 max 1.74022e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740224 Ave neighs/atom = 870.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.915603435934, Press = 3.30340209803405 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16490.887 -16490.887 -16565.162 -16565.162 287.45416 287.45416 13920.649 13920.649 15443.282 15443.282 12000 -16489.429 -16489.429 -16565.118 -16565.118 292.92353 292.92353 13927.091 13927.091 -2636.2552 -2636.2552 Loop time of 106.547 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.596 hours/ns, 9.386 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 | 106.02 | 106.02 | 106.02 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15177 | 0.15177 | 0.15177 | 0.0 | 0.14 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.31905 | 0.31905 | 0.31905 | 0.0 | 0.30 Other | | 0.05651 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74063e+06 ave 1.74063e+06 max 1.74063e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740626 Ave neighs/atom = 870.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.022132543334, Press = -17.3921698330242 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16489.429 -16489.429 -16565.118 -16565.118 292.92353 292.92353 13927.091 13927.091 -2636.2552 -2636.2552 13000 -16493.175 -16493.175 -16569.329 -16569.329 294.72418 294.72418 13930.091 13930.091 -12229.406 -12229.406 Loop time of 108.135 on 1 procs for 1000 steps with 2000 atoms Performance: 0.799 ns/day, 30.037 hours/ns, 9.248 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 | 107.8 | 107.8 | 107.8 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13145 | 0.13145 | 0.13145 | 0.0 | 0.12 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18669 | 0.18669 | 0.18669 | 0.0 | 0.17 Other | | 0.01638 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74045e+06 ave 1.74045e+06 max 1.74045e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740454 Ave neighs/atom = 870.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.41498352801, Press = -2.62503854417754 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16493.175 -16493.175 -16569.329 -16569.329 294.72418 294.72418 13930.091 13930.091 -12229.406 -12229.406 14000 -16489.795 -16489.795 -16567.065 -16567.065 299.04413 299.04413 13922.891 13922.891 8893.4165 8893.4165 Loop time of 125.258 on 1 procs for 1000 steps with 2000 atoms Performance: 0.690 ns/day, 34.794 hours/ns, 7.984 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.55 | 124.55 | 124.55 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31886 | 0.31886 | 0.31886 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25212 | 0.25212 | 0.25212 | 0.0 | 0.20 Other | | 0.1365 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74027e+06 ave 1.74027e+06 max 1.74027e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740266 Ave neighs/atom = 870.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.778552157819, Press = 17.4698884926191 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16489.795 -16489.795 -16567.065 -16567.065 299.04413 299.04413 13922.891 13922.891 8893.4165 8893.4165 15000 -16492.243 -16492.243 -16567.755 -16567.755 292.2406 292.2406 13918.32 13918.32 21695.765 21695.765 Loop time of 120.924 on 1 procs for 1000 steps with 2000 atoms Performance: 0.714 ns/day, 33.590 hours/ns, 8.270 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.42 | 120.42 | 120.42 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19796 | 0.19796 | 0.19796 | 0.0 | 0.16 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.25196 | 0.25196 | 0.25196 | 0.0 | 0.21 Other | | 0.05659 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74081e+06 ave 1.74081e+06 max 1.74081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740808 Ave neighs/atom = 870.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.843469446498, Press = -4.6721105408644 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16492.243 -16492.243 -16567.755 -16567.755 292.2406 292.2406 13918.32 13918.32 21695.765 21695.765 16000 -16494.208 -16494.208 -16569.086 -16569.086 289.78314 289.78314 13928.28 13928.28 -6986.8291 -6986.8291 Loop time of 118.987 on 1 procs for 1000 steps with 2000 atoms Performance: 0.726 ns/day, 33.052 hours/ns, 8.404 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.41 | 118.41 | 118.41 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31195 | 0.31195 | 0.31195 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23131 | 0.23131 | 0.23131 | 0.0 | 0.19 Other | | 0.03646 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74051e+06 ave 1.74051e+06 max 1.74051e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740508 Ave neighs/atom = 870.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.943840188967, Press = -7.8053073225308 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16494.208 -16494.208 -16569.086 -16569.086 289.78314 289.78314 13928.28 13928.28 -6986.8291 -6986.8291 17000 -16491.473 -16491.473 -16566.864 -16566.864 291.77108 291.77108 13927.716 13927.716 -5110.5384 -5110.5384 Loop time of 117.479 on 1 procs for 1000 steps with 2000 atoms Performance: 0.735 ns/day, 32.633 hours/ns, 8.512 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 | 116.98 | 116.98 | 116.98 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21151 | 0.21151 | 0.21151 | 0.0 | 0.18 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25171 | 0.25171 | 0.25171 | 0.0 | 0.21 Other | | 0.03655 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74022e+06 ave 1.74022e+06 max 1.74022e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740218 Ave neighs/atom = 870.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.964020156924, Press = 1.71614008784929 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16491.473 -16491.473 -16566.864 -16566.864 291.77108 291.77108 13927.716 13927.716 -5110.5384 -5110.5384 18000 -16493.756 -16493.756 -16569.732 -16569.732 294.03723 294.03723 13922.843 13922.843 8398.8417 8398.8417 Loop time of 119.279 on 1 procs for 1000 steps with 2000 atoms Performance: 0.724 ns/day, 33.133 hours/ns, 8.384 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.87 | 118.87 | 118.87 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1111 | 0.1111 | 0.1111 | 0.0 | 0.09 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26117 | 0.26117 | 0.26117 | 0.0 | 0.22 Other | | 0.03644 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74032e+06 ave 1.74032e+06 max 1.74032e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740322 Ave neighs/atom = 870.161 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.153601642429, Press = 4.11861532693405 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16493.756 -16493.756 -16569.732 -16569.732 294.03723 294.03723 13922.843 13922.843 8398.8417 8398.8417 19000 -16490.397 -16490.397 -16566.393 -16566.393 294.10912 294.10912 13922.359 13922.359 10536.687 10536.687 Loop time of 117.414 on 1 procs for 1000 steps with 2000 atoms Performance: 0.736 ns/day, 32.615 hours/ns, 8.517 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 | 116.95 | 116.95 | 116.95 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25131 | 0.25131 | 0.25131 | 0.0 | 0.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17122 | 0.17122 | 0.17122 | 0.0 | 0.15 Other | | 0.04635 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74041e+06 ave 1.74041e+06 max 1.74041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740408 Ave neighs/atom = 870.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.248484081853, Press = -7.72121807444815 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16490.397 -16490.397 -16566.393 -16566.393 294.10912 294.10912 13922.359 13922.359 10536.687 10536.687 20000 -16489.012 -16489.012 -16564.949 -16564.949 293.88387 293.88387 13936.308 13936.308 -28714.199 -28714.199 Loop time of 113.527 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.535 hours/ns, 8.808 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 | 113.16 | 113.16 | 113.16 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15152 | 0.15152 | 0.15152 | 0.0 | 0.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18161 | 0.18161 | 0.18161 | 0.0 | 0.16 Other | | 0.0366 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7405e+06 ave 1.7405e+06 max 1.7405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740500 Ave neighs/atom = 870.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.216760026977, Press = -10.5942142690792 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16489.012 -16489.012 -16564.949 -16564.949 293.88387 293.88387 13936.308 13936.308 -28714.199 -28714.199 21000 -16491.947 -16491.947 -16567.35 -16567.35 291.81483 291.81483 13926.952 13926.952 -2759.4219 -2759.4219 Loop time of 108.622 on 1 procs for 1000 steps with 2000 atoms Performance: 0.795 ns/day, 30.173 hours/ns, 9.206 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 | 108.23 | 108.23 | 108.23 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14448 | 0.14448 | 0.14448 | 0.0 | 0.13 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23308 | 0.23308 | 0.23308 | 0.0 | 0.21 Other | | 0.01637 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73992e+06 ave 1.73992e+06 max 1.73992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739916 Ave neighs/atom = 869.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.391471012347, Press = 2.9814985394686 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16491.947 -16491.947 -16567.35 -16567.35 291.81483 291.81483 13926.952 13926.952 -2759.4219 -2759.4219 22000 -16489.319 -16489.319 -16566.923 -16566.923 300.33536 300.33536 13923.451 13923.451 7326.832 7326.832 Loop time of 108.428 on 1 procs for 1000 steps with 2000 atoms Performance: 0.797 ns/day, 30.119 hours/ns, 9.223 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 | 107.97 | 107.97 | 107.97 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1912 | 0.1912 | 0.1912 | 0.0 | 0.18 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21217 | 0.21217 | 0.21217 | 0.0 | 0.20 Other | | 0.05681 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74042e+06 ave 1.74042e+06 max 1.74042e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740424 Ave neighs/atom = 870.212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.428604202067, Press = 1.85347726415564 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16489.319 -16489.319 -16566.923 -16566.923 300.33536 300.33536 13923.451 13923.451 7326.832 7326.832 23000 -16492.986 -16492.986 -16567.267 -16567.267 287.47518 287.47518 13925.483 13925.483 1474.912 1474.912 Loop time of 104.63 on 1 procs for 1000 steps with 2000 atoms Performance: 0.826 ns/day, 29.064 hours/ns, 9.557 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 | 104.11 | 104.11 | 104.11 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18058 | 0.18058 | 0.18058 | 0.0 | 0.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26233 | 0.26233 | 0.26233 | 0.0 | 0.25 Other | | 0.07643 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74046e+06 ave 1.74046e+06 max 1.74046e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740464 Ave neighs/atom = 870.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.47910075399, Press = -3.62462667765927 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16492.986 -16492.986 -16567.267 -16567.267 287.47518 287.47518 13925.483 13925.483 1474.912 1474.912 24000 -16496.87 -16496.87 -16570.04 -16570.04 283.17495 283.17495 13931.158 13931.158 -15732.047 -15732.047 Loop time of 101.829 on 1 procs for 1000 steps with 2000 atoms Performance: 0.848 ns/day, 28.286 hours/ns, 9.820 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.36 | 101.36 | 101.36 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21055 | 0.21055 | 0.21055 | 0.0 | 0.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.212 | 0.212 | 0.212 | 0.0 | 0.21 Other | | 0.04627 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74058e+06 ave 1.74058e+06 max 1.74058e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740580 Ave neighs/atom = 870.29 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.424525192586, Press = -3.27238372341355 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16496.87 -16496.87 -16570.04 -16570.04 283.17495 283.17495 13931.158 13931.158 -15732.047 -15732.047 25000 -16491.088 -16491.088 -16565.772 -16565.772 289.0346 289.0346 13926.013 13926.013 -66.011391 -66.011391 Loop time of 95.3444 on 1 procs for 1000 steps with 2000 atoms Performance: 0.906 ns/day, 26.485 hours/ns, 10.488 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 | 94.979 | 94.979 | 94.979 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14077 | 0.14077 | 0.14077 | 0.0 | 0.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19243 | 0.19243 | 0.19243 | 0.0 | 0.20 Other | | 0.03171 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73995e+06 ave 1.73995e+06 max 1.73995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739950 Ave neighs/atom = 869.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.31678563719, Press = 8.23745670545261 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16491.088 -16491.088 -16565.772 -16565.772 289.0346 289.0346 13926.013 13926.013 -66.011391 -66.011391 26000 -16495.174 -16495.174 -16569.164 -16569.164 286.34696 286.34696 13919.242 13919.242 18723.991 18723.991 Loop time of 88.2283 on 1 procs for 1000 steps with 2000 atoms Performance: 0.979 ns/day, 24.508 hours/ns, 11.334 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 | 87.885 | 87.885 | 87.885 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13294 | 0.13294 | 0.13294 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19418 | 0.19418 | 0.19418 | 0.0 | 0.22 Other | | 0.01634 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74028e+06 ave 1.74028e+06 max 1.74028e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740284 Ave neighs/atom = 870.142 Neighbor list buior list builds = 0 Dangerous builds = 0 flag: Temp = 332.965000781598, Press = -7.70677916724513 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16469.162 -16469.162 -16556.361 -16556.361 337.4666 337.4666 13920.593 13920.593 18217.688 18217.688 27000 -16471.404 -16471.404 -16556.999 -16556.999 331.26335 331.26335 13924.393 13924.393 7303.4259 7303.4259 Loop time of 99.2471 on 1 procs for 1000 steps with 2000 atoms Performance: 0.871 ns/day, 27.569 hours/ns, 10.076 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.837 | 98.837 | 98.837 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15109 | 0.15109 | 0.15109 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22228 | 0.22228 | 0.22228 | 0.0 | 0.22 Other | | 0.03693 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74099e+06 ave 1.74099e+06 max 1.74099e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740986 Ave neighs/atom = 870.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.972664055515, Press = 2.17410740496131 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16471.404 -16471.404 -16556.999 -16556.999 331.26335 331.26335 13924.393 13924.393 7303.4259 7303.4259 28000 -16470.192 -16470.192 -16557.853 -16557.853 339.2566 339.2566 13929.787 13929.787 -8047.9833 -8047.9833 Loop time of 103.599 on 1 procs for 1000 steps with 2000 atoms Performance: 0.834 ns/day, 28.778 hours/ns, 9.653 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.04 | 103.04 | 103.04 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31125 | 0.31125 | 0.31125 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19164 | 0.19164 | 0.19164 | 0.0 | 0.18 Other | | 0.05657 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74062e+06 ave 1.74062e+06 max 1.74062e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740618 Ave neighs/atom = 870.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.150363849277, Press = -3.6344838833336 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16470.192 -16470.192 -16557.853 -16557.853 339.2566 339.2566 13929.787 13929.787 -8047.9833 -8047.9833 29000 -16470.278 -16470.278 -16555.139 -16555.139 328.42193 328.42193 13925.552 13925.552 4316.7131 4316.7131 Loop time of 98.6363 on 1 procs for 1000 steps with 2000 atoms Performance: 0.876 ns/day, 27.399 hours/ns, 10.138 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.275 | 98.275 | 98.275 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11084 | 0.11084 | 0.11084 | 0.0 | 0.11 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22013 | 0.22013 | 0.22013 | 0.0 | 0.22 Other | | 0.03037 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74039e+06 ave 1.74039e+06 max 1.74039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740390 Ave neighs/atom = 870.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.181546640248, Press = -3.91951496288432 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16470.278 -16470.278 -16555.139 -16555.139 328.42193 328.42193 13925.552 13925.552 4316.7131 4316.7131 30000 -16470.44 -16470.44 -16553.846 -16553.846 322.79239 322.79239 13925.795 13925.795 3786.7521 3786.7521 Loop time of 97.4703 on 1 procs for 1000 steps with 2000 atoms Performance: 0.886 ns/day, 27.075 hours/ns, 10.260 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.134 | 97.134 | 97.134 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17036 | 0.17036 | 0.17036 | 0.0 | 0.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15025 | 0.15025 | 0.15025 | 0.0 | 0.15 Other | | 0.01609 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74078e+06 ave 1.74078e+06 max 1.74078e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740782 Ave neighs/atom = 870.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.341750649304, Press = 0.515578987371508 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16470.44 -16470.44 -16553.846 -16553.846 322.79239 322.79239 13925.795 13925.795 3786.7521 3786.7521 31000 -16469.995 -16469.995 -16557.219 -16557.219 337.56526 337.56526 13934.598 13934.598 -21484.326 -21484.326 Loop time of 98.7765 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.438 hours/ns, 10.124 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.327 | 98.327 | 98.327 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11026 | 0.11026 | 0.11026 | 0.0 | 0.11 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26504 | 0.26504 | 0.26504 | 0.0 | 0.27 Other | | 0.07367 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74066e+06 ave 1.74066e+06 max 1.74066e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740658 Ave neighs/atom = 870.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.292130518302, Press = -4.97797008438382 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16469.995 -16469.995 -16557.219 -16557.219 337.56526 337.56526 13934.598 13934.598 -21484.326 -21484.326 32000 -16474.955 -16474.955 -16557.944 -16557.944 321.17376 321.17376 13923.344 13923.344 9853.8059 9853.8059 Loop time of 99.8547 on 1 procs for 1000 steps with 2000 atoms Performance: 0.865 ns/day, 27.737 hours/ns, 10.015 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.388 | 99.388 | 99.388 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18069 | 0.18069 | 0.18069 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27007 | 0.27007 | 0.27007 | 0.0 | 0.27 Other | | 0.01631 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74012e+06 ave 1.74012e+06 max 1.74012e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740120 Ave neighs/atom = 870.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.200417997619, Press = -6.81757865364572 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16474.955 -16474.955 -16557.944 -16557.944 321.17376 321.17376 13923.344 13923.344 9853.8059 9853.8059 33000 -16469.344 -16469.344 -16555.14 -16555.14 332.03802 332.03802 13923.254 13923.254 11037.493 11037.493 Loop time of 97.0061 on 1 procs for 1000 steps with 2000 atoms Performance: 0.891 ns/day, 26.946 hours/ns, 10.309 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.608 | 96.608 | 96.608 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1509 | 0.1509 | 0.1509 | 0.0 | 0.16 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2306 | 0.2306 | 0.2306 | 0.0 | 0.24 Other | | 0.01629 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74089e+06 ave 1.74089e+06 max 1.74089e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740886 Ave neighs/atom = 870.443 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.141961855429, Press = 1.87031032535165 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16469.344 -16469.344 -16555.14 -16555.14 332.03802 332.03802 13923.254 13923.254 11037.493 11037.493 34000 -16474.266 -16474.266 -16558.659 -16558.659 326.61025 326.61025 13931.097 13931.097 -12398.741 -12398.741 Loop time of 94.4598 on 1 procs for 1000 steps with 2000 atoms Performance: 0.915 ns/day, 26.239 hours/ns, 10.587 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.124 | 94.124 | 94.124 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15029 | 0.15029 | 0.15029 | 0.0 | 0.16 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14953 | 0.14953 | 0.14953 | 0.0 | 0.16 Other | | 0.03625 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74072e+06 ave 1.74072e+06 max 1.74072e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740724 Ave neighs/atom = 870.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.106577775713, Press = -2.41363257373671 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16474.266 -16474.266 -16558.659 -16558.659 326.61025 326.61025 13931.097 13931.097 -12398.741 -12398.741 35000 -16468.982 -16468.982 -16554.886 -16554.886 332.45772 332.45772 13927.042 13927.042 34.65224 34.65224 Loop time of 94.5516 on 1 procs for 1000 steps with 2000 atoms Performance: 0.914 ns/day, 26.264 hours/ns, 10.576 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.124 | 94.124 | 94.124 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19039 | 0.19039 | 0.19039 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17089 | 0.17089 | 0.17089 | 0.0 | 0.18 Other | | 0.06606 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74027e+06 ave 1.74027e+06 max 1.74027e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740270 Ave neighs/atom = 870.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.079977511786, Press = -4.72470555150178 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16468.982 -16468.982 -16554.886 -16554.886 332.45772 332.45772 13927.042 13927.042 34.65224 34.65224 36000 -16474.251 -16474.251 -16560.306 -16560.306 333.04186 333.04186 13924.652 13924.652 6096.7778 6096.7778 Loop time of 94.0957 on 1 procs for 1000 steps with 2000 atoms Performance: 0.918 ns/day, 26.138 hours/ns, 10.627 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.598 | 93.598 | 93.598 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23087 | 0.23087 | 0.23087 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25005 | 0.25005 | 0.25005 | 0.0 | 0.27 Other | | 0.01626 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74043e+06 ave 1.74043e+06 max 1.74043e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740428 Ave neighs/atom = 870.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.034372341991, Press = -1.40052754331547 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16474.251 -16474.251 -16560.306 -16560.306 333.04186 333.04186 13924.652 13924.652 6096.7778 6096.7778 37000 -16470.705 -16470.705 -16556.542 -16556.542 332.19966 332.19966 13928.147 13928.147 -3028.9458 -3028.9458 Loop time of 93.2436 on 1 procs for 1000 steps with 2000 atoms Performance: 0.927 ns/day, 25.901 hours/ns, 10.725 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.888 | 92.888 | 92.888 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15033 | 0.15033 | 0.15033 | 0.0 | 0.16 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16971 | 0.16971 | 0.16971 | 0.0 | 0.18 Other | | 0.03602 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74052e+06 ave 1.74052e+06 max 1.74052e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740522 Ave neighs/atom = 870.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.046657787859, Press = -1.13324808516425 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16470.705 -16470.705 -16556.542 -16556.542 332.19966 332.19966 13928.147 13928.147 -3028.9458 -3028.9458 38000 -16472.972 -16472.972 -16559.85 -16559.85 336.2287 336.2287 13928.985 13928.985 -6292.8025 -6292.8025 Loop time of 93.6027 on 1 procs for 1000 steps with 2000 atoms Performance: 0.923 ns/day, 26.001 hours/ns, 10.683 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.255 | 93.255 | 93.255 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11108 | 0.11108 | 0.11108 | 0.0 | 0.12 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22007 | 0.22007 | 0.22007 | 0.0 | 0.24 Other | | 0.01629 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7403e+06 ave 1.7403e+06 max 1.7403e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740296 Ave neighs/atom = 870.148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.062103903365, Press = -4.68024095578451 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16472.972 -16472.972 -16559.85 -16559.85 336.2287 336.2287 13928.985 13928.985 -6292.8025 -6292.8025 39000 -16472.684 -16472.684 -16557.166 -16557.166 326.95382 326.95382 13919.739 13919.739 20400.145 20400.145 Loop time of 103.076 on 1 procs for 1000 steps with 2000 atoms Performance: 0.838 ns/day, 28.632 hours/ns, 9.702 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.72 | 102.72 | 102.72 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15069 | 0.15069 | 0.15069 | 0.0 | 0.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18481 | 0.18481 | 0.18481 | 0.0 | 0.18 Other | | 0.01604 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74028e+06 ave 1.74028e+06 max 1.74028e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740284 Ave neighs/atom = 870.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.038156464757, Press = -1.25753170829115 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16472.684 -16472.684 -16557.166 -16557.166 326.95382 326.95382 13919.739 13919.739 20400.145 20400.145 40000 -16468.582 -16468.582 -16554.519 -16554.519 332.58543 332.58543 13930.387 13930.387 -9392.1095 -9392.1095 Loop time of 102.235 on 1 procs for 1000 steps with 2000 atoms Performance: 0.845 ns/day, 28.399 hours/ns, 9.781 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.81 | 101.81 | 101.81 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16097 | 0.16097 | 0.16097 | 0.0 | 0.16 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22983 | 0.22983 | 0.22983 | 0.0 | 0.22 Other | | 0.03582 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74097e+06 ave 1.74097e+06 max 1.74097e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740972 Ave neighs/atom = 870.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.073246350705, Press = 3.53736708222101 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16468.582 -16468.582 -16554.519 -16554.519 332.58543 332.58543 13930.387 13930.387 -9392.1095 -9392.1095 41000 -16470.225 -16470.225 -16553.711 -16553.711 323.09727 323.09727 13931.275 13931.275 -11789.128 -11789.128 Loop time of 103.282 on 1 procs for 1000 steps with 2000 atoms Performance: 0.837 ns/day, 28.689 hours/ns, 9.682 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.97 | 102.97 | 102.97 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13055 | 0.13055 | 0.13055 | 0.0 | 0.13 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.168 | 0.168 | 0.168 | 0.0 | 0.16 Other | | 0.01593 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74043e+06 ave 1.74043e+06 max 1.74043e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740426 Ave neighs/atom = 870.213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.086210957798, Press = -4.44823521831822 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16470.225 -16470.225 -16553.711 -16553.711 323.09727 323.09727 13931.275 13931.275 -11789.128 -11789.128 42000 -16471.409 -16471.409 -16557.629 -16557.629 333.67989 333.67989 13924.3 13924.3 7539.404 7539.404 Loop time of 103.34 on 1 procs for 1000 steps with 2000 atoms Performance: 0.836 ns/day, 28.706 hours/ns, 9.677 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.9 | 102.9 | 102.9 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15121 | 0.15121 | 0.15121 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25044 | 0.25044 | 0.25044 | 0.0 | 0.24 Other | | 0.03637 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74045e+06 ave 1.74045e+06 max 1.74045e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740448 Ave neighs/atom = 870.224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.18265090587, Press = -2.20927894847556 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16471.409 -16471.409 -16557.629 -16557.629 333.67989 333.67989 13924.3 13924.3 7539.404 7539.404 43000 -16468.079 -16468.079 -16556.598 -16556.598 342.57776 342.57776 13926.095 13926.095 2639.1596 2639.1596 Loop time of 96.9366 on 1 procs for 1000 steps with 2000 atoms Performance: 0.891 ns/day, 26.927 hours/ns, 10.316 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.56 | 96.56 | 96.56 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13091 | 0.13091 | 0.13091 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20938 | 0.20938 | 0.20938 | 0.0 | 0.22 Ot | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7403e+06 ave 1.7403e+06 max 1.7403e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740298 Ave neighs/atom = 870.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.440996601117, Press = -1.40343384675301 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16499.976 -16499.976 -16572.539 -16572.539 280.8242 280.8242 13926.691 13926.691 -3230.6166 -3230.6166 44000 -16502.611 -16502.611 -16572.837 -16572.837 271.78039 271.78039 13926.292 13926.292 -2703.7209 -2703.7209 Loop time of 94.2326 on 1 procs for 1000 steps with 2000 atoms Performance: 0.917 ns/day, 26.176 hours/ns, 10.612 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 | 93.835 | 93.835 | 93.835 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21079 | 0.21079 | 0.21079 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15056 | 0.15056 | 0.15056 | 0.0 | 0.16 Other | | 0.03625 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73996e+06 ave 1.73996e+06 max 1.73996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739956 Ave neighs/atom = 869.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.438380065137, Press = 2.41672673361363 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16502.611 -16502.611 -16572.837 -16572.837 271.78039 271.78039 13926.292 13926.292 -2703.7209 -2703.7209 45000 -16503.345 -16503.345 -16573.234 -16573.234 270.48027 270.48027 13920.907 13920.907 12770.526 12770.526 Loop time of 85.4034 on 1 procs for 1000 steps with 2000 atoms Performance: 1.012 ns/day, 23.723 hours/ns, 11.709 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.007 | 85.007 | 85.007 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15017 | 0.15017 | 0.15017 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18946 | 0.18946 | 0.18946 | 0.0 | 0.22 Other | | 0.05621 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73995e+06 ave 1.73995e+06 max 1.73995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739954 Ave neighs/atom = 869.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.485956510952, Press = -1.61398168902757 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16503.345 -16503.345 -16573.234 -16573.234 270.48027 270.48027 13920.907 13920.907 12770.526 12770.526 46000 -16500.194 -16500.194 -16571.08 -16571.08 274.33583 274.33583 13933.416 13933.416 -22238.861 -22238.861 Loop time of 90.6788 on 1 procs for 1000 steps with 2000 atoms Performance: 0.953 ns/day, 25.189 hours/ns, 11.028 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.239 | 90.239 | 90.239 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17144 | 0.17144 | 0.17144 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23782 | 0.23782 | 0.23782 | 0.0 | 0.26 Other | | 0.03083 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74029e+06 ave 1.74029e+06 max 1.74029e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740290 Ave neighs/atom = 870.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.508322020483, Press = 2.17400163117934 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16500.194 -16500.194 -16571.08 -16571.08 274.33583 274.33583 13933.416 13933.416 -22238.861 -22238.861 47000 -16504.157 -16504.157 -16574.023 -16574.023 270.38792 270.38792 13921.939 13921.939 9985.7474 9985.7474 Loop time of 93.2898 on 1 procs for 1000 steps with 2000 atoms Performance: 0.926 ns/day, 25.914 hours/ns, 10.719 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 | 92.883 | 92.883 | 92.883 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18907 | 0.18907 | 0.18907 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20099 | 0.20099 | 0.20099 | 0.0 | 0.22 Other | | 0.01632 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7396e+06 ave 1.7396e+06 max 1.7396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739600 Ave neighs/atom = 869.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.503157891067, Press = 0.992623984525974 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16504.157 -16504.157 -16574.023 -16574.023 270.38792 270.38792 13921.939 13921.939 9985.7474 9985.7474 48000 -16500.578 -16500.578 -16570.252 -16570.252 269.64702 269.64702 13928.512 13928.512 -8242.934 -8242.934 Loop time of 93.8547 on 1 procs for 1000 steps with 2000 atoms Performance: 0.921 ns/day, 26.071 hours/ns, 10.655 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.386 | 93.386 | 93.386 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11086 | 0.11086 | 0.11086 | 0.0 | 0.12 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28103 | 0.28103 | 0.28103 | 0.0 | 0.30 Other | | 0.07646 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74027e+06 ave 1.74027e+06 max 1.74027e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740268 Ave neighs/atom = 870.134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.453540366822, Press = 0.12555420977557 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16500.578 -16500.578 -16570.252 -16570.252 269.64702 269.64702 13928.512 13928.512 -8242.934 -8242.934 49000 -16499.075 -16499.075 -16570.247 -16570.247 275.4414 275.4414 13921.751 13921.751 11245.33 11245.33 Loop time of 97.7313 on 1 procs for 1000 steps with 2000 atoms Performance: 0.884 ns/day, 27.148 hours/ns, 10.232 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.391 | 97.391 | 97.391 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13297 | 0.13297 | 0.13297 | 0.0 | 0.14 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17089 | 0.17089 | 0.17089 | 0.0 | 0.17 Other | | 0.03651 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73992e+06 ave 1.73992e+06 max 1.73992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739920 Ave neighs/atom = 869.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.45359961183, Press = 2.05835103183368 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16499.075 -16499.075 -16570.247 -16570.247 275.4414 275.4414 13921.751 13921.751 11245.33 11245.33 50000 -16502.92 -16502.92 -16572.813 -16572.813 270.49307 270.49307 13930.88 13930.88 -15299.398 -15299.398 Loop time of 94.4471 on 1 procs for 1000 steps with 2000 atoms Performance: 0.915 ns/day, 26.235 hours/ns, 10.588 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.159 | 94.159 | 94.159 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12056 | 0.12056 | 0.12056 | 0.0 | 0.13 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13113 | 0.13113 | 0.13113 | 0.0 | 0.14 Other | | 0.03632 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7404e+06 ave 1.7404e+06 max 1.7404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740396 Ave neighs/atom = 870.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.50057031391, Press = -2.04094096578004 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16502.92 -16502.92 -16572.813 -16572.813 270.49307 270.49307 13930.88 13930.88 -15299.398 -15299.398 51000 -16498.389 -16498.389 -16572.2 -16572.2 285.65711 285.65711 13920.529 13920.529 14230.114 14230.114 Loop time of 90.0138 on 1 procs for 1000 steps with 2000 atoms Performance: 0.960 ns/day, 25.004 hours/ns, 11.109 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.68 | 89.68 | 89.68 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16546 | 0.16546 | 0.16546 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13124 | 0.13124 | 0.13124 | 0.0 | 0.15 Other | | 0.03675 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73987e+06 ave 1.73987e+06 max 1.73987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739866 Ave neighs/atom = 869.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.535815391866, Press = 4.7476166966985 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16498.389 -16498.389 -16572.2 -16572.2 285.65711 285.65711 13920.529 13920.529 14230.114 14230.114 52000 -16501.912 -16501.912 -16570.811 -16570.811 266.64644 266.64644 13926.498 13926.498 -2607.5886 -2607.5886 Loop time of 86.4915 on 1 procs for 1000 steps with 2000 atoms Performance: 0.999 ns/day, 24.025 hours/ns, 11.562 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 | 86.163 | 86.163 | 86.163 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14065 | 0.14065 | 0.14065 | 0.0 | 0.16 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15143 | 0.15143 | 0.15143 | 0.0 | 0.18 Other | | 0.03617 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74035e+06 ave 1.74035e+06 max 1.74035e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740352 Ave neighs/atom = 870.176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.53776809468, Press = -0.661163395020881 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16501.912 -16501.912 -16570.811 -16570.811 266.64644 266.64644 13926.498 13926.498 -2607.5886 -2607.5886 53000 -16504.28 -16504.28 -16577.141 -16577.141 281.97871 281.97871 13925.293 13925.293 -26.2387 -26.2387 Loop time of 85.1214 on 1 procs for 1000 steps with 2000 atoms Performance: 1.015 ns/day, 23.645 hours/ns, 11.748 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.803 | 84.803 | 84.803 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090664 | 0.090664 | 0.090664 | 0.0 | 0.11 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.19172 | 0.19172 | 0.19172 | 0.0 | 0.23 Other | | 0.03631 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74005e+06 ave 1.74005e+06 max 1.74005e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740046 Ave neighs/atom = 870.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.528550470378, Press = 1.77120535189548 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16504.28 -16504.28 -16577.141 -16577.141 281.97871 281.97871 13925.293 13925.293 -26.2387 -26.2387 54000 -16501.064 -16501.064 -16570.718 -16570.718 269.56901 269.56901 13924.924 13924.924 2044.6681 2044.6681 Loop time of 81.103 on 1 procs for 1000 steps with 2000 atoms Performance: 1.065 ns/day, 22.529 hours/ns, 12.330 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.731 | 80.731 | 80.731 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14457 | 0.14457 | 0.14457 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.171 | 0.171 | 0.171 | 0.0 | 0.21 Other | | 0.05639 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73982e+06 ave 1.73982e+06 max 1.73982e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739816 Ave neighs/atom = 869.908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.467747561656, Press = -0.214989110226836 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16501.064 -16501.064 -16570.718 -16570.718 269.56901 269.56901 13924.924 13924.924 2044.6681 2044.6681 55000 -16504.672 -16504.672 -16573.7 -16573.7 267.1443 267.1443 13927.872 13927.872 -7133.3059 -7133.3059 Loop time of 84.7968 on 1 procs for 1000 steps with 2000 atoms Performance: 1.019 ns/day, 23.555 hours/ns, 11.793 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.419 | 84.419 | 84.419 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1701 | 0.1701 | 0.1701 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17094 | 0.17094 | 0.17094 | 0.0 | 0.20 Other | | 0.03628 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74019e+06 ave 1.74019e+06 max 1.74019e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740186 Ave neighs/atom = 870.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.443468218326, Press = 2.08155758014999 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -16504.672 -16504.672 -16573.7 -16573.7 267.1443 267.1443 13927.872 13927.872 -7133.3059 -7133.3059 56000 -16502.219 -16502.219 -16572.394 -16572.394 271.58527 271.58527 13919.29 13919.29 17711.014 17711.014 Loop time of 82.652 on 1 procs for 1000 steps with 2000 atoms Performance: 1.045 ns/day, 22.959 hours/ns, 12.099 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.375 | 82.375 | 82.375 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10964 | 0.10964 | 0.10964 | 0.0 | 0.13 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13098 | 0.13098 | 0.13098 | 0.0 | 0.16 Other | | 0.03651 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73974e+06 ave 1.73974e+06 max 1.73974e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739736 Ave neighs/atom = 869.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.418322156725, Press = -0.422151027225821 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -16502.219 -16502.219 -16572.394 -16572.394 271.58527 271.58527 13919.29 13919.29 17711.014 17711.014 57000 -16504.392 -16504.392 -16574.345 -16574.345 270.72893 270.72893 13931.113 13931.113 -16294.247 -16294.247 Loop time of 82.2422 on 1 procs for 1000 steps with 2000 atoms Performance: 1.051 ns/day, 22.845 hours/ns, 12.159 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.935 | 81.935 | 81.935 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10988 | 0.10988 | 0.10988 | 0.0 | 0.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18144 | 0.18144 | 0.18144 | 0.0 | 0.22 Other | | 0.01631 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74042e+06 ave 1.74042e+06 max 1.74042e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740422 Ave neighs/atom = 870.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.380816120702, Press = 0.842645896061834 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -16504.392 -16504.392 -16574.345 -16574.345 270.72893 270.72893 13931.113 13931.113 -16294.247 -16294.247 58000 -16501.859 -16501.859 -16572.288 -16572.288 272.568 272.568 13920.971 13920.971 13138.226 13138.226 Loop time of 79.7765 on 1 procs for 1000 steps with 2000 atoms Performance: 1.083 ns/day, 22.160 hours/ns, 12.535 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.329 | 79.329 | 79.329 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12981 | 0.12981 | 0.12981 | 0.0 | 0.16 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26194 | 0.26194 | 0.26194 | 0.0 | 0.33 Other | | 0.05625 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73919e+06 ave 1.73919e+06 max 1.73919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739190 Ave neighs/atom = 869.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.356221748157, Press = 1.29641467028252 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -16501.859 -16501.859 -16572.288 -16572.288 272.568 272.568 13920.971 13920.971 13138.226 13138.226 59000 -16504.982 -16504.982 -16575.504 -16575.504 272.93004 272.93004 13930.061 13930.061 -13686.803 -13686.803 Loop time of 79.1982 on 1 procs for 1000 steps with 2000 atoms Performance: 1.091 ns/day, 22.000 hours/ns, 12.627 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.838 | 78.838 | 78.838 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13067 | 0.13067 | 0.13067 | 0.0 | 0.16 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21048 | 0.21048 | 0.21048 | 0.0 | 0.27 Other | | 0.0186 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74024e+06 ave 1.74024e+06 max 1.74024e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740240 Ave neighs/atom = 870.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.323305177612, Press = -0.368862171922923 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -16504.982 -16504.982 -16575.504 -16575.504 272.93004 272.93004 13930.061 13930.061 -13686.803 -13686.803 60000 -16501.26 -16501.26 -16572.579 -16572.579 276.00945 276.00945 13921.734 13921.734 10388.86 10388.86 Loop time of 97.6689 on 1 procs for 1000 steps with 2000 atoms Performance: 0.885 ns/day, 27.130 hours/ns, 10.239 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.283 | 97.283 | 97.283 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1911 | 0.1911 | 0.1911 | 0.0 | 0.20 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14869 | 0.14869 | 0.14869 | 0.0 | 0.15 Other | | 0.04641 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73982e+06 ave 1.73982e+06 max 1.73982e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739818 Ave neighs/atom = 869.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.302222450622, Press = 2.44887035144591 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -16501.26 -16501.26 -16572.579 -16572.579 276.00945 276.00945 13921.734 13921.734 10388.86 10388.86 61000 -16503.135 -16503.135 -16574.716 -16574.716 277.02476 277.02476 13927.934 13927.934 -7213.1414 -7213.1414 Loop time of 94.2317 on 1 procs for 1000 steps with 2000 atoms Performance: 0.917 ns/day, 26.175 hours/ns, 10.612 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 | 93.925 | 93.925 | 93.925 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090774 | 0.090774 | 0.090774 | 0.0 | 0.10 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19939 | 0.19939 | 0.19939 | 0.0 | 0.21 Other | | 0.01635 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74017e+06 ave 1.74017e+06 max 1.74017e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740174 Ave neighs/atom = 870.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.302162780188, Press = -1.42459072213035 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -16503.135 -16503.135 -16574.716 -16574.716 277.02476 277.02476 13927.934 13927.934 -7213.1414 -7213.1414 62000 -16501.788 -16501.788 -16573.307 -16573.307 276.78705 276.78705 13924.307 13924.307 3196.6612 3196.6612 Loop time of 98.1964 on 1 procs for 1000 steps with 2000 atoms Performance: 0.880 ns/day, 27.277 hours/ns, 10.184 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.86 | 97.86 | 97.86 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13071 | 0.13071 | 0.13071 | 0.0 | 0.13 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16895 | 0.16895 | 0.16895 | 0.0 | 0.17 Other | | 0.03638 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74001e+06 ave 1.74001e+06 max 1.74001e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740014 Ave neighs/atom = 870.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.345635175919, Press = 3.46353982829822 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -16501.788 -16501.788 -16573.307 -16573.307 276.78705 276.78705 13924.307 13924.307 3196.6612 3196.6612 63000 -16505.995 -16505.995 -16575.835 -16575.835 270.28563 270.28563 13924.153 13924.153 3064.5698 3064.5698 Loop time of 94.8436 on 1 procs for 1000 steps with 2000 atoms Performance: 0.911 ns/day, 26.345 hours/ns, 10.544 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.347 | 94.347 | 94.347 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11079 | 0.11079 | 0.11079 | 0.0 | 0.12 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.30945 | 0.30945 | 0.30945 | 0.0 | 0.33 Other | | 0.0764 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73993e+06 ave 1.73993e+06 max 1.73993e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739930 Ave neighs/atom = 869.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.315687313032, Press = -0.826835018106869 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -16505.995 -16505.995 -16575.835 -16575.835 270.28563 270.28563 13924.153 13924.153 3064.5698 3064.5698 64000 -16503.239 -16503.239 -16572.801 -16572.801 269.21331 269.21331 13926.658 13926.658 -3391.6571 -3391.6571 Loop time of 95.2297 on 1 procs for 1000 steps with 2000 atoms Performance: 0.907 ns/day, 26.453 hours/ns, 10.501 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.794 | 94.794 | 94.794 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090498 | 0.090498 | 0.090498 | 0.0 | 0.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26908 | 0.26908 | 0.26908 | 0.0 | 0.28 Other | | 0.07625 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74016e+06 ave 1.74016e+06 max 1.74016e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740164 Ave neighs/atom = 870.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.322363388849, Press = 1.43477459838859 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -16503.239 -16503.239 -16572.801 -16572.801 269.21331 269.21331 13926.658 13926.658 -3391.6571 -3391.6571 65000 -16499.151 -16499.151 -16572.14 -16572.14 282.47558 282.47558 13924.542 13924.542 3254.4247 3254.4247 Loop time of 88.8816 on 1 procs for 1000 steps with 2000 atoms Performance: 0.972 ns/day, 24.689 hours/ns, 11.251 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.525 | 88.525 | 88.525 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15088 | 0.15088 | 0.15088 | 0.0 | 0.17 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.16941 | 0.16941 | 0.16941 | 0.0 | 0.19 Other | | 0.03647 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73986e+06 ave 1.73986e+06 max 1.73986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739860 Ave neighs/atom = 869.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.354961488114, Press = 0.124243642553782 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -16499.151 -16499.151 -16572.14 -16572.14 282.47558 282.47558 13924.542 13924.542 3254.4247 3254.4247 66000 -16503.966 -16503.966 -16572.432 -16572.432 264.971 264.971 13927.94 13927.94 -7017.6149 -7017.6149 Loop time of 79.3287 on 1 procs for 1000 steps with 2000 atoms Performance: 1.089 ns/day, 22.036 hours/ns, 12.606 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.993 | 78.993 | 78.993 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17048 | 0.17048 | 0.17048 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12922 | 0.12922 | 0.12922 | 0.0 | 0.16 Other | | 0.03625 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74014e+06 ave 1.74014e+06 max 1.74014e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740144 Ave neighs/atom = 870.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.362588753754, Press = 0.823315093980347 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -16503.966 -16503.966 -16572.432 -16572.432 264.971 264.971 13927.94 13927.94 -7017.6149 -7017.6149 67000 -16500.65 -16500.65 -16571.551 -16571.551 274.39512 274.39512 13917.66 13917.66 22443.446 22443.446 Loop time of 76.187 on 1 procs for 1000 steps with 2000 atoms Performance: 1.134 ns/day, 21.163 hours/ns, 13.126 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.936 | 75.936 | 75.936 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12442 | 0.12442 | 0.12442 | 0.0 | 0.16 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.10977 | 0.10977 | 0.10977 | 0.0 | 0.14 Other | | 0.01634 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73997e+06 ave 1.73997e+06 max 1.73997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739974 Ave neighs/atom = 869.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.366289297765, Press = 0.859582799617243 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -16500.65 -16500.65 -16571.551 -16571.551 274.39512 274.39512 13917.66 13917.66 22443.446 22443.446 68000 -16503.201 -16503.201 -16572.077 -16572.077 266.55755 266.55755 13933.419 13933.419 -22349.197 -22349.197 Loop time of 79.953 on 1 procs for 1000 steps with 2000 atoms Performance: 1.081 ns/day, 22.209 hours/ns, 12.507 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.597 | 79.597 | 79.597 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13027 | 0.13027 | 0.13027 | 0.0 | 0.16 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16955 | 0.16955 | 0.16955 | 0.0 | 0.21 Other | | 0.05636 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74051e+06 ave 1.74051e+06 max 1.74051e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740514 Ave neighs/atom = 870.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.385597937662, Press = -0.238446897376792 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -16503.201 -16503.201 -16572.077 -16572.077 266.55755 266.55755 13933.419 13933.419 -22349.197 -22349.197 69000 -16501.577 -16501.577 -16570.907 -16570.907 268.31424 268.31424 13921.493 13921.493 11865.213 11865.213 Loop time of 70.7713 on 1 procs for 1000 steps with 2000 atoms Performance: 1.221 ns/day, 19.659 hours/ns, 14.130 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 | 70.554 | 70.554 | 70.554 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090153 | 0.090153 | 0.090153 | 0.0 | 0.13 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11077 | 0.11077 | 0.11077 | 0.0 | 0.16 Other | | 0.01622 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73963e+06 ave 1.73963e+06 max 1.73963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739630 Ave neighs/atom = 869.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.40765087615, Press = 1.66673211706603 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -16501.577 -16501.577 -16570.907 -16570.907 268.31424 268.31424 13921.493 13921.493 11865.213 11865.213 70000 -16502.959 -16502.959 -16574.074 -16574.074 275.22373 275.22373 13929.206 13929.206 -10534.389 -10534.389 Loop time of 69.4393 on 1 procs for 1000 steps with 2000 atoms Performance: 1.244 ns/day, 19.289 hours/ns, 14.401 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.199 | 69.199 | 69.199 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071415 | 0.071415 | 0.071415 | 0.0 | 0.10 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15194 | 0.15194 | 0.15194 | 0.0 | 0.22 Other | | 0.01643 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74028e+06 ave 1.74028e+06 max 1.74028e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740278 Ave neighs/atom = 870.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.403643089967, Press = -0.257546993271227 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -16502.959 -16502.959 -16574.074 -16574.074 275.22373 275.22373 13929.206 13929.206 -10534.389 -10534.389 71000 -16501.858 -16501.858 -16572.196 -16572.196 272.21568 272.21568 13922.092 13922.092 9635.4319 9635.4319 Loop time of 76.3347 on 1 procs for 1000 steps with 2000 atoms Performance: 1.132 ns/day, 21.204 hours/ns, 13.100 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.941 | 75.941 | 75.941 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18678 | 0.18678 | 0.18678 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19026 | 0.19026 | 0.19026 | 0.0 | 0.25 Other | | 0.01648 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73953e+06 ave 1.73953e+06 max 1.73953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739534 Ave neighs/atom = 869.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.4063323986, Press = 1.77235434372319 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -16501.858 -16501.858 -16572.196 -16572.196 272.21568 272.21568 13922.092 13922.092 9635.4319 9635.4319 72000 -16498.687 -16498.687 -16569.178 -16569.178 272.80656 272.80656 13928.872 13928.872 -8762.9086 -8762.9086 Loop time of 83.1672 on 1 procs for 1000 steps with 2000 atoms Performance: 1.039 ns/day, 23.102 hours/ns, 12.024 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.86 | 82.86 | 82.86 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092445 | 0.092445 | 0.092445 | 0.0 | 0.11 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13799 | 0.13799 | 0.13799 | 0.0 | 0.17 Other | | 0.07638 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74024e+06 ave 1.74024e+06 max 1.74024e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740242 Ave neighs/atom = 870.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.408992482964, Press = -1.2269893424502 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -16498.687 -16498.687 -16569.178 -16569.178 272.80656 272.80656 13928.872 13928.872 -8762.9086 -8762.9086 73000 -16503.562 -16503.562 -16573.713 -16573.713 271.49302 271.49302 13922.654 13922.654 7902.4604 7902.4604 Loop time of 84.536 on 1 procs for 1000 steps with 2000 atoms Performance: 1.022 ns/day, 23.482 hours/ns, 11.829 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.271 | 84.271 | 84.271 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10148 | 0.10148 | 0.10148 | 0.0 | 0.12 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14699 | 0.14699 | 0.14699 | 0.0 | 0.17 Other | | 0.01616 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74e+06 ave 1.74e+06 max 1.74e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740000 Ave neighs/atom = 870 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.441585273484, Press = 4.12777494158297 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -16503.562 -16503.562 -16573.713 -16573.713 271.49302 271.49302 13922.654 13922.654 7902.4604 7902.4604 74000 -16501.071 -16501.071 -16574.78 -16574.78 285.26047 285.26047 13925.453 13925.453 91.131214 91.131214 Loop time of 77.4429 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.512 hours/ns, 12.913 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.088 | 77.088 | 77.088 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13139 | 0.13139 | 0.13139 | 0.0 | 0.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20739 | 0.20739 | 0.20739 | 0.0 | 0.27 Other | | 0.01625 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74021e+06 ave 1.74021e+06 max 1.74021e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740212 Ave neighs/atom = 870.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.46137595683, Press = -0.590837718830358 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -16501.071 -16501.071 -16574.78 -16574.78 285.26047 285.26047 13925.453 13925.453 91.131214 91.131214 75000 -16503.559 -16503.559 -16572.976 -16572.976 268.65155 268.65155 13926.647 13926.647 -3519.1537 -3519.1537 Loop time of 79.7278 on 1 procs for 1000 steps with 2000 atoms Performance: 1.084 ns/day, 22.147 hours/ns, 12.543 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.489 | 79.489 | 79.489 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11095 | 0.11095 | 0.11095 | 0.0 | 0.14 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.11122 | 0.11122 | 0.11122 | 0.0 | 0.14 Other | | 0.01634 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73978e+06 ave 1.73978e+06 max 1.73978e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739776 Ave neighs/atom = 869.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.462190102202, Press = 1.65132219437831 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -16503.559 -16503.559 -16572.976 -16572.976 268.65155 268.65155 13926.647 13926.647 -3519.1537 -3519.1537 76000 -16504.128 -16504.128 -16574.537 -16574.537 272.49027 272.49027 13923.208 13923.208 5858.7308 5858.7308 Loop time of 84.9569 on 1 procs for 1000 steps with 2000 atoms Performance: 1.017 ns/day, 23.599 hours/ns, 11.771 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.681 | 84.681 | 84.681 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15144 | 0.15144 | 0.15144 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10844 | 0.10844 | 0.10844 | 0.0 | 0.13 Other | | 0.0161 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74011e+06 ave 1.74011e+06 max 1.74011e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740114 Ave neighs/atom = 870.057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.445018829766, Press = 0.0667922063522334 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -16504.128 -16504.128 -16574.537 -16574.537 272.49027 272.49027 13923.208 13923.208 5858.7308 5858.7308 77000 -16501.997 -16501.997 -16571.11 -16571.11 267.4738 267.4738 13929.069 13929.069 -9970.4794 -9970.4794 Loop time of 75.7637 on 1 procs for 1000 steps with 2000 atoms Performance: 1.140 ns/day, 21.045 hours/ns, 13.199 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.406 | 75.406 | 75.406 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15142 | 0.15142 | 0.15142 | 0.0 | 0.20 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.14987 | 0.14987 | 0.14987 | 0.0 | 0.20 Other | | 0.05612 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74019e+06 ave 1.74019e+06 max 1.74019e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740192 Ave neighs/atom = 870.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.40524079323, Press = 1.2044532675695 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -16501.997 -16501.997 -16571.11 -16571.11 267.4738 267.4738 13929.069 13929.069 -9970.4794 -9970.4794 78000 -16505.125 -16505.125 -16574.877 -16574.877 269.94876 269.94876 13915.873 13915.873 26850.012 26850.012 Loop time of 68.3907 on 1 procs for 1000 steps with 2000 atoms Performance: 1.263 ns/day, 18.997 hours/ns, 14.622 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.104 | 68.104 | 68.104 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16058 | 0.16058 | 0.16058 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10987 | 0.10987 | 0.10987 | 0.0 | 0.16 Other | | 0.01613 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74001e+06 ave 1.74001e+06 max 1.74001e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740010 Ave neighs/atom = 870.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.385139016401, Press = 0.82727881605644 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -16505.125 -16505.125 -16574.877 -16574.877 269.94876 269.94876 13915.873 13915.873 26850.012 26850.012 79000 -16501.377 -16501.377 -16572.671 -16572.671 275.91524 275.91524 13933.058 13933.058 -21470.408 -21470.408 Loop time of 69.9824 on 1 procs for 1000 steps with 2000 atoms Performance: 1.235 ns/day, 19.440 hours/ns, 14.289 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.741 | 69.741 | 69.741 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13435 | 0.13435 | 0.13435 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.090067 | 0.090067 | 0.090067 | 0.0 | 0.13 Other | | 0.01657 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74019e+06 ave 1.74019e+06 max 1.74019e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740192 Ave neighs/atom = 870.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.396995579349, Press = 0.301190305456176 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -16501.377 -16501.377 -16572.671 -16572.671 275.91524 275.91524 13933.058 13933.058 -21470.408 -21470.408 80000 -16503.379 -16503.379 -16573.48 -16573.48 271.29578 271.29578 13921.282 13921.282 11692.642 11692.642 Loop time of 70.899 on 1 procs for 1000 steps with 2000 atoms Performance: 1.219 ns/day, 19.694 hours/ns, 14.105 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.603 | 70.603 | 70.603 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1315 | 0.1315 | 0.1315 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1477 | 0.1477 | 0.1477 | 0.0 | 0.21 Other | | 0.01637 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73987e+06 ave 1.73987e+06 max 1.73987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739872 Ave neighs/atom = 869.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.399050934596, Press = 1.52747436466315 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -16503.379 -16503.379 -16573.48 -16573.48 271.29578 271.29578 13921.282 13921.282 11692.642 11692.642 81000 -16502.536 -16502.536 -16573.676 -16573.676 275.32148 275.32148 13928.746 13928.746 -9574.6166 -9574.6166 Loop time of 74.2895 on 1 procs for 1000 steps with 2000 atoms Performance: 1.163 ns/day, 20.636 hours/ns, 13.461 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 | 73.952 | 73.952 | 73.952 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11094 | 0.11094 | 0.11094 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17057 | 0.17057 | 0.17057 | 0.0 | 0.23 Other | | 0.0563 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7402e+06 ave 1.7402e+06 max 1.7402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740198 Ave neighs/atom = 870.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.397416332654, Press = 0.0176936542552115 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -16502.536 -16502.536 -16573.676 -16573.676 275.32148 275.32148 13928.746 13928.746 -9574.6166 -9574.6166 82000 -16501.701 -16501.701 -16572.776 -16572.776 275.06717 275.06717 13923.022 13923.022 6622.5814 6622.5814 Loop time of 84.9147 on 1 procs for 1000 steps with 2000 atoms Performance: 1.017 ns/day, 23.587 hours/ns, 11.777 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.717 | 84.717 | 84.717 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071206 | 0.071206 | 0.071206 | 0.0 | 0.08 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10992 | 0.10992 | 0.10992 | 0.0 | 0.13 Other | | 0.0163 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73977e+06 ave 1.73977e+06 max 1.73977e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739768 Ave neighs/atom = 869.884 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.367798943439, Press = 2.0449937177418 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -16501.701 -16501.701 -16572.776 -16572.776 275.06717 275.06717 13923.022 13923.022 6622.5814 6622.5814 83000 -16503.139 -16503.139 -16574.524 -16574.524 276.26754 276.26754 13927.459 13927.459 -5934.955 -5934.955 Loop time of 77.9014 on 1 procs for 1000 steps with 2000 atoms Performance: 1.109 ns/day, 21.639 hours/ns, 12.837 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.584 | 77.584 | 77.584 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13124 | 0.13124 | 0.13124 | 0.0 | 0.17 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.16973 | 0.16973 | 0.16973 | 0.0 | 0.22 Other | | 0.01621 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74008e+06 ave 1.74008e+06 max 1.74008e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740076 Ave neighs/atom = 870.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.373866568761, Press = -1.144203256658 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -16503.139 -16503.139 -16574.524 -16574.524 276.26754 276.26754 13927.459 13927.459 -5934.955 -5934.955 84000 -16502.645 -16502.645 -16573.884 -16573.884 275.70412 275.70412 13926.154 13926.154 -2158.862 -2158.862 Loop time of 75.3682 on 1 procs for 1000 steps with 2000 atoms Performance: 1.146 ns/day, 20.936 hours/ns, 13.268 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.99 | 74.99 | 74.99 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.171 | 0.171 | 0.171 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.17032 | 0.17032 | 0.17032 | 0.0 | 0.23 Other | | 0.03639 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73965e+06 ave 1.73965e+06 max 1.73965e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739650 Ave neighs/atom = 869.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.365185949946, Press = 3.31347253642501 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -16502.645 -16502.645 -16573.884 -16573.884 275.70412 275.70412 13926.154 13926.154 -2158.862 -2158.862 85000 -16502.197 -16502.197 -16572.935 -16572.935 273.76355 273.76355 13924.052 13924.052 3897.1775 3897.1775 Loop time of 69.3741 on 1 procs for 1000 steps with 2000 atoms Performance: 1.245 ns/day, 19.271 hours/ns, 14.415 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.136 | 69.136 | 69.136 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071213 | 0.071213 | 0.071213 | 0.0 | 0.10 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.13048 | 0.13048 | 0.13048 | 0.0 | 0.19 Other | | 0.03624 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74009e+06 ave 1.74009e+06 max 1.74009e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740086 Ave neighs/atom = 870.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.376332896755, Press = 0.0515445804032348 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -16502.197 -16502.197 -16572.935 -16572.935 273.76355 273.76355 13924.052 13924.052 3897.1775 3897.1775 86000 -16502.74 -16502.74 -16573.021 -16573.021 271.996 271.996 13927.496 13927.496 -5930.9773 -5930.9773 Loop time of 68.3114 on 1 procs for 1000 steps with 2000 atoms Performance: 1.265 ns/day, 18.975 hours/ns, 14.639 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.973 | 67.973 | 67.973 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11462 | 0.11462 | 0.11462 | 0.0 | 0.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20807 | 0.20807 | 0.20807 | 0.0 | 0.30 Other | | 0.01613 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74004e+06 ave 1.74004e+06 max 1.74004e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740036 Ave neighs/atom = 870.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.368182586176, Press = 1.32387725537583 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -16502.74 -16502.74 -16573.021 -16573.021 271.996 271.996 13927.496 13927.496 -5930.9773 -5930.9773 87000 -16500.214 -16500.214 -16571.246 -16571.246 274.89928 274.89928 13923.252 13923.252 6366.6856 6366.6856 Loop time of 62.7859 on 1 procs for 1000 steps with 2000 atoms Performance: 1.376 ns/day, 17.441 hours/ns, 15.927 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.578 | 62.578 | 62.578 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080506 | 0.080506 | 0.080506 | 0.0 | 0.13 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11101 | 0.11101 | 0.11101 | 0.0 | 0.18 Other | | 0.01622 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73977e+06 ave 1.73977e+06 max 1.73977e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739772 Ave neighs/atom = 869.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.367953061191, Press = 0.658953320497206 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -16500.214 -16500.214 -16571.246 -16571.246 274.89928 274.89928 13923.252 13923.252 6366.6856 6366.6856 88000 -16502.85 -16502.85 -16573.881 -16573.881 274.89607 274.89607 13931.629 13931.629 -17721.74 -17721.74 Loop time of 63.6647 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.685 hours/ns, 15.707 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 | 63.487 | 63.487 | 63.487 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070137 | 0.070137 | 0.070137 | 0.0 | 0.11 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.091117 | 0.091117 | 0.091117 | 0.0 | 0.14 Other | | 0.01617 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74018e+06 ave 1.74018e+06 max 1.74018e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740184 Ave neighs/atom = 870.092 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.344547632633, Press = 0.77350345067903 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -16502.85 -16502.85 -16573.881 -16573.881 274.89607 274.89607 13931.629 13931.629 -17721.74 -17721.74 89000 -16504.701 -16504.701 -16573.623 -16573.623 266.7356 266.7356 13914.604 13914.604 30632.139 30632.139 Loop time of 65.8376 on 1 procs for 1000 steps with 2000 atoms Performance: 1.312 ns/day, 18.288 hours/ns, 15.189 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.599 | 65.599 | 65.599 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11081 | 0.11081 | 0.11081 | 0.0 | 0.17 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.11126 | 0.11126 | 0.11126 | 0.0 | 0.17 Other | | 0.01628 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73971e+06 ave 1.73971e+06 max 1.73971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739714 Ave neighs/atom = 869.857 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.326915387302, Press = 1.92648483495516 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -16504.701 -16504.701 -16573.623 -16573.623 266.7356 266.7356 13914.604 13914.604 30632.139 30632.139 90000 -16500.977 -16500.977 -16572.76 -16572.76 277.80741 277.80741 13929.887 13929.887 -12536.268 -12536.268 Loop time of 62.61 on 1 procs for 1000 steps with 2000 atoms Performance: 1.380 ns/day, 17.392 hours/ns, 15.972 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.332 | 62.332 | 62.332 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090282 | 0.090282 | 0.090282 | 0.0 | 0.14 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13142 | 0.13142 | 0.13142 | 0.0 | 0.21 Other | | 0.05632 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74031e+06 ave 1.74031e+06 max 1.74031e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740314 Ave neighs/atom = 870.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.304598463471, Press = 0.285270593034332 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -16500.977 -16500.977 -16572.76 -16572.76 277.80741 277.80741 13929.887 13929.887 -12536.268 -12536.268 91000 -16498.628 -16498.628 -16572.908 -16572.908 287.47101 287.47101 13922.874 13922.874 7540.1338 7540.1338 Loop time of 63.5457 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.652 hours/ns, 15.737 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.248 | 63.248 | 63.248 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15028 | 0.15028 | 0.15028 | 0.0 | 0.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.11132 | 0.11132 | 0.11132 | 0.0 | 0.18 Other | | 0.03628 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74004e+06 ave 1.74004e+06 max 1.74004e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740044 Ave neighs/atom = 870.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.304720625419, Press = 1.68014516572898 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -16498.628 -16498.628 -16572.908 -16572.908 287.47101 287.47101 13922.874 13922.874 7540.1338 7540.1338 92000 -16503.462 -16503.462 -16573.992 -16573.992 272.96025 272.96025 13927.62 13927.62 -6341.3565 -6341.3565 Loop time of 70.7308 on 1 procs for 1000 steps with 2000 atoms Performance: 1.222 ns/day, 19.647 hours/ns, 14.138 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.472 | 70.472 | 70.472 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090652 | 0.090652 | 0.090652 | 0.0 | 0.13 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15192 | 0.15192 | 0.15192 | 0.0 | 0.21 Other | | 0.01621 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74011e+06 ave 1.74011e+06 max 1.74011e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740108 Ave neighs/atom = 870.054 Neighbor list builds = 0 Dangerous builds = 0 13925.4658742199 LAMMPS calculation completed