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 = 4.0398 4.0398 4.0398 Created orthogonal box = (0 0 0) to (40.398 40.398 40.398) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000383139 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 65929.3958058168 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11381.155 -11381.155 -11553.364 -11553.364 333.15 333.15 65929.396 65929.396 2789.9368 2789.9368 1000 -11195.735 -11195.735 -11375.004 -11375.004 346.80798 346.80798 66996.935 66996.935 -1552.9739 -1552.9739 Loop time of 89.3056 on 1 procs for 1000 steps with 4000 atoms Performance: 0.967 ns/day, 24.807 hours/ns, 11.198 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.573 | 88.573 | 88.573 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2153 | 0.2153 | 0.2153 | 0.0 | 0.24 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.45539 | 0.45539 | 0.45539 | 0.0 | 0.51 Other | | 0.06202 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.712e+06 ave 1.712e+06 max 1.712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1712000 Ave neighs/atom = 428 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) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11195.735 -11195.735 -11375.004 -11375.004 346.80798 346.80798 66996.935 66996.935 -1552.9739 -1552.9739 2000 -11208.061 -11208.061 -11377.748 -11377.748 328.27256 328.27256 66766.469 66766.469 712.45033 712.45033 Loop time of 89.5183 on 1 procs for 1000 steps with 4000 atoms Performance: 0.965 ns/day, 24.866 hours/ns, 11.171 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.796 | 88.796 | 88.796 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1322 | 0.1322 | 0.1322 | 0.0 | 0.15 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.46066 | 0.46066 | 0.46066 | 0.0 | 0.51 Other | | 0.1291 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.57831e+06 ave 1.53e+06 max 1.58623e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586234 Ave neighs/atom = 396.558 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) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11249.774 -11249.774 -11397.842 -11397.842 286.44749 286.44749 66761.951 66761.951 -439.89149 -439.89149 3000 -11247.59 -11247.59 -11396.334 -11396.334 287.75596 287.75596 66755.38 66755.38 -323.14168 -323.14168 Loop time of 89.0877 on 1 procs for 1000 steps with 4000 atoms Performance: 0.970 ns/day, 24.747 hours/ns, 11.225 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.323 | 88.323 | 88.323 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22668 | 0.22668 | 0.22668 | 0.0 | 0.25 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.43589 | 0.43589 | 0.43589 | 0.0 | 0.49 Other | | 0.1025 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58488e+06 ave 1.58488e+06 max 1.58488e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584878 Ave neighs/atom = 396.219 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) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11247.59 -11247.59 -11396.334 -11396.334 287.75596 287.75596 66755.38 66755.38 -323.14168 -323.14168 4000 -11246.081 -11246.081 -11398.572 -11398.572 295.00285 295.00285 66715.162 66715.162 134.69492 134.69492 Loop time of 88.7266 on 1 procs for 1000 steps with 4000 atoms Performance: 0.974 ns/day, 24.646 hours/ns, 11.271 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.102 | 88.102 | 88.102 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14668 | 0.14668 | 0.14668 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43583 | 0.43583 | 0.43583 | 0.0 | 0.49 Other | | 0.04251 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58498e+06 ave 1.58498e+06 max 1.58498e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584982 Ave neighs/atom = 396.245 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) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11246.081 -11246.081 -11398.572 -11398.572 295.00285 295.00285 66715.162 66715.162 134.69492 134.69492 5000 -11248.463 -11248.463 -11398.873 -11398.873 290.97841 290.97841 66658.038 66658.038 703.049 703.049 Loop time oe of 85.5791 on 1 procs for 1000 steps with 4000 atoms Performance: 1.010 ns/day, 23.772 hours/ns, 11.685 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.874 | 84.874 | 84.874 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10649 | 0.10649 | 0.10649 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.51673 | 0.51673 | 0.51673 | 0.0 | 0.60 Other | | 0.08196 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58481e+06 ave 1.58481e+06 max 1.58481e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584814 Ave neighs/atom = 396.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 329.851221398686, Press = -60.638083728728 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11207.663 -11207.663 -11376.809 -11376.809 327.22546 327.22546 66882.544 66882.544 -533.71852 -533.71852 6000 -11202.07 -11202.07 -11375.41 -11375.41 335.33791 335.33791 66738.373 66738.373 1181.4721 1181.4721 Loop time of 83.9408 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.317 hours/ns, 11.913 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.124 | 83.124 | 83.124 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16497 | 0.16497 | 0.16497 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.62989 | 0.62989 | 0.62989 | 0.0 | 0.75 Other | | 0.02202 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58179e+06 ave 1.58179e+06 max 1.58179e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581792 Ave neighs/atom = 395.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.245382174143, Press = -6.69697349024579 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11202.07 -11202.07 -11375.41 -11375.41 335.33791 335.33791 66738.373 66738.373 1181.4721 1181.4721 7000 -11206.717 -11206.717 -11378.16 -11378.16 331.66764 331.66764 66975.114 66975.114 -1583.6236 -1583.6236 Loop time of 83.0777 on 1 procs for 1000 steps with 4000 atoms Performance: 1.040 ns/day, 23.077 hours/ns, 12.037 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.538 | 82.538 | 82.538 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13676 | 0.13676 | 0.13676 | 0.0 | 0.16 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.34085 | 0.34085 | 0.34085 | 0.0 | 0.41 Other | | 0.06238 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58707e+06 ave 1.58707e+06 max 1.58707e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587066 Ave neighs/atom = 396.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.965820861694, Press = -11.5748629806302 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11247.918 -11247.918 -11398.173 -11398.173 290.67883 290.67883 66825.421 66825.421 -1152.7538 -1152.7538 8000 -11245.637 -11245.637 -11395.85 -11395.85 290.5972 290.5972 66788.526 66788.526 -642.33054 -642.33054 Loop time of 81.3292 on 1 procs for 1000 steps with 4000 atoms Performance: 1.062 ns/day, 22.591 hours/ns, 12.296 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 | 80.842 | 80.842 | 80.842 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12615 | 0.12615 | 0.12615 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33889 | 0.33889 | 0.33889 | 0.0 | 0.42 Other | | 0.02211 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58252e+06 ave 1.58252e+06 max 1.58252e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582516 Ave neighs/atom = 395.629 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.031708198959, Press = 7.93994321609427 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11245.637 -11245.637 -11395.85 -11395.85 290.5972 290.5972 66788.526 66788.526 -642.33054 -642.33054 9000 -11247.351 -11247.351 -11398.418 -11398.418 292.24891 292.24891 66710.385 66710.385 151.85733 151.85733 Loop time of 73.5665 on 1 procs for 1000 steps with 4000 atoms Performance: 1.174 ns/day, 20.435 hours/ns, 13.593 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.859 | 72.859 | 72.859 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20633 | 0.20633 | 0.20633 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45927 | 0.45927 | 0.45927 | 0.0 | 0.62 Other | | 0.04222 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58412e+06 ave 1.58412e+06 max 1.58412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584122 Ave neighs/atom = 396.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.094199548898, Press = 5.5625878651561 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11247.351 -11247.351 -11398.418 -11398.418 292.24891 292.24891 66710.385 66710.385 151.85733 151.85733 10000 -11246.97 -11246.97 -11400.61 -11400.61 297.22683 297.22683 66677.333 66677.333 435.93444 435.93444 Loop time of 63.0369 on 1 procs for 1000 steps with 4000 atoms Performance: 1.371 ns/day, 17.510 hours/ns, 15.864 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 | 62.539 | 62.539 | 62.539 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11598 | 0.11598 | 0.11598 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29993 | 0.29993 | 0.29993 | 0.0 | 0.48 Other | | 0.0822 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58636e+06 ave 1.58636e+06 max 1.58636e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586360 Ave neighs/atom = 396.59 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.540761255412, Press = 0.669928616988069 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11246.97 -11246.97 -11400.61 -11400.61 297.22683 297.22683 66677.333 66677.333 435.93444 435.93444 11000 -11245.235 -11245.235 -11398.2 -11398.2 295.92039 295.92039 66724.087 66724.087 23.686391 23.686391 Loop time of 59.7807 on 1 procs for 1000 steps with 4000 atoms Performance: 1.445 ns/day, 16.606 hours/ns, 16.728 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 | 59.312 | 59.312 | 59.312 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08587 | 0.08587 | 0.08587 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34084 | 0.34084 | 0.34084 | 0.0 | 0.57 Other | | 0.0422 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58765e+06 ave 1.58765e+06 max 1.58765e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587648 Ave neighs/atom = 396.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.41750401639, Press = -2.92414852081186 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11245.235 -11245.235 -11398.2 -11398.2 295.92039 295.92039 66724.087 66724.087 23.686391 23.686391 12000 -11248.954 -11248.954 -11401.382 -11401.382 294.88182 294.88182 66807.646 66807.646 -1000.2993 -1000.2993 Loop time of 60.5197 on 1 procs for 1000 steps with 4000 atoms Performance: 1.428 ns/day, 16.811 hours/ns, 16.524 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.075 | 60.075 | 60.075 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10663 | 0.10663 | 0.10663 | 0.0 | 0.18 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.3159 | 0.3159 | 0.3159 | 0.0 | 0.52 Other | | 0.02254 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58581e+06 ave 1.58581e+06 max 1.58581e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585808 Ave neighs/atom = 396.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.098343541171, Press = -0.649407376740506 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11248.954 -11248.954 -11401.382 -11401.382 294.88182 294.88182 66807.646 66807.646 -1000.2993 -1000.2993 13000 -11249.15 -11249.15 -11400.448 -11400.448 292.69673 292.69673 66788.25 66788.25 -781.32432 -781.32432 Loop time of 63.9961 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.777 hours/ns, 15.626 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 | 63.319 | 63.319 | 63.319 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24624 | 0.24624 | 0.24624 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40887 | 0.40887 | 0.40887 | 0.0 | 0.64 Other | | 0.02217 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58225e+06 ave 1.58225e+06 max 1.58225e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582246 Ave neighs/atom = 395.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.150361021891, Press = 5.52412314207522 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11249.15 -11249.15 -11400.448 -11400.448 292.69673 292.69673 66788.25 66788.25 -781.32432 -781.32432 14000 -11244.477 -11244.477 -11399.462 -11399.462 299.82895 299.82895 66591.946 66591.946 1495.6029 1495.6029 Loop time of 65.0037 on 1 procs for 1000 steps with 4000 atoms Performance: 1.329 ns/day, 18.057 hours/ns, 15.384 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 | 64.515 | 64.515 | 64.515 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16664 | 0.16664 | 0.16664 | 0.0 | 0.26 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2797 | 0.2797 | 0.2797 | 0.0 | 0.43 Other | | 0.04232 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58355e+06 ave 1.58355e+06 max 1.58355e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors =1584336 Ave neighs/atom = 396.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.589307598969, Press = 0.108924278860723 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11224.584 -11224.584 -11388.996 -11388.996 318.06615 318.06615 66712.858 66712.858 741.00283 741.00283 15000 -11223.946 -11223.946 -11386.2 -11386.2 313.89116 313.89116 66881.666 66881.666 -1049.7167 -1049.7167 Loop time of 65.5807 on 1 procs for 1000 steps with 4000 atoms Performance: 1.317 ns/day, 18.217 hours/ns, 15.248 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 | 65.063 | 65.063 | 65.063 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1959 | 0.1959 | 0.1959 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27934 | 0.27934 | 0.27934 | 0.0 | 0.43 Other | | 0.04214 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58697e+06 ave 1.58697e+06 max 1.58697e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586974 Ave neighs/atom = 396.743 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.484601914999, Press = 1.1874417543283 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11223.946 -11223.946 -11386.2 -11386.2 313.89116 313.89116 66881.666 66881.666 -1049.7167 -1049.7167 16000 -11225.372 -11225.372 -11388.567 -11388.567 315.71184 315.71184 66740.935 66740.935 427.2968 427.2968 Loop time of 71.0343 on 1 procs for 1000 steps with 4000 atoms Performance: 1.216 ns/day, 19.732 hours/ns, 14.078 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.565 | 70.565 | 70.565 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10701 | 0.10701 | 0.10701 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31017 | 0.31017 | 0.31017 | 0.0 | 0.44 Other | | 0.05255 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5814e+06 ave 1.5814e+06 max 1.5814e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581396 Ave neighs/atom = 395.349 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.460982010328, Press = 4.72156673405085 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11225.372 -11225.372 -11388.567 -11388.567 315.71184 315.71184 66740.935 66740.935 427.2968 427.2968 17000 -11229.625 -11229.625 -11390.241 -11390.241 310.72211 310.72211 66744.211 66744.211 261.56778 261.56778 Loop time of 69.5577 on 1 procs for 1000 steps with 4000 atoms Performance: 1.242 ns/day, 19.322 hours/ns, 14.377 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 | 68.939 | 68.939 | 68.939 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1367 | 0.1367 | 0.1367 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43936 | 0.43936 | 0.43936 | 0.0 | 0.63 Other | | 0.04243 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58593e+06 ave 1.58593e+06 max 1.58593e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585934 Ave neighs/atom = 396.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.455818888411, Press = 0.110287446005146 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11229.625 -11229.625 -11390.241 -11390.241 310.72211 310.72211 66744.211 66744.211 261.56778 261.56778 18000 -11220.071 -11220.071 -11385.557 -11385.557 320.14363 320.14363 66821.754 66821.754 -294.2588 -294.2588 Loop time of 67.7111 on 1 procs for 1000 steps with 4000 atoms Performance: 1.276 ns/day, 18.809 hours/ns, 14.769 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.219 | 67.219 | 67.219 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10715 | 0.10715 | 0.10715 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32179 | 0.32179 | 0.32179 | 0.0 | 0.48 Other | | 0.06265 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58581e+06 ave 1.58581e+06 max 1.58581e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585808 Ave neighs/atom = 396.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.461682614853, Press = 2.15283791308405 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11220.071 -11220.071 -11385.557 -11385.557 320.14363 320.14363 66821.754 66821.754 -294.2588 -294.2588 19000 -11227.683 -11227.683 -11389.814 -11389.814 313.65331 313.65331 66751.381 66751.381 234.92726 234.92726 Loop time of 69.6363 on 1 procs for 1000 steps with 4000 atoms Performance: 1.241 ns/day, 19.343 hours/ns, 14.360 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.026 | 69.026 | 69.026 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1476 | 0.1476 | 0.1476 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4202 | 0.4202 | 0.4202 | 0.0 | 0.60 Other | | 0.04271 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58312e+06 ave 1.58312e+06 max 1.58312e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583124 Ave neighs/atom = 395.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.548371154478, Press = 1.7468395855183 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11227.683 -11227.683 -11389.814 -11389.814 313.65331 313.65331 66751.381 66751.381 234.92726 234.92726 20000 -11222.939 -11222.939 -11385.95 -11385.95 315.35462 315.35462 66790.001 66790.001 -34.307605 -34.307605 Loop time of 67.0277 on 1 procs for 1000 steps with 4000 atoms Performance: 1.289 ns/day, 18.619 hours/ns, 14.919 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.449 | 66.449 | 66.449 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17684 | 0.17684 | 0.17684 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35975 | 0.35975 | 0.35975 | 0.0 | 0.54 Other | | 0.04248 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58585e+06 ave 1.58585e+06 max 1.58585e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585852 Ave neighs/atom = 396.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.606980954271, Press = 0.46792412641197 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11222.939 -11222.939 -11385.95 -11385.95 315.35462 315.35462 66790.001 66790.001 -34.307605 -34.307605 21000 -11227.177 -11227.177 -11386.827 -11386.827 308.85475 308.85475 66830.799 66830.799 -557.88607 -557.88607 Loop time of 69.4126 on 1 procs for 1000 steps with 4000 atoms Performance: 1.245 ns/day, 19.281 hours/ns, 14.407 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.826 | 68.826 | 68.826 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10733 | 0.10733 | 0.10733 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41664 | 0.41664 | 0.41664 | 0.0 | 0.60 Other | | 0.0629 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58493e+06 ave 1.58493e+06 max 1.58493e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584930 Ave neighs/atom = 396.233 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.668852220754, Press = 2.72436161573702 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11227.177 -11227.177 -11386.827 -11386.827 308.85475 308.85475 66830.799 66830.799 -557.88607 -557.88607 22000 -11225.832 -11225.832 -11386.507 -11386.507 310.83586 310.83586 66664.097 66664.097 1301.2873 1301.2873 Loop time of 66.2186 on 1 procs for 1000 steps with 4000 atoms Performance: 1.305 ns/day, 18.394 hours/ns, 15.101 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 | 65.747 | 65.747 | 65.747 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14761 | 0.14761 | 0.14761 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2611 | 0.2611 | 0.2611 | 0.0 | 0.39 Other | | 0.06309 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58322e+06 ave 1.58322e+06 max 1.58322e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583216 Ave neighs/atom = 395.804 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.635794095235, Press = 1.14535041476656 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11225.832 -11225.832 -11386.507 -11386.507 310.83586 310.83586 66664.097 66664.097 1301.2873 1301.2873 23000 -11222.122 -11222.122 -11385.889 -11385.889 316.81907 316.81907 66860.538 66860.538 -754.66893 -754.66893 Loop time of 65.757 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.266 hours/ns, 15.208 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 | 65.206 | 65.206 | 65.206 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18762 | 0.18762 | 0.18762 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32088 | 0.32088 | 0.32088 | 0.0 | 0.49 Other | | 0.04258 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58945e+06 ave 1.58945e+06 max 1.58945e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589450 Ave neighs/atom = 397.363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.636881558861, Press = -0.414136344252451 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11222.122 -11222.122 -11385.889 -11385.889 316.81907 316.81907 66860.538 66860.538 -754.66893 -754.66893 24000 -11227.295 -11227.295 -11387.839 -11387.839 310.58223 310.58223 66778.701 66778.701 0.60619672 0.60619672 Loop time of 65.6603 on 1 procs for 1000 steps with 4000 atoms Performance: 1.316 ns/day, 18.239 hours/ns, 15.230 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 | 65.16 | 65.16 | 65.16 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16747 | 0.16747 | 0.16747 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29016 | 0.29016 | 0.29016 | 0.0 | 0.44 Other | | 0.04235 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58211e+06 ave 1.58211e+06 max 1.58211e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582106 Ave neighs/atom = 395.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.667846968824, Press = 2.26872377552047 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11227.295 -11227.295 -11387.839 -11387.839 310.58223 310.58223 66778.701 66778.701 0.60619672 0.60619672 25000 -11224.443 -11224.443 -11384.802 -11384.802 310.22463 310.22463 66762.889 66762.889 271.40244 271.40244 Loop time of 59.7672 on 1 procs for 1000 steps with 4000 atoms Performance: 1.446 ns/day, 16.602 hours/ns, 16.732 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 | 59.279 | 59.279 | 59.279 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12733 | 0.12733 | 0.12733 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33818 | 0.33818 | 0.33818 | 0.0 | 0.57 Other | | 0.02255 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58464e+06 ave 1.58464e+06 max 1.58464e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584638 Ave neighs/atom = 396.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.735645020959, Press = 0.547358801185162 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11224.443 -11224.443 -11384.802 -11384.802 310.22463 310.22463 66762.889 66762.889 271.40244 271.40244 26000 -11223.699 -11223.699 -11385.233 -11385.233 312.4979 312.4979 66787.466 66787.466 6.322175 6.322175 Loop time of 75.5255 on 1 procs for 1000 steps with 4000 atoms Performance: 1.144 ns/day, 20.979 hours/ns, 13.241 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.972 | 74.972 | 74.972 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16819 | 0.16819 | 0.16819 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32252 | 0.32252 | 0.32252 | 0.0 | 0.43 Other | | 0.06314 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58594e+06 ave 1.58594e+06 max 1.58594e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585936 Ave neighs/atom = 396.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.712356956464, Press = 1.04131519450275 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11223.699 -11223.699 -11385.233 -11385.233 312.4979 312.4979 66787.466 66787.466 6.322175 6.322175 27000 -11227.236 -11227.236 -11392.815 -11392.815 320.32229 320.32229 66778.068 66778.068 -143.99732 -143.99732 Loop time of 81.933 on 1 procs for 1000 steps with 4000 atoms Performance: 1.055 ns/day, 22.759 hours/ns, 12.205 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.292 | 81.292 | 81.292 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12948 | 0.12948 | 0.12948 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4112 | 0.4112 | 0.4112 | 0.0 | 0.50 Other | | 0.1001 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58557e+06 ave 1.58557e+06 max 1.58557e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585570 Ave neighs/atom = 396.392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.718615537674, Press = 0.709297209592167 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11227.236 -11227.236 -11392.815 -11392.815 320.32229 320.32229 66778.068 66778.068 -143.99732 -143.99732 28000 -11224.091 -11224.091 -11386.883 -11386.883 314.93358 314.93358 66817.158 66817.158 -353.4855 -353.4855 Loop time of 82.0742 on 1 procs for 1000 steps with 4000 atoms Performance: 1.053 ns/day, 22.798 hours/ns, 12.184 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.332 | 81.332 | 81.332 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2178 | 0.2178 | 0.2178 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46132 | 0.46132 | 0.46132 | 0.0 | 0.56 Other | | 0.06288 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58482e+06 ave 1.58482e+06 max 1.58482e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584816 Ave neighs/atom = 396.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.608428760358, Press = 0.654629351851299 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11224.091 -11224.091 -11386.883 -11386.883 314.93358 314.93358 66817.158 66817.158 -353.4855 -353.4855 29000 -11227.556 -11227.556 -11386.905 -11386.905 308.27033 308.27033 66744.224 66744.224 386.31128 386.31128 Loop time of 81.0111 on 1 procs for 1000 steps with 4000 atoms Performance: 1.067 ns/day, 22.503 hours/ns, 12.344 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.334 | 80.334 | 80.334 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23297 | 0.23297 | 0.23297 | 0.0 | 0.29 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.38138 | 0.38138 | 0.38138 | 0.0 | 0.47 Other | | 0.06275 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58399e+06 ave 1.58399e+06 max 1.58399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583986 Ave neighs/atom = 395.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.591023847631, Press = 1.86569329888987 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11227.556 -11227.556 -11386.905 -11386.905 308.27033 308.27033 66744.224 66744.224 386.31128 386.31128 30000 -11227.229 -11227.229 -11390.243 -11390.243 315.36094 315.36094 66734.589 66734.589 407.86654 407.86654 Loop time of 82.669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.045 ns/day, 22.964 hours/ns, 12.096 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.818 | 81.818 | 81.818 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20846 | 0.20846 | 0.20846 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.5801 | 0.5801 | 0.5801 | 0.0 | 0.70 Other | | 0.06276 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58588e+06 ave 1.58588e+06 max 1.58588e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585882 Ave neighs/atom = 396.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.559973816702, Press = -0.306141585911002 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11227.229 -11227.229 -11390.243 -11390.243 315.36094 315.36094 66734.589 66734.589 407.86654 407.86654 31000 -11228.76 -11228.76 -11387.296 -11387.296 306.69815 306.69815 66880.185 66880.185 -1118.9619 -1118.9619 Loop time of 81.6811 on 1 procs for 1000 steps with 4000 atoms Performance: 1.058 ns/day, 22.689 hours/ns, 12.243 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.027 | 81.027 | 81.027 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22882 | 0.22882 | 0.22882 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36274 | 0.36274 | 0.36274 | 0.0 | 0.44 Other | | 0.06254 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58635e+06 ave 1.58635e+06 max 1.58635e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586352 Ave neighs/atom = 396.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.551803095864, Press = 0.77923138117612 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11228.76 -11228.76 -11387.296 -11387.296 306.69815 306.69815 66880.185 66880.185 -1118.9619 -1118.9619 32000 -11221.259 -11221.259 -11384.41 -11384.41 315.62528 315.62528 66704.26 66704.26 986.40938 986.40938 Loop time of 82.7516 on 1 procs for 1000 steps with 4000 atoms Performance: 1.044 ns/day, 22.987 hours/ns, 12.084 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.915 | 81.915 | 81.915 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18822 | 0.18822 | 0.18822 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.54558 | 0.54558 | 0.54558 | 0.0 | 0.66 Other | | 0.1028 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58186e+06 ave 1.58186e+06 max 1.58186e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581856 Ave neighs/atom = 395.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.553610841668, Press = 1.82367506743475 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11221.259 -11221.259 -11384.41 -11384.41 315.62528 315.62528 66704.26 66704.26 986.40938 986.40938 33000 -11227.517 -11227.517 -11387.772 -11387.772 310.02367 310.02367 66773.23 66773.23 60.142123 60.142123 Loop time of 82.3217 on 1 procs for 1000 steps with 4000 atoms Performance: 1.050 ns/day, 22.867 hours/ns, 12.147 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.519 | 81.519 | 81.519 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21781 | 0.21781 | 0.21781 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.5021 | 0.5021 | 0.5021 | 0.0 | 0.61 Other | | 0.0828 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58804e+06 ave 1.58804e+06 max 1.58804e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588036 Ave neighs/atom = 397.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.596586090298, Press = -0.383500289629434 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11227.517 -11227.517 -11387.772 -11387.772 310.02367 310.02367 66773.23 66773.23 60.142123 60.142123 34000 -11218.511 -11218.511 -11383.342 -11383.342 318.87678 318.87678 66839.659 66839.659 -430.71047 -430.71047 Loop time of 83.7681 on 1 procs for 1000 steps with 4000 atoms Performance: 1.031 ns/day, 23.269 hours/ns, 11.938 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.093 | 83.093 | 83.093 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20844 | 0.20844 | 0.20844 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36295 | 0.36295 | 0.36295 | 0.0 | 0.43 Other | | 0.1032 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58487e+06 ave 1.58487e+06 max 1.58487e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584870 Ave neighs/atom = 396.217 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.640584371711, Press = 0.90101158253827 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11218.511 -11218.511 -11383.342 -11383.342 318.87678 318.87678 66839.659 66839.659 -430.71047 -430.71047 35000 -11228.696 -11228.696 -11387.547 -11387.547 307.30947 307.30947 66735.294 66735.294 464.57379 464.57379 Loop time of 86.694 on 1 procs for 1000 steps with 4000 atoms Performance: 0.997 ns/day, 24.082 hours/ns, 11.535 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.769 | 85.769 | 85.769 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23025 | 0.23025 | 0.23025 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.67181 | 0.67181 | 0.67181 | 0.0 | 0.77 Other | | 0.02292 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58303e+06 ave 1.58303e+06 max 1.58303e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583028 Ave neighs/atom = 395.757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.653646483412, Press = 0.768360193141885 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11228.696 -11228.696 -11387.547 -11387.547 307.30947 307.30947 66735.294 66735.294 464.57379 464.57379 36000 -11227.01 -11227.01 -11386.219 -11386.219 307.99931 307.99931 66786.913 66786.913 -67.779069 -67.779069 Loop time of 87.9889 on 1 procs for 1000 steps with 4000 atoms Performance: 0.982 ns/day, 24.441 hours/ns, 11.365 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.355 | 87.355 | 87.355 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14795 | 0.14795 | 0.14795 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40362 | 0.40362 | 0.40362 | 0.0 | 0.46 Other | | 0.08279 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5863e+06 ave 1.5863e+06 max 1.5863e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586298 Ave neighs/atom = 396.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.661082318818, Press = 0.291362919260813 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11227.01 -11227.01 -11386.219 -11386.219 307.99931 307.99931 66786.913 66786.913 -67.779069 -67.779069 37000 -11225.403 -11225.403 -11387.361 -11387.361 313.31973 313.31973 66791.285 66791.285 -88.317631 -88.317631 Loop time of 86.9596 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.155 hours/ns, 11.500 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.265 | 86.265 | 86.265 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18969 | 0.18969 | 0.18969 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4621 | 0.4621 | 0.4621 | 0.0 | 0.53 Other | | 0.04279 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58496e+06 ave 1.58496e+06 max 1.58496e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584962 Ave neighs/atom = 396.24 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.617136067339, Press = 0.717071417268389 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11225.403 -11225.403 -11387.361 -11387.361 313.31973 313.31973 66791.285 66791.285 -88.317631 -88.317631 38000 -11230.789 -11230.789 -11391.442 -11391.442 310.79228 310.79228 66753.361 66753.361 141.65917 141.65917 Loop time of 83.3182 on 1 procs for 1000 steps with 4000 atoms Performance: 1.037 ns/day, 23.144 hours/ns, 12.002 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 | 82.613 | 82.613 | 82.613 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24834 | 0.24834 | 0.24834 | 0.0 | 0.30 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.43395 | 0.43395 | 0.43395 | 0.0 | 0.52 Other | | 0.02323 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58479e+06 ave 1.58479e+06 max 1.58479e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584786 Ave neighs/atom = 396.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.587511612929, Press = 0.373346911572165 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11230.789 -11230.789 -11391.442 -11391.442 310.79228 310.79228 66753.361 66753.361 141.65917 141.65917 39000 -11226.014 -11226.014 -11386.711 -11386.711 310.87943 310.87943 66794.059 66794.059 -131.71476 -131.71476 Loop time of 83.0157 on 1 procs for 1000 steps with 4000 atoms Performance: 1.041 ns/day, 23.060 hours/ns, 12.046 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.454 | 82.454 | 82.454 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2078 | 0.2078 | 0.2078 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33088 | 0.33088 | 0.33088 | 0.0 | 0.40 Other | | 0.02264 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58565e+06 ave 1.58565e+06 max 1.58565e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585648 Ave neighs/atom = 396.412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.503409125439, Press = 0.233545839139203 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11226.014 -11226.014 -11386.711 -11386.711 310.87943 310.87943 66794.059 66794.059 -131.71476 -131.71476 40000 -11228.767 -11228.767 -11387.131 -11387.131 306.36597 306.36597 66769.757 66769.757 65.905924 65.905924 Loop time of 83.5986 on 1 procs for 1000 steps with 4000 atoms Performance: 1.034 ns/day, 23.222 hours/ns, 11.962 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.875 | 82.875 | 82.875 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20921 | 0.20921 | 0.20921 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43174 | 0.43174 | 0.43174 | 0.0 | 0.52 Other | | 0.0829 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58492e+06 ave 1.58492e+06 max 1.58492e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584920 Ave neighs/atom = 396.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.500738816727, Press = 0.853258931824234 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11228.767 -11228.767 -11387.131 -11387.131 306.36597 306.36597 66769.757 66769.757 65.905924 65.905924 41000 -11224.401 -11224.401 -11386.327 -11386.327 313.25745 313.25745 66717.509 66717.509 756.45707 756.45707 Loop time of 83.2427 on 1 procs for 1000 steps with 4000 atoms Performance: 1.038 ns/day, 23.123 hours/ns, 12.013 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.47 | 82.47 | 82.47 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30807 | 0.30807 | 0.30807 | 0.0 | 0.37 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.38175 | 0.38175 | 0.38175 | 0.0 | 0.46 Other | | 0.08306 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58575e+06 ave 1.58575e+06 max 1.58575e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585754 Ave neighs/atom = 396.438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.473235052685, Press = -0.260038811040509 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11224.401 -11224.401 -11386.327 -11386.327 313.25745 313.25745 66717.509 66717.509 756.45707 756.45707 42000 -11224.497 -11224.497 -11386.978 -11386.978 314.32989 314.32989 66908.791 66908.791 -1391.4113 -1391.4113 Loop time of 82.9321 on 1 procs for 1000 steps with 4000 atoms Performance: 1.042 ns/day, 23.037 hours/ns, 12.058 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.248 | 82.248 | 82.248 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21816 | 0.21816 | 0.21816 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39262 | 0.39262 | 0.39262 | 0.0 | 0.47 Other | | 0.07281 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58719e+06 ave 1.58719e+06 max 1.58719e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587192 Ave neighs/atom = 396.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.418165058642, Press = 0.292503030693392 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11224.497 -11224.497 -11386.978 -11386.978 314.32989 314.32989 66908.791 66908.791 -1391.4113 -1391.4113 43000 -11227.697 -11227.697 -11391.239 -11391.239 316.38353 316.38353 66716.72 66716.72 575.62056 575.62056 Loop time of 85.0546 on 1 procs for 1000 steps with 4000 atoms Performance: 1.016 ns/day, 23.626 hours/ns, 11.757 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.377 | 84.377 | 84.377 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16688 | 0.16688 | 0.16688 | 0.0 | 0.20 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.45788 | 0.45788 | 0.45788 | 0.0 | 0.54 Other | | 0.05317 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58067e+06 ave 1.58067e+06 max 1.58067e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580668 Ave neighs/atom = 395.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.419009587141, Press = 1.22958664205109 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11227.697 -11227.697 -11391.239 -11391.239 316.38353 316.38353 66716.72 66716.72 575.62056 575.62056 44000 -11223.441 -11223.441 -11387.441 -11387.441 317.26988 317.26988 66769.406 66769.406 158.25929 158.25929 Loop time of 81.5791 on 1 procs for 1000 steps with 4000 atoms Performance: 1.059 ns/day, 22.661 hours/ns, 12.258 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.84 | 80.84 | 80.84 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14875 | 0.14875 | 0.14875 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.56801 | 0.56801 | 0.56801 | 0.0 | 0.70 Other | | 0.02277 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58689e+06 ave 1.58689e+06 max 1.58689e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586890 Ave neighs/atom = 396.723 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.471618622899, Press = -0.0516168582268871 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11223.441 -11223.441 -11387.441 -11387.441 317.26988 317.26988 66769.406 66769.406 158.25929 158.25929 45000 -11225.25 -11225.25 -11385.697 -11385.697 310.39636 310.39636 66804.738 66804.738 -199.36488 -199.36488 Loop time of 80.6926 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.415 hours/ns, 12.393 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.037 | 80.037 | 80.037 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14902 | 0.14902 | 0.14902 | 0.0 | 0.18 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.38194 | 0.38194 | 0.38194 | 0.0 | 0.47 Other | | 0.1241 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58573e+06 ave 1.58573e+06 max 1.58573e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585730 Ave neighs/atom = 396.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.475746575016, Press = 0.500270224383504 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11225.25 -11225.25 -11385.697 -11385.697 310.39636 310.39636 66804.738 66804.738 -199.36488 -199.36488 46000 -11225.783 -11225.783 -11387.64 -11387.64 313.12383 313.12383 66753.131 66753.131 272.2922 272.2922 Loop time of 81.6791 on 1 procs for 1000 steps with 4000 atoms Performance: 1.058 ns/day, 22.689 hours/ns, 12.243 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.027 | 81.027 | 81.027 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20815 | 0.20815 | 0.20815 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38093 | 0.38093 | 0.38093 | 0.0 | 0.47 Other | | 0.06276 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58432e+06 ave 1.58432e+06 max 1.58432e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584324 Ave neighs/atom = 396.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.526881530499, Press = 0.328895269180172 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11225.783 -11225.783 -11387.64 -11387.64 313.12383 313.12383 66753.131 66753.131 272.2922 272.2922 47000 -11223.317 -11223.317 -11389.419 -11389.419 321.33578 321.33578 66809.984 66809.984 -333.90331 -333.90331 Loop time of 79.7438 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.151 hours/ns, 12.540 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.083 | 79.083 | 79.083 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27821 | 0.27821 | 0.27821 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35027 | 0.35027 | 0.35027 | 0.0 | 0.44 Other | | 0.0327 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58603e+06 ave 1.58603e+06 max 1.58603e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586032 Ave neighs/atom = 396.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.513009102173, Press = 0.185751992789653 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11223.317 -11223.317 -11389.419 -11389.419 321.33578 321.33578 66809.984 66809.984 -333.90331 -333.90331 48000 -11225.144 -11225.144 -11387.091 -11387.091 313.29659 313.29659 66770.297 66770.297 155.66527 155.66527 Loop time of 80.0163 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.227 hours/ns, 12.497 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.244 | 79.244 | 79.244 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21847 | 0.21847 | 0.21847 | 0.0 | 0.27 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.49163 | 0.49163 | 0.49163 | 0.0 | 0.61 Other | | 0.06258 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58404e+06 ave 1.58404e+06 max 1.58404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584036 Ave neighs/atom = 396.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.479258437961, Press = 0.545957639510939 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11225.144 -11225.144 -11387.091 -11387.091 313.29659 313.29659 66770.297 66770.297 155.66527 155.66527 49000 -11229.594 -11229.594 -11389.722 -11389.722 309.78014 309.78014 66738.541 66738.541 364.97604 364.97604 Loop time of 82.1107 on 1 procs for 1000 steps with 4000 atoms Performance: 1.052 ns/day, 22.809 hours/ns, 12.179 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.324 | 81.324 | 81.324 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19866 | 0.19866 | 0.19866 | 0.0 | 0.24 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.50465 | 0.50465 | 0.50465 | 0.0 | 0.61 Other | | 0.08302 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58522e+06 ave 1.58522e+06 max 1.58522e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585222 Ave neighs/atom = 396.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.41938776888, Press = -0.0158168788725096 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -11229.594 -11229.594 -11389.722 -11389.722 309.78014 309.78014 66738.541 66738.541 364.97604 364.97604 50000 -11227.784 -11227.784 -11389.014 -11389.014 311.91081 311.91081 66881.67 66881.67 -1178.3398 -1178.3398 Loop time of 78.1704 on 1 procs for 1000 steps with 4000 atoms Performance: 1.105 ns/day, 21.714 hours/ns, 12.793 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.539 | 77.539 | 77.539 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12792 | 0.12792 | 0.12792 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46077 | 0.46077 | 0.46077 | 0.0 | 0.59 Other | | 0.04306 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58605e+06 ave 1.58605e+06 max 1.58605e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586050 Ave neighs/atom = 396.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.406310230823, Press = 0.117736842328083 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -11227.784 -11227.784 -11389.014 -11389.014 311.91081 311.91081 66881.67 66881.67 -1178.3398 -1178.3398 51000 -11220.542 -11220.542 -11384.07 -11384.07 316.35542 316.35542 66733.001 66733.001 664.49595 664.49595 Loop time of 78.3735 on 1 procs for 1000 steps with 4000 atoms Performance: 1.102 ns/day, 21.770 hours/ns, 12.759 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.795 | 77.795 | 77.795 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12811 | 0.12811 | 0.12811 | 0.0 | 0.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.41754 | 0.41754 | 0.41754 | 0.0 | 0.53 Other | | 0.03266 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58128e+06 ave 1.58128e+06 max 1.58128e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581282 Ave neighs/atom = 395.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.431342909435, Press = 0.984889131039955 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -11220.542 -11220.542 -11384.07 -11384.07 316.35542 316.35542 66733.001 66733.001 664.49595 664.49595 52000 -11226.73 -11226.73 -11386.938 -11386.938 309.93353 309.93353 66747.593 66747.593 347.72693 347.72693 Loop time of 77.947 on 1 procs for 1000 steps with 4000 atoms Performance: 1.108 ns/day, 21.652 hours/ns, 12.829 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.439 | 77.439 | 77.439 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10809 | 0.10809 | 0.10809 | 0.0 | 0.14 Output | 0.020094 | 0.020094 | 0.020094 | 0.0 | 0.03 Modify | 0.33679 | 0.33679 | 0.33679 | 0.0 | 0.43 Other | | 0.0427 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58691e+06 ave 1.58691e+06 max 1.58691e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586912 Ave neighs/atom = 396.728 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.443622125809, Press = -0.40502756255398 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -11226.73 -11226.73 -11386.938 -11386.938 309.93353 309.93353 66747.593 66747.593 347.72693 347.72693 53000 -11222.885 -11222.885 -11386.164 -11386.164 315.87483 315.87483 66853.249 66853.249 -711.54044 -711.54044 Loop time of 77.0198 on 1 procs for 1000 steps with 4000 atoms Performance: 1.122 ns/day, 21.394 hours/ns, 12.984 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.296 | 76.296 | 76.296 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22878 | 0.22878 | 0.22878 | 0.0 | 0.30 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.47258 | 0.47258 | 0.47258 | 0.0 | 0.61 Other | | 0.02275 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58648e+06 ave 1.58648e+06 max 1.58648e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586476 Ave neighs/atom = 396.619 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.483401637936, Press = 0.383452440092661 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -11222.885 -11222.885 -11386.164 -11386.164 315.87483 315.87483 66853.249 66853.249 -711.54044 -711.54044 54000 -11225.435 -11225.435 -11386.338 -11386.338 311.27776 311.27776 66756.248 66756.248 300.67779 300.67779 Loop time of 77.2397 on 1 procs for 1000 steps with 4000 atoms Performance: 1.119 ns/day, 21.455 hours/ns, 12.947 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.494 | 76.494 | 76.494 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18935 | 0.18935 | 0.18935 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.51355 | 0.51355 | 0.51355 | 0.0 | 0.66 Other | | 0.04287 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58223e+06 ave 1.58223e+06 max 1.58223e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582232 Ave neighs/atom = 395.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.454041229087, Press = 0.389805927377645 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -11225.435 -11225.435 -11386.338 -11386.338 311.27776 311.27776 66756.248 66756.248 300.67779 300.67779 55000 -11233.17 -11233.17 -11391.135 -11391.135 305.59304 305.59304 66758.595 66758.595 22.529075 22.529075 Loop time of 74.7446 on 1 procs for 1000 steps with 4000 atoms Performance: 1.156 ns/day, 20.762 hours/ns, 13.379 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.22 | 74.22 | 74.22 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10837 | 0.10837 | 0.10837 | 0.0 | 0.14 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.37269 | 0.37269 | 0.37269 | 0.0 | 0.50 Other | | 0.04301 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58611e+06 ave 1.58611e+06 max 1.58611e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586110 Ave neighs/atom = 396.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.420647797325, Press = -0.00824183302782421 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -11233.17 -11233.17 -11391.135 -11391.135 305.59304 305.59304 66758.595 66758.595 22.529075 22.529075 56000 -11222.937 -11222.937 -11386.034 -11386.034 315.52256 315.52256 66816.968 66816.968 -317.0518 -317.0518 Loop time of 74.8196 on 1 procs for 1000 steps with 4000 atoms Performance: 1.155 ns/day, 20.783 hours/ns, 13.365 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.053 | 74.053 | 74.053 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22932 | 0.22932 | 0.22932 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4917 | 0.4917 | 0.4917 | 0.0 | 0.66 Other | | 0.04574 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58559e+06 ave 1.58559e+06 max 1.58559e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585586 Ave neighs/atom = 396.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.386831198048, Press = 0.416856496382161 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -11222.937 -11222.937 -11386.034 -11386.034 315.52256 315.52256 66816.968 66816.968 -317.0518 -317.0518 57000 -11227.004 -11227.004 -11388.702 -11388.702 312.81433 312.81433 66678.21 66678.21 1057.4187 1057.4187 Loop time of 74.5726 on 1 procs for 1000 steps with 4000 atoms Performance: 1.159 ns/day, 20.715 hours/ns, 13.410 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.898 | 73.898 | 73.898 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20867 | 0.20867 | 0.20867 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42251 | 0.42251 | 0.42251 | 0.0 | 0.57 Other | | 0.04293 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58365e+06 ave 1.58365e+06 max 1.58365e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583648 Ave neighs/atom = 395.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.388213532529, Press = 0.248115879637566 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -11227.004 -11227.004 -11388.702 -11388.702 312.81433 312.81433 66678.21 66678.21 1057.4187 1057.4187 58000 -11226.203 -11226.203 -11388.362 -11388.362 313.70905 313.70905 66870.555 66870.555 -1028.7535 -1028.7535 Loop time of 75.7014 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.028 hours/ns, 13.210 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.126 | 75.126 | 75.126 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15039 | 0.15039 | 0.15039 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36186 | 0.36186 | 0.36186 | 0.0 | 0.48 Other | | 0.06277 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58854e+06 ave 1.58854e+06 max 1.58854e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588538 Ave neighs/atom = 397.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.416508018367, Press = -0.423293795657857 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -11226.203 -11226.203 -11388.362 -11388.362 313.70905 313.70905 66870.555 66870.555 -1028.7535 -1028.7535 59000 -11222.6 -11222.6 -11386.141 -11386.141 316.38073 316.38073 66788.838 66788.838 -23.48026 -23.48026 Loop time of 75.783 on 1 procs for 1000 steps with 4000 atoms Performance: 1.140 ns/day, 21.051 hours/ns, 13.196 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.07 | 75.07 | 75.07 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24866 | 0.24866 | 0.24866 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36171 | 0.36171 | 0.36171 | 0.0 | 0.48 Other | | 0.1028 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58158e+06 ave 1.58158e+06 max 1.58158e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581578 Ave neighs/atom = 395.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.430824254437, Press = 0.898926308470448 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -11222.6 -11222.6 -11386.141 -11386.141 316.38073 316.38073 66788.838 66788.838 -23.48026 -23.48026 60000 -11228.585 -11228.585 -11389.426 -11389.426 311.1577 311.1577 66715.197 66715.197 611.13691 611.13691 Loop time of 74.8367 on 1 procs for 1000 steps with 4000 atoms Performance: 1.155 ns/day, 20.788 hours/ns, 13.362 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.181 | 74.181 | 74.181 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13895 | 0.13895 | 0.13895 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.47371 | 0.47371 | 0.47371 | 0.0 | 0.63 Other | | 0.04336 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5846e+06 ave 1.5846e+06 max 1.5846e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584596 Ave neighs/atom = 396.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.431366885682, Press = -0.0144301311358628 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -11228.585 -11228.585 -11389.426 -11389.426 311.1577 311.1577 66715.197 66715.197 611.13691 611.13691 61000 -11223.97 -11223.97 -11386.738 -11386.738 314.88561 314.88561 66819.344 66819.344 -384.67566 -384.67566 Loop time of 73.9497 on 1 procs for 1000 steps with 4000 atoms Performance: 1.168 ns/day, 20.542 hours/ns, 13.523 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.484 | 73.484 | 73.484 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10853 | 0.10853 | 0.10853 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26445 | 0.26445 | 0.26445 | 0.0 | 0.36 Other | | 0.09271 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58738e+06 ave 1.58738e+06 max 1.58738e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587378 Ave neighs/atom = 396.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.430468751097, Press = 0.140355241830293 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -11223.97 -11223.97 -11386.738 -11386.738 314.88561 314.88561 66819.344 66819.344 -384.67566 -384.67566 62000 -11228.407 -11228.407 -11390.354 -11390.354 313.29723 313.29723 66761.565 66761.565 67.573739 67.573739 Loop time of 75.9833 on 1 procs for 1000 steps with 4000 atoms Performance: 1.137 ns/day, 21.106 hours/ns, 13.161 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.328 | 75.328 | 75.328 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1696 | 0.1696 | 0.1696 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40289 | 0.40289 | 0.40289 | 0.0 | 0.53 Other | | 0.08303 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58396e+06 ave 1.58396e+06 max 1.58396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583956 Ave neighs/atom = 395.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.424168219898, Press = 0.316240281669959 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -11228.407 -11228.407 -11390.354 -11390.354 313.29723 313.29723 66761.565 66761.565 67.573739 67.573739 63000 -11226.152 -11226.152 -11384.296 -11384.296 305.93985 305.93985 66783.203 66783.203 35.085673 35.085673 Loop time of 73.9291 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.536 hours/ns, 13.526 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.368 | 73.368 | 73.368 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16834 | 0.16834 | 0.16834 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32953 | 0.32953 | 0.32953 | 0.0 | 0.45 Other | | 0.06296 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58563e+06 ave 1.58563e+06 max 1.58563e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585628 Ave neighs/atom = 396.407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.44897996798, Press = 0.0716280876276755 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -11226.152 -11226.152 -11384.296 -11384.296 305.93985 305.93985 66783.203 66783.203 35.085673 35.085673 64000 -11221.318 -11221.318 -11386.345 -11386.345 319.25692 319.25692 66807.766 66807.766 -196.82963 -196.82963 Loop time of 71.9961 on 1 procs for 1000 steps with 4000 atoms Performance: 1.200 ns/day, 19.999 hours/ns, 13.890 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 | 71.424 | 71.424 | 71.424 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18745 | 0.18745 | 0.18745 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3615 | 0.3615 | 0.3615 | 0.0 | 0.50 Other | | 0.02288 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58486e+06 ave 1.58486e+06 max 1.58486e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584864 Ave neighs/atom = 396.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.455296847203, Press = 0.36821606816155 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -11221.318 -11221.318 -11386.345 -11386.345 319.25692 319.25692 66807.766 66807.766 -196.82963 -196.82963 65000 -11229.854 -11229.854 -11389.201 -11389.201 308.26749 308.26749 66703.078 66703.078 726.77154 726.77154 Loop time of 68.3948 on 1 procs for 1000 steps with 4000 atoms Performance: 1.263 ns/day, 18.999 hours/ns, 14.621 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 | 67.761 | 67.761 | 67.761 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20421 | 0.20421 | 0.20421 | 0.0 | 0.30 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.38662 | 0.38662 | 0.38662 | 0.0 | 0.57 Other | | 0.04264 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5846e+06 ave 1.5846e+06 max 1.5846e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584602 Ave neighs/atom = 396.151 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.476001527498, Press = 0.176330730665413 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -11229.854 -11229.854 -11389.201 -11389.201 308.26749 308.26749 66703.078 66703.078 726.77154 726.77154 66000 -11230.154 -11230.154 -11389.178 -11389.178 307.64204 307.64204 66817.265 66817.265 -497.9339 -497.9339 Loop time of 63.2513 on 1 procs for 1000 steps with 4000 atoms Performance: 1.366 ns/day, 17.570 hours/ns, 15.810 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 | 62.66 | 62.66 | 62.66 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19609 | 0.19609 | 0.19609 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34197 | 0.34197 | 0.34197 | 0.0 | 0.54 Other | | 0.05278 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58738e+06 ave 1.58738e+06 max 1.58738e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587376 Ave neighs/atom = 396.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.462697878301, Press = -0.271088752897455 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -11230.154 -11230.154 -11389.178 -11389.178 307.64204 307.64204 66817.265 66817.265 -497.9339 -497.9339 67000 -11228.142 -11228.142 -11390.321 -11390.321 313.74602 313.74602 66801.581 66801.581 -354.1906 -354.1906 Loop time of 63.7179 on 1 procs for 1000 steps with 4000 atoms Performance: 1.356 ns/day, 17.699 hours/ns, 15.694 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 | 63.186 | 63.186 | 63.186 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11767 | 0.11767 | 0.11767 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39159 | 0.39159 | 0.39159 | 0.0 | 0.61 Other | | 0.02273 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58297e+06 ave 1.58297e+06 max 1.58297e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582972 Ave neighs/atom = 395.743 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.464093222367, Press = 0.586092719288951 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -11228.142 -11228.142 -11390.321 -11390.321 313.74602 313.74602 66801.581 66801.581 -354.1906 -354.1906 68000 -11219.406 -11219.406 -11386.229 -11386.229 322.73009 322.73009 66718.727 66718.727 856.01995 856.01995 Loop time of 68.1219 on 1 procs for 1000 steps with 4000 atoms Performance: 1.268 ns/day, 18.923 hours/ns, 14.680 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.657 | 67.657 | 67.657 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087739 | 0.087739 | 0.087739 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28372 | 0.28372 | 0.28372 | 0.0 | 0.42 Other | | 0.09305 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58402e+06 ave 1.58402e+06 max 1.58402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584020 Ave neighs/atom = 396.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.479436158264, Press = -0.107624394237699 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -11219.406 -11219.406 -11386.229 -11386.229 322.73009 322.73009 66718.727 66718.727 856.01995 856.01995 69000 -11227.432 -11227.432 -11388.11 -11388.11 310.84303 310.84303 66903.43 66903.43 -1388.503 -1388.503 Loop time of 60.4574 on 1 procs for 1000 steps with 4000 atoms Performance: 1.429 ns/day, 16.794 hours/ns, 16.541 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.066 | 60.066 | 60.066 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10828 | 0.10828 | 0.10828 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24082 | 0.24082 | 0.24082 | 0.0 | 0.40 Other | | 0.04269 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58705e+06 ave 1.58705e+06 max 1.58705e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587052 Ave neighs/atom = 396.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.492923245902, Press = -0.241069916661922 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -11227.432 -11227.432 -11388.11 -11388.11 310.84303 310.84303 66903.43 66903.43 -1388.503 -1388.503 70000 -11220.859 -11220.859 -11387.181 -11387.181 321.76011 321.76011 66755.912 66755.912 389.90074 389.90074 Loop time of 67.3867 on 1 procs for 1000 steps with 4000 atoms Performance: 1.282 ns/day, 18.719 hours/ns, 14.840 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 | 66.833 | 66.833 | 66.833 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15822 | 0.15822 | 0.15822 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33302 | 0.33302 | 0.33302 | 0.0 | 0.49 Other | | 0.0629 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5808e+06 ave 1.5808e+06 max 1.5808e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580802 Ave neighs/atom = 395.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.519758109621, Press = 0.983907510938509 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -11220.859 -11220.859 -11387.181 -11387.181 321.76011 321.76011 66755.912 66755.912 389.90074 389.90074 71000 -11227.981 -11227.981 -11389.243 -11389.243 311.97339 311.97339 66751.868 66751.868 244.25079 244.25079 Loop time of 64.8925 on 1 procs for 1000 steps with 4000 atoms Performance: 1.331 ns/day, 18.026 hours/ns, 15.410 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 | 64.423 | 64.423 | 64.423 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10832 | 0.10832 | 0.10832 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31807 | 0.31807 | 0.31807 | 0.0 | 0.49 Other | | 0.0427 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58574e+06 ave 1.58574e+06 max 1.58574e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585736 Ave neighs/atom = 396.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.539210898109, Press = -0.137486117445805 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -11227.981 -11227.981 -11389.243 -11389.243 311.97339 311.97339 66751.868 66751.868 244.25079 244.25079 72000 -11224.41 -11224.41 -11388.39 -11388.39 317.22938 317.22938 66825.64 66825.64 -488.53425 -488.53425 Loop time of 61.6575 on 1 procs for 1000 steps with 4000 atoms Performance: 1.401 ns/day, 17.127 hours/ns, 16.219 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.094 | 61.094 | 61.094 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15858 | 0.15858 | 0.15858 | 0.0 | 0.26 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.34207 | 0.34207 | 0.34207 | 0.0 | 0.55 Other | | 0.0628 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58581e+06 ave 1.58581e+06 max 1.58581e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585814 Ave neighs/atom = 396.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.546739715762, Press = 0.177566678519711 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -11224.41 -11224.41 -11388.39 -11388.39 317.22938 317.22938 66825.64 66825.64 -488.53425 -488.53425 73000 -11228.713 -11228.713 -11391.58 -11391.58 315.07718 315.07718 66719.164 66719.164 506.64146 506.64146 Loop time of 64.4516 on 1 procs for 1000 steps with 4000 atoms Performance: 1.341 ns/day, 17.903 hours/ns, 15.516 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 | 63.908 | 63.908 | 63.908 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15928 | 0.15928 | 0.15928 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32102 | 0.32102 | 0.32102 | 0.0 | 0.50 Other | | 0.06374 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58236e+06 ave 1.58236e+06 max 1.58236e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582358 Ave neighs/atom = 395.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.535026273761, Press = 0.273935311460129 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -11228.713 -11228.713 -11391.58 -11391.58 315.07718 315.07718 66719.164 66719.164 506.64146 506.64146 74000 -11225.194 -11225.194 -11389.191 -11389.191 317.26294 317.26294 66806.34 66806.34 -306.08392 -306.08392 Loop time of 63.1842 on 1 procs for 1000 steps with 4000 atoms Performance: 1.367 ns/day, 17.551 hours/ns, 15.827 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 | 62.675 | 62.675 | 62.675 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18806 | 0.18806 | 0.18806 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27858 | 0.27858 | 0.27858 | 0.0 | 0.44 Other | | 0.04273 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58683e+06 ave 1.58683e+06 max 1.58683e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586828 Ave neighs/atom = 396.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.524826982873, Press = -0.518935630560663 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -11225.194 -11225.194 -11389.191 -11389.191 317.26294 317.26294 66806.34 66806.34 -306.08392 -306.08392 75000 -11229.855 -11229.855 -11389.636 -11389.636 309.10778 309.10778 66865.93 66865.93 -1065.2107 -1065.2107 Loop time of 60.0359 on 1 procs for 1000 steps with 4000 atoms Performance: 1.439 ns/day, 16.677 hours/ns, 16.657 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.489 | 59.489 | 59.489 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26184 | 0.26184 | 0.26184 | 0.0 | 0.44 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26233 | 0.26233 | 0.26233 | 0.0 | 0.44 Other | | 0.02324 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5837e+06 ave 1.5837e+06 max 1.5837e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583702 Ave neighs/atom = 395.925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.498611521894, Press = 0.776050407278281 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -11229.855 -11229.855 -11389.636 -11389.636 309.10778 309.10778 66865.93 66865.93 -1065.2107 -1065.2107 76000 -11224.065 -11224.065 -11386.75 -11386.75 314.72615 314.72615 66678.092 66678.092 1187.567 1187.567 Loop time of 60.3983 on 1 procs for 1000 steps with 4000 atoms Performance: 1.431 ns/day, 16.777 hours/ns, 16.557 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.749 | 59.749 | 59.749 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18363 | 0.18363 | 0.18363 | 0.0 | 0.30 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.36275 | 0.36275 | 0.36275 | 0.0 | 0.60 Other | | 0.1032 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58219e+06 ave 1.58219e+06 max 1.58219e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582188 Ave neighs/atom = 395.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.479402018763, Press = 0.18552000454332 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -11224.065 -11224.065 -11386.75 -11386.75 314.72615 314.72615 66678.092 66678.092 1187.567 1187.567 77000 -11231.779 -11231.779 -11389.944 -11389.944 305.98045 305.98045 66813.095 66813.095 -518.77027 -518.77027 Loop time of 60.1882 on 1 procs for 1000 steps with 4000 atoms Performance: 1.435 ns/day, 16.719 hours/ns, 16.615 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 | 59.703 | 59.703 | 59.703 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10829 | 0.10829 | 0.10829 | 0.0 | 0.18 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.33388 | 0.33388 | 0.33388 | 0.0 | 0.55 Other | | 0.04285 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58852e+06 ave 1.58852e+06 max 1.58852e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588520 Ave neighs/atom = 397.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.46091760128, Press = -0.173716919341683 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -11231.779 -11231.779 -11389.944 -11389.944 305.98045 305.98045 66813.095 66813.095 -518.77027 -518.77027 78000 -11224.833 -11224.833 -11388.797 -11388.797 317.20035 317.20035 66800.407 66800.407 -256.43023 -256.43023 Loop time of 60.0938 on 1 procs for 1000 steps with 4000 atoms Performance: 1.438 ns/day, 16.693 hours/ns, 16.641 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 | 59.456 | 59.456 | 59.456 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21464 | 0.21464 | 0.21464 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35938 | 0.35938 | 0.35938 | 0.0 | 0.60 Other | | 0.06333 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58344e+06 ave 1.58344e+06 max 1.58344e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583444 Ave neighs/atom = 395.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.429402916816, Press = 0.574742971459439 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -11224.833 -11224.833 -11388.797 -11388.797 317.20035 317.20035 66800.407 66800.407 -256.43023 -256.43023 79000 -11231.427 -11231.427 -11390.062 -11390.062 306.88937 306.88937 66702.517 66702.517 689.94442 689.94442 Loop time of 59.6326 on 1 procs for 1000 steps with 4000 atoms Performance: 1.449 ns/day, 16.565 hours/ns, 16.769 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 | 59.055 | 59.055 | 59.055 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18409 | 0.18409 | 0.18409 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35073 | 0.35073 | 0.35073 | 0.0 | 0.59 Other | | 0.04259 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58423e+06 ave 1.58423e+06 max 1.58423e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584232 Ave neighs/atom = 396.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.416828021684, Press = 0.0554246672834991 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -11231.427 -11231.427 -11390.062 -11390.062 306.88937 306.88937 66702.517 66702.517 689.94442 689.94442 80000 -11226.115 -11226.115 -11390.474 -11390.474 317.96314 317.96314 66837.304 66837.304 -737.05077 -737.05077 Loop time of 59.8638 on 1 procs for 1000 steps with 4000 atoms Performance: 1.443 ns/day, 16.629 hours/ns, 16.705 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 | 59.298 | 59.298 | 59.298 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13824 | 0.13824 | 0.13824 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37484 | 0.37484 | 0.37484 | 0.0 | 0.63 Other | | 0.05272 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5881e+06 ave 1.5881e+06 max 1.5881e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588098 Ave neighs/atom = 397.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.406600417267, Press = -0.0458030967107827 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -11226.115 -11226.115 -11390.474 -11390.474 317.96314 317.96314 66837.304 66837.304 -737.05077 -737.05077 81000 -11219.407 -11219.407 -11386.701 -11386.701 323.64054 323.64054 66772.33 66772.33 203.16807 203.16807 Loop time of 59.4382 on 1 procs for 1000 steps with 4000 atoms Performance: 1.454 ns/day, 16.511 hours/ns, 16.824 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 | 58.958 | 58.958 | 58.958 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16857 | 0.16857 | 0.16857 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26868 | 0.26868 | 0.26868 | 0.0 | 0.45 Other | | 0.04288 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58309e+06 ave 1.58309e+06 max 1.58309e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583086 Ave neighs/atom = 395.772 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.414303018238, Press = 0.794159903800335 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -11219.407 -11219.407 -11386.701 -11386.701 323.64054 323.64054 66772.33 66772.33 203.16807 203.16807 82000 -11228.275 -11228.275 -11389.197 -11389.197 311.31373 311.31373 66690.816 66690.816 913.57476 913.57476 Loop time of 71.0387 on 1 procs for 1000 steps with 4000 atoms Performance: 1.216 ns/day, 19.733 hours/ns, 14.077 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 | 70.446 | 70.446 | 70.446 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14809 | 0.14809 | 0.14809 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3817 | 0.3817 | 0.3817 | 0.0 | 0.54 Other | | 0.06281 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58554e+06 ave 1.58554e+06 max 1.58554e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585542 Ave neighs/atom = 396.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.430626962646, Press = -0.378427826109101 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -11228.275 -11228.275 -11389.197 -11389.197 311.31373 311.31373 66690.816 66690.816 913.57476 913.57476 83000 -11224.602 -11224.602 -11389.312 -11389.312 318.6438 318.6438 66851.642 66851.642 -799.2596 -799.2596 Loop time of 71.3468 on 1 procs for 1000 steps with 4000 atoms Performance: 1.211 ns/day, 19.819 hours/ns, 14.016 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.836 | 70.836 | 70.836 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12776 | 0.12776 | 0.12776 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34026 | 0.34026 | 0.34026 | 0.0 | 0.48 Other | | 0.04247 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58815e+06 ave 1.58815e+06 max 1.58815e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588154 Ave neighs/atom = 397.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.43433786602, Press = 0.188197236663111 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -11224.602 -11224.602 -11389.312 -11389.312 318.6438 318.6438 66851.642 66851.642 -799.2596 -799.2596 84000 -11230.34 -11230.34 -11387.491 -11387.491 304.01972 304.01972 66728.936 66728.936 502.87304 502.87304 Loop time of 72.993 on 1 procs for 1000 steps with 4000 atoms Performance: 1.184 ns/day, 20.276 hours/ns, 13.700 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.312 | 72.312 | 72.312 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17827 | 0.17827 | 0.17827 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42036 | 0.42036 | 0.42036 | 0.0 | 0.58 Other | | 0.08255 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58203e+06 ave 1.58203e+06 max 1.58203e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582026 Ave neighs/atom = 395.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.425070953569, Press = 0.277987149115812 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -11230.34 -11230.34 -11387.491 -11387.491 304.01972 304.01972 66728.936 66728.936 502.87304 502.87304 85000 -11223.859 -11223.859 -11385.657 -11385.657 313.0092 313.0092 66770.173 66770.173 205.90093 205.90093 Loop time of 79.2096 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 22.003 hours/ns, 12.625 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.379 | 78.379 | 78.379 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24731 | 0.24731 | 0.24731 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.54117 | 0.54117 | 0.54117 | 0.0 | 0.68 Other | | 0.04224 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58674e+06 ave 1.58674e+06 max 1.58674e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586738 Ave neighs/atom = 396.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.402116270186, Press = -0.116617286235684 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -11223.859 -11223.859 -11385.657 -11385.657 313.0092 313.0092 66770.173 66770.173 205.90093 205.90093 86000 -11221.442 -11221.442 -11387.637 -11387.637 321.51375 321.51375 66845.714 66845.714 -671.01997 -671.01997 Loop time of 82.3685 on 1 procs for 1000 steps with 4000 atoms Performance: 1.049 ns/day, 22.880 hours/ns, 12.141 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.516 | 81.516 | 81.516 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22793 | 0.22793 | 0.22793 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54219 | 0.54219 | 0.54219 | 0.0 | 0.66 Other | | 0.08251 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58546e+06 ave 1.58546e+06 max 1.58546e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585462 Ave neighs/atom = 396.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.395666502356, Press = 0.296510442885433 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -11221.442 -11221.442 -11387.637 -11387.637 321.51375 321.51375 66845.714 66845.714 -671.01997 -671.01997 87000 -11226.71 -11226.71 -11387.508 -11387.508 311.07366 311.07366 66688.983 66688.983 1003.6089 1003.6089 Loop time of 80.3537 on 1 procs for 1000 steps with 4000 atoms Performance: 1.075 ns/day, 22.320 hours/ns, 12.445 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.664 | 79.664 | 79.664 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16745 | 0.16745 | 0.16745 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37911 | 0.37911 | 0.37911 | 0.0 | 0.47 Other | | 0.1427 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58262e+06 ave 1.58262e+06 max 1.58262e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582624 Ave neighs/atom = 395.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.419712218653, Press = 0.232664414405006 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -11226.71 -11226.71 -11387.508 -11387.508 311.07366 311.07366 66688.983 66688.983 1003.6089 1003.6089 88000 -11220.433 -11220.433 -11384.142 -11384.142 316.70715 316.70715 66854.688 66854.688 -622.66459 -622.66459 Loop time of 81.9161 on 1 procs for 1000 steps with 4000 atoms Performance: 1.055 ns/day, 22.754 hours/ns, 12.208 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.106 | 81.106 | 81.106 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21693 | 0.21693 | 0.21693 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.5005 | 0.5005 | 0.5005 | 0.0 | 0.61 Other | | 0.09233 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58842e+06 ave 1.58842e+06 max 1.58842e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588422 Ave neighs/atom = 397.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.429176090773, Press = -0.370858583474027 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -11220.433 -11220.433 -11384.142 -11384.142 316.70715 316.70715 66854.688 66854.688 -622.66459 -622.66459 89000 -11227.161 -11227.161 -11389.695 -11389.695 314.43297 314.43297 66832.299 66832.299 -627.26014 -627.26014 Loop time of 77.9336 on 1 procs for 1000 steps with 4000 atoms Performance: 1.109 ns/day, 21.648 hours/ns, 12.831 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.223 | 77.223 | 77.223 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20715 | 0.20715 | 0.20715 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42065 | 0.42065 | 0.42065 | 0.0 | 0.54 Other | | 0.08272 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5829e+06 ave 1.5829e+06 max 1.5829e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582900 Ave neighs/atom = 395.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.43243993761, Press = 0.582553304315917 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -11227.161 -11227.161 -11389.695 -11389.695 314.43297 314.43297 66832.299 66832.299 -627.26014 -627.26014 90000 -11223.713 -11223.713 -11387.067 -11387.067 316.01986 316.01986 66687.927 66687.927 1107.1349 1107.1349 Loop time of 75.6329 on 1 procs for 1000 steps with 4000 atoms Performance: 1.142 ns/day, 21.009 hours/ns, 13.222 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.994 | 74.994 | 74.994 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21703 | 0.21703 | 0.21703 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37979 | 0.37979 | 0.37979 | 0.0 | 0.50 Other | | 0.04237 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58228e+06 ave 1.58228e+06 max 1.58228e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582284 Ave neighs/atom = 395.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.434829857863, Press = 0.0672680551843783 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -11223.713 -11223.713 -11387.067 -11387.067 316.01986 316.01986 66687.927 66687.927 1107.1349 1107.1349 91000 -11225.05 -11225.05 -11386.926 -11386.926 313.15879 313.15879 66846.208 66846.208 -676.39902 -676.39902 Loop time of 74.117 on 1 procs for 1000 steps with 4000 atoms Performance: 1.166 ns/day, 20.588 hours/ns, 13.492 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.534 | 73.534 | 73.534 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11136 | 0.11136 | 0.11136 | 0.0 | 0.15 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.38881 | 0.38881 | 0.38881 | 0.0 | 0.52 Other | | 0.08243 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58774e+06 ave 1.58774e+06 max 1.58774e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587744 Ave neighs/atom = 396.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.439460647243, Press = -0.0950304303143877 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -11225.05 -11225.05 -11386.926 -11386.926 313.15879 313.15879 66846.208 66846.208 -676.39902 -676.39902 92000 -11227.439 -11227.439 -11388.934 -11388.934 312.4228 312.4228 66778.36 66778.36 -21.251296 -21.251296 Loop time of 70.7601 on 1 procs for 1000 steps with 4000 atoms Performance: 1.221 ns/day, 19.656 hours/ns, 14.132 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 | 70.192 | 70.192 | 70.192 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17686 | 0.17686 | 0.17686 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28927 | 0.28927 | 0.28927 | 0.0 | 0.41 Other | | 0.1021 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58256e+06 ave 1.58256e+06 max 1.58256e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582560 Ave neighs/atom = 395.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.460364527154, Press = 0.351902874791444 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -11227.439 -11227.439 -11388.934 -11388.934 312.4228 312.4228 66778.36 66778.36 -21.251296 -21.251296 93000 -11230.376 -11230.376 -11392.362 -11392.362 313.37319 313.37319 66735.515 66735.515 314.37335 314.37335 Loop time of 68.8234 on 1 procs for 1000 steps with 4000 atoms Performance: 1.255 ns/day, 19.118 hours/ns, 14.530 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 | 68.155 | 68.155 | 68.155 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22733 | 0.22733 | 0.22733 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37907 | 0.37907 | 0.37907 | 0.0 | 0.55 Other | | 0.06232 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58437e+06 ave 1.58437e+06 max 1.58437e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584374 Ave neighs/atom = 396.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.447361127947, Press = 0.0311667997521855 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -11230.376 -11230.376 -11392.362 -11392.362 313.37319 313.37319 66735.515 66735.515 314.37335 314.37335 94000 -11228.138 -11228.138 -11390.74 -11390.74 314.56529 314.56529 66801.486 66801.486 -342.60183 -342.60183 Loop time of 66.6322 on 1 procs for 1000 steps with 4000 atoms Performance: 1.297 ns/day, 18.509 hours/ns, 15.008 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 | 65.97 | 65.97 | 65.97 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1992 | 0.1992 | 0.1992 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40023 | 0.40023 | 0.40023 | 0.0 | 0.60 Other | | 0.06237 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58637e+06 ave 1.58637e+06 max 1.58637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586368 Ave neighs/atom = 396.592 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.437624456193, Press = 0.056472359182463 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -11228.138 -11228.138 -11390.74 -11390.74 314.56529 314.56529 66801.486 66801.486 -342.60183 -342.60183 95000 -11224.162 -11224.162 -11387.577 -11387.577 316.13756 316.13756 66776.702 66776.702 100.78789 100.78789 Loop time of 67.8957 on 1 procs for 1000 steps with 4000 atoms Performance: 1.273 ns/day, 18.860 hours/ns, 14.728 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 | 67.278 | 67.278 | 67.278 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2572 | 0.2572 | 0.2572 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31867 | 0.31867 | 0.31867 | 0.0 | 0.47 Other | | 0.04213 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58413e+06 ave 1.58413e+06 max 1.58413e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584132 Ave neighs/atom = 396.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.438144722984, Press = 0.174164194981383 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -11224.162 -11224.162 -11387.577 -11387.577 316.13756 316.13756 66776.702 66776.702 100.78789 100.78789 96000 -11228.672 -11228.672 -11388.097 -11388.097 308.41836 308.41836 66776.263 66776.263 1.4008272 1.4008272 Loop time of 65.393 on 1 procs for 1000 steps with 4000 atoms Performance: 1.321 ns/day, 18.165 hours/ns, 15.292 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.761 | 64.761 | 64.761 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067843 | 0.067843 | 0.067843 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48103 | 0.48103 | 0.48103 | 0.0 | 0.74 Other | | 0.08265 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58495e+06 ave 1.58495e+06 max 1.58495e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584948 Ave neighs/atom = 396.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.410771669847, Press = 0.0157320596970959 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -11228.672 -11228.672 -11388.097 -11388.097 308.41836 308.41836 66776.263 66776.263 1.4008272 1.4008272 97000 -11226.733 -11226.733 -11387.685 -11387.685 311.37196 311.37196 66825.219 66825.219 -503.16056 -503.16056 Loop time of 68.241 on 1 procs for 1000 steps with 4000 atoms Performance: 1.266 ns/day, 18.956 hours/ns, 14.654 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 | 67.732 | 67.732 | 67.732 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12707 | 0.12707 | 0.12707 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33987 | 0.33987 | 0.33987 | 0.0 | 0.50 Other | | 0.04232 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58452e+06 ave 1.58452e+06 max 1.58452e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584524 Ave neighs/atom = 396.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.406764658049, Press = 0.289429129514508 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -11226.733 -11226.733 -11387.685 -11387.685 311.37196 311.37196 66825.219 66825.219 -503.16056 -503.16056 98000 -11230.227 -11230.227 -11392.171 -11392.171 313.28991 313.28991 66650.918 66650.918 1240.896 1240.896 Loop time of 69.3365 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.260 hours/ns, 14.422 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 | 68.677 | 68.677 | 68.677 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26725 | 0.26725 | 0.26725 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36972 | 0.36972 | 0.36972 | 0.0 | 0.53 Other | | 0.02215 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58349e+06 ave 1.58349e+06 max 1.58349e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583492 Ave neighs/atom = 395.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.383803311838, Press = 0.199631991493641 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -11230.227 -11230.227 -11392.171 -11392.171 313.28991 313.28991 66650.918 66650.918 1240.896 1240.896 99000 -11226.197 -11226.197 -11387.831 -11387.831 312.69248 312.69248 66848.385 66848.385 -779.32779 -779.32779 Loop time of 69.4871 on 1 procs for 1000 steps with 4000 atoms Performance: 1.243 ns/day, 19.302 hours/ns, 14.391 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 | 68.886 | 68.886 | 68.886 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15693 | 0.15693 | 0.15693 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36126 | 0.36126 | 0.36126 | 0.0 | 0.52 Other | | 0.08253 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58915e+06 ave 1.58915e+06 max 1.58915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589146 Ave neighs/atom = 397.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.381941755754, Press = -0.297525614776578 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -11226.197 -11226.197 -11387.831 -11387.831 312.69248 312.69248 66848.385 66848.385 -779.32779 -779.32779 100000 -11218.933 -11218.933 -11382.63 -11382.63 316.68236 316.68236 66819.354 66819.354 -192.651 -192.651 Loop time of 65.1415 on 1 procs for 1000 steps with 4000 atoms Performance: 1.326 ns/day, 18.095 hours/ns, 15.351 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 | 64.603 | 64.603 | 64.603 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16723 | 0.16723 | 0.16723 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32947 | 0.32947 | 0.32947 | 0.0 | 0.51 Other | | 0.04222 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58306e+06 ave 1.58306e+06 max 1.58306e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583060 Ave neighs/atom = 395.765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.381739204534, Press = 0.418828398678224 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -11218.933 -11218.933 -11382.63 -11382.63 316.68236 316.68236 66819.354 66819.354 -192.651 -192.651 101000 -11225.617 -11225.617 -11389.118 -11389.118 316.30298 316.30298 66754.098 66754.098 248.25899 248.25899 Loop time of 55.3824 on 1 procs for 1000 steps with 4000 atoms Performance: 1.560 ns/day, 15.384 hours/ns, 18.056 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.054 | 55.054 | 55.054 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12736 | 0.12736 | 0.12736 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15873 | 0.15873 | 0.15873 | 0.0 | 0.29 Other | | 0.04195 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10896 ave 10896 max 10896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58402e+06 ave 1.58402e+06 max 1.58402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584018 Ave neighs/atom = 396.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.412681647977, Press = 0.0268782272262573 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -11225.617 -11225.617 -11389.118 -11389.118 316.30298 316.30298 66754.098 66754.098 248.25899 248.25899 102000 -11229.588 -11229.588 -11390.446 -11390.446 311.18931 311.18931 66789.685 66789.685 -217.3733 -217.3733 Loop time of 51.4994 on 1 procs for 1000 steps with 4000 atoms Performance: 1.678 ns/day, 14.305 hours/ns, 19.418 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.111 | 51.111 | 51.111 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086844 | 0.086844 | 0.086844 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25886 | 0.25886 | 0.25886 | 0.0 | 0.50 Other | | 0.04226 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58573e+06 ave 1.58573e+06 max 1.58573e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585730 Ave neighs/atom = 396.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.411223710997, Press = 0.015519052128962 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -11229.588 -11229.588 -11390.446 -11390.446 311.18931 311.18931 66789.685 66789.685 -217.3733 -217.3733 103000 -11224.038 -11224.038 -11386.203 -11386.203 313.71866 313.71866 66780.569 66780.569 45.854758 45.854758 Loop time of 62.0474 on 1 procs for 1000 steps with 4000 atoms Performance: 1.392 ns/day, 17.235 hours/ns, 16.117 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.649 | 61.649 | 61.649 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067001 | 0.067001 | 0.067001 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28906 | 0.28906 | 0.28906 | 0.0 | 0.47 Other | | 0.04209 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58468e+06 ave 1.58468e+06 max 1.58468e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584676 Ave neighs/atom = 396.169 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.407799140758, Press = 0.151881036513194 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -11224.038 -11224.038 -11386.203 -11386.203 313.71866 313.71866 66780.569 66780.569 45.854758 45.854758 104000 -11229.675 -11229.675 -11389.676 -11389.676 309.53312 309.53312 66751.197 66751.197 202.30943 202.30943 Loop time of 58.4889 on 1 procs for 1000 steps with 4000 atoms Performance: 1.477 ns/day, 16.247 hours/ns, 17.097 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.978 | 57.978 | 57.978 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18802 | 0.18802 | 0.18802 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27993 | 0.27993 | 0.27993 | 0.0 | 0.48 Other | | 0.04252 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58491e+06 ave 1.58491e+06 max 1.58491e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584908 Ave neighs/atom = 396.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.40991293993, Press = 0.029074517425831 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -11229.675 -11229.675 -11389.676 -11389.676 309.53312 309.53312 66751.197 66751.197 202.30943 202.30943 105000 -11223.769 -11223.769 -11385.746 -11385.746 313.35701 313.35701 66818.267 66818.267 -328.90148 -328.90148 Loop time of 57.7761 on 1 procs for 1000 steps with 4000 atoms Performance: 1.495 ns/day, 16.049 hours/ns, 17.308 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.157 | 57.157 | 57.157 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21726 | 0.21726 | 0.21726 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33916 | 0.33916 | 0.33916 | 0.0 | 0.59 Other | | 0.06241 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58595e+06 ave 1.58595e+06 max 1.58595e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585952 Ave neighs/atom = 396.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.398328808028, Press = 0.0147440480959651 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -11223.769 -11223.769 -11385.746 -11385.746 313.35701 313.35701 66818.267 66818.267 -328.90148 -328.90148 106000 -11230.153 -11230.153 -11389.973 -11389.973 309.18108 309.18108 66749.39 66749.39 228.59032 228.59032 Loop time of 63.8911 on 1 procs for 1000 steps with 4000 atoms Performance: 1.352 ns/day, 17.748 hours/ns, 15.652 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 | 63.421 | 63.421 | 63.421 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1079 | 0.1079 | 0.1079 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32002 | 0.32002 | 0.32002 | 0.0 | 0.50 Other | | 0.04246 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58359e+06 ave 1.58359e+06 max 1.58359e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583586 Ave neighs/atom = 395.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.382860344596, Press = 0.256042687374169 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -11230.153 -11230.153 -11389.973 -11389.973 309.18108 309.18108 66749.39 66749.39 228.59032 228.59032 107000 -11225.523 -11225.523 -11387.706 -11387.706 313.75536 313.75536 66734.185 66734.185 500.39516 500.39516 Loop time of 59.5658 on 1 procs for 1000 steps with 4000 atoms Performance: 1.450 ns/day, 16.546 hours/ns, 16.788 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.125 | 59.125 | 59.125 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10798 | 0.10798 | 0.10798 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31017 | 0.31017 | 0.31017 | 0.0 | 0.52 Other | | 0.02243 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5856e+06 ave 1.5856e+06 max 1.5856e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585598 Ave neighs/atom = 396.399 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.377299546467, Press = -0.152911417171373 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -11225.523 -11225.523 -11387.706 -11387.706 313.75536 313.75536 66734.185 66734.185 500.39516 500.39516 108000 -11228.482 -11228.482 -11386.614 -11386.614 305.91706 305.91706 66884.737 66884.737 -1139.5761 -1139.5761 Loop time of 61.9004 on 1 procs for 1000 steps with 4000 atoms Performance: 1.396 ns/day, 17.195 hours/ns, 16.155 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.308 | 61.308 | 61.308 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14668 | 0.14668 | 0.14668 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42307 | 0.42307 | 0.42307 | 0.0 | 0.68 Other | | 0.02283 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58638e+06 ave 1.58638e+06 max 1.58638e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586378 Ave neighs/atom = 396.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.358226623975, Press = 0.0464019146252729 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -11228.482 -11228.482 -11386.614 -11386.614 305.91706 305.91706 66884.737 66884.737 -1139.5761 -1139.5761 109000 -11222.359 -11222.359 -11387.533 -11387.533 319.54127 319.54127 66719.607 66719.607 744.59623 744.59623 Loop time of 59.9497 on 1 procs for 1000 steps with 4000 atoms Performance: 1.441 ns/day, 16.653 hours/ns, 16.681 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.433 | 59.433 | 59.433 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12984 | 0.12984 | 0.12984 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30397 | 0.30397 | 0.30397 | 0.0 | 0.51 Other | | 0.08313 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58081e+06 ave 1.58081e+06 max 1.58081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580810 Ave neighs/atom = 395.202 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.357236514138, Press = 0.382350525928186 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -11222.359 -11222.359 -11387.533 -11387.533 319.54127 319.54127 66719.607 66719.607 744.59623 744.59623 110000 -11223.868 -11223.868 -11386.894 -11386.894 315.38456 315.38456 66779.212 66779.212 80.623458 80.623458 Loop time of 55.0468 on 1 procs for 1000 steps with 4000 atoms Performance: 1.570 ns/day, 15.291 hours/ns, 18.166 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.467 | 54.467 | 54.467 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10963 | 0.10963 | 0.10963 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40721 | 0.40721 | 0.40721 | 0.0 | 0.74 Other | | 0.06281 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58705e+06 ave 1.58705e+06 max 1.58705e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587054 Ave neighs/atom = 396.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.360032866556, Press = -0.123299332799239 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -11223.868 -11223.868 -11386.894 -11386.894 315.38456 315.38456 66779.212 66779.212 80.623458 80.623458 111000 -11226.86 -11226.86 -11389.037 -11389.037 313.74111 313.74111 66811.079 66811.079 -384.3341 -384.3341 Loop time of 53.5059 on 1 procs for 1000 steps with 4000 atoms Performance: 1.615 ns/day, 14.863 hours/ns, 18.690 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.032 | 53.032 | 53.032 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14877 | 0.14877 | 0.14877 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28214 | 0.28214 | 0.28214 | 0.0 | 0.53 Other | | 0.04281 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58509e+06 ave 1.58509e+06 max 1.58509e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585090 Ave neighs/atom = 396.272 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.376431951312, Press = 0.103934080389216 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -11226.86 -11226.86 -11389.037 -11389.037 313.74111 313.74111 66811.079 66811.079 -384.3341 -384.3341 112000 -11227.189 -11227.189 -11389.135 -11389.135 313.29376 313.29376 66757.268 66757.268 219.48844 219.48844 Loop time of 51.1793 on 1 procs for 1000 steps with 4000 atoms Performance: 1.688 ns/day, 14.216 hours/ns, 19.539 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.683 | 50.683 | 50.683 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1298 | 0.1298 | 0.1298 | 0.0 | 0.25 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.32346 | 0.32346 | 0.32346 | 0.0 | 0.63 Other | | 0.04296 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58379e+06 ave 1.58379e+06 max 1.58379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583790 Ave neighs/atom = 395.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.383645634441, Press = 0.127764057659444 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -11227.189 -11227.189 -11389.135 -11389.135 313.29376 313.29376 66757.268 66757.268 219.48844 219.48844 113000 -11228.871 -11228.871 -11390.081 -11390.081 311.87097 311.87097 66783.058 66783.058 -130.66448 -130.66448 Loop time of 52.2519 on 1 procs for 1000 steps with 4000 atoms Performance: 1.654 ns/day, 14.514 hours/ns, 19.138 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.815 | 51.815 | 51.815 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1096 | 0.1096 | 0.1096 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30399 | 0.30399 | 0.30399 | 0.0 | 0.58 Other | | 0.02287 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58564e+06 ave 1.58564e+06 max 1.58564e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585638 Ave neighs/atom = 396.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.392128907331, Press = -0.163971533607268 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -11228.871 -11228.871 -11390.081 -11390.081 311.87097 311.87097 66783.058 66783.058 -130.66448 -130.66448 114000 -11222.712 -11222.712 -11385.462 -11385.462 314.85073 314.85073 66877.826 66877.826 -956.55661 -956.55661 Loop time of 39.6772 on 1 procs for 1000 steps with 4000 atoms Performance: 2.178 ns/day, 11.021 hours/ns, 25.203 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.383 | 39.383 | 39.383 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068907 | 0.068907 | 0.068907 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20234 | 0.20234 | 0.20234 | 0.0 | 0.51 Other | | 0.02309 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58456e+06 ave 1.58456e+06 max 1.58456e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584558 Ave neighs/atom = 396.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.395004398197, Press = 0.330692293670626 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -11222.712 -11222.712 -11385.462 -11385.462 314.85073 314.85073 66877.826 66877.826 -956.55661 -956.55661 115000 -11221.796 -11221.796 -11386.565 -11386.565 318.75661 318.75661 66669.857 66669.857 1329.4537 1329.4537 Loop time of 44.4756 on 1 procs for 1000 steps with 4000 atoms Performance: 1.943 ns/day, 12.354 hours/ns, 22.484 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 | 44.032 | 44.032 | 44.032 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17866 | 0.17866 | 0.17866 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24237 | 0.24237 | 0.24237 | 0.0 | 0.54 Other | | 0.02283 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58177e+06 ave 1.58177e+06 max 1.58177e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581774 Ave neighs/atom = 395.443 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.397358557634, Press = 0.0911009284041356 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -11221.796 -11221.796 -11386.565 -11386.565 318.75661 318.75661 66669.857 66669.857 1329.4537 1329.4537 116000 -11228.588 -11228.588 -11386.933 -11386.933 306.32835 306.32835 66826.659 66826.659 -518.93691 -518.93691 Loop time of 48.9012 on 1 procs for 1000 steps with 4000 atoms Performance: 1.767 ns/day, 13.584 hours/ns, 20.449 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.547 | 48.547 | 48.547 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10889 | 0.10889 | 0.10889 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22249 | 0.22249 | 0.22249 | 0.0 | 0.45 Other | | 0.02279 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58893e+06 ave 1.58893e+06 max 1.58893e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588934 Ave neighs/atom = 397.233 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.409926621683, Press = -0.141350103353634 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -11228.588 -11228.588 -11386.933 -11386.933 306.32835 306.32835 66826.659 66826.659 -518.93691 -518.93691 117000 -11224.405 -11224.405 -11387.493 -11387.493 315.50393 315.50393 66784.587 66784.587 0.51950378 0.51950378 Loop time of 53.5591 on 1 procs for 1000 steps with 4000 atoms Performance: 1.613 ns/day, 14.878 hours/ns, 18.671 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.067 | 53.067 | 53.067 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18573 | 0.18573 | 0.18573 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28337 | 0.28337 | 0.28337 | 0.0 | 0.53 Other | | 0.02282 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58336e+06 ave 1.58336e+06 max 1.58336e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583356 Ave neighs/atom = 395.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.418822127465, Press = 0.251471858719872 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -11224.405 -11224.405 -11387.493 -11387.493 315.50393 315.50393 66784.587 66784.587 0.51950378 0.51950378 118000 -11226.474 -11226.474 -11388.037 -11388.037 312.55459 312.55459 66748.592 66748.592 354.33118 354.33118 Loop time of 51.7651 on 1 procs for 1000 steps with 4000 atoms Performance: 1.669 ns/day, 14.379 hours/ns, 19.318 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.342 | 51.342 | 51.342 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13679 | 0.13679 | 0.13679 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24317 | 0.24317 | 0.24317 | 0.0 | 0.47 Other | | 0.04284 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58436e+06 ave 1.58436e+06 max 1.58436e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584360 Ave neighs/atom = 396.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.398940425006, Press = 0.00492179797309929 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -11226.474 -11226.474 -11388.037 -11388.037 312.55459 312.55459 66748.592 66748.592 354.33118 354.33118 119000 -11229.201 -11229.201 -11389.455 -11389.455 310.02389 310.02389 66774.677 66774.677 -32.964744 -32.964744 Loop time of 47.9384 on 1 procs for 1000 steps with 4000 atoms Performance: 1.802 ns/day, 13.316 hours/ns, 20.860 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.604 | 47.604 | 47.604 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1289 | 0.1289 | 0.1289 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18195 | 0.18195 | 0.18195 | 0.0 | 0.38 Other | | 0.02324 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58588e+06 ave 1.58588e+06 max 1.58588e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585876 Ave neighs/atom = 396.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.393292005377, Press = 0.0230725842280167 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -11229.201 -11229.201 -11389.455 -11389.455 310.02389 310.02389 66774.677 66774.677 -32.964744 -32.964744 120000 -11223.875 -11223.875 -11386.871 -11386.871 315.32632 315.32632 66780.83 66780.83 62.703939 62.703939 Loop time of 50.5169 on 1 procs for 1000 steps with 4000 atoms Performance: 1.710 ns/day, 14.032 hours/ns, 19.795 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.122 | 50.122 | 50.122 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088362 | 0.088362 | 0.088362 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2837 | 0.2837 | 0.2837 | 0.0 | 0.56 Other | | 0.02261 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58549e+06 ave 1.58549e+06 max 1.58549e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585494 Ave neighs/atom = 396.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.405382140153, Press = 0.0621906038053216 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -11223.875 -11223.875 -11386.871 -11386.871 315.32632 315.32632 66780.83 66780.83 62.703939 62.703939 121000 -11227.664 -11227.664 -11389.713 -11389.713 313.49473 313.49473 66770.073 66770.073 41.444622 41.444622 Loop time of 43.8351 on 1 procs for 1000 steps with 4000 atoms Performance: 1.971 ns/day, 12.176 hours/ns, 22.813 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.433 | 43.433 | 43.433 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067871 | 0.067871 | 0.067871 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29211 | 0.29211 | 0.29211 | 0.0 | 0.67 Other | | 0.0425 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5848e+06 ave 1.5848e+06 max 1.5848e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584804 Ave neighs/atom = 396.201 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.400565848013, Press = 0.014010680672957 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -11227.664 -11227.664 -11389.713 -11389.713 313.49473 313.49473 66770.073 66770.073 41.444622 41.444622 122000 -11228.017 -11228.017 -11387.799 -11387.799 309.10857 309.10857 66798.711 66798.711 -245.54245 -245.54245 Loop time of 45.4109 on 1 procs for 1000 steps with 4000 atoms Performance: 1.903 ns/day, 12.614 hours/ns, 22.021 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.033 | 45.033 | 45.033 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090095 | 0.090095 | 0.090095 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26485 | 0.26485 | 0.26485 | 0.0 | 0.58 Other | | 0.02276 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58548e+06 ave 1.58548e+06 max 1.58548e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585482 Ave neighs/atom = 396.37 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.406679437206, Press = 0.0206525385833252 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -11228.017 -11228.017 -11387.799 -11387.799 309.10857 309.10857 66798.711 66798.711 -245.54245 -245.54245 123000 -11220.774 -11220.774 -11386.646 -11386.646 320.88982 320.88982 66768.251 66768.251 229.28401 229.28401 Loop time of 45.9944 on 1 procs for 1000 steps with 4000 atoms Performance: 1.878 ns/day, 12.776 hours/ns, 21.742 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.58 | 45.58 | 45.58 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10899 | 0.10899 | 0.10899 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24235 | 0.24235 | 0.24235 | 0.0 | 0.53 Other | | 0.06296 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58412e+06 ave 1.58412e+06 max 1.58412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584120 Ave neighs/atom = 396.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.421532227681, Press = 0.0370298177754769 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -11220.774 -11220.774 -11386.646 -11386.646 320.88982 320.88982 66768.251 66768.251 229.28401 229.28401 124000 -11226.149 -11226.149 -11389.525 -11389.525 316.0625 316.0625 66797.183 66797.183 -234.17858 -234.17858 Loop time of 44.3502 on 1 procs for 1000 steps with 4000 atoms Performance: 1.948 ns/day, 12.320 hours/ns, 22.548 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 | 43.999 | 43.999 | 43.999 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067779 | 0.067779 | 0.067779 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26104 | 0.26104 | 0.26104 | 0.0 | 0.59 Other | | 0.02257 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58539e+06 ave 1.58539e+06 max 1.58539e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585390 Ave neighs/atom = 396.348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.427711573109, Press = -0.130320937578093 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -11226.149 -11226.149 -11389.525 -11389.525 316.0625 316.0625 66797.183 66797.183 -234.17858 -234.17858 125000 -11220.758 -11220.758 -11385.435 -11385.435 318.57844 318.57844 66859.35 66859.35 -738.18474 -738.18474 Loop time of 39.8021 on 1 procs for 1000 steps with 4000 atoms Performance: 2.171 ns/day, 11.056 hours/ns, 25.124 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.467 | 39.467 | 39.467 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069746 | 0.069746 | 0.069746 | 0.0 | 0.18 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.20243 | 0.20243 | 0.20243 | 0.0 | 0.51 Other | | 0.06278 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58386e+06 ave 1.58386e+06 max 1.58386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583860 Ave neighs/atom = 395.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.444615044736, Press = 0.264057308215112 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -11220.758 -11220.758 -11385.435 -11385.435 318.57844 318.57844 66859.35 66859.35 -738.18474 -738.18474 126000 -11222.886 -11222.886 -11387.478 -11387.478 318.41309 318.41309 66674.462 66674.462 1249.9528 1249.9528 Loop time of 44.3665 on 1 procs for 1000 steps with 4000 atoms Performance: 1.947 ns/day, 12.324 hours/ns, 22.540 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.833 | 43.833 | 43.833 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12852 | 0.12852 | 0.12852 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36202 | 0.36202 | 0.36202 | 0.0 | 0.82 Other | | 0.04287 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58259e+06 ave 1.58259e+06 max 1.58259e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582592 Ave neighs/atom = 395.648 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.442505226303, Press = 0.0425515214491554 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -11222.886 -11222.886 -11387.478 -11387.478 318.41309 318.41309 66674.462 66674.462 1249.9528 1249.9528 127000 -11230.057 -11230.057 -11391.532 -11391.532 312.38379 312.38379 66819.765 66819.765 -603.4311 -603.4311 Loop time of 51.3794 on 1 procs for 1000 steps with 4000 atoms Performance: 1.682 ns/day, 14.272 hours/ns, 19.463 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.965 | 50.965 | 50.965 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12813 | 0.12813 | 0.12813 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24269 | 0.24269 | 0.24269 | 0.0 | 0.47 Other | | 0.04365 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5885e+06 ave 1.5885e+06 max 1.5885e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588500 Ave neighs/atom = 397.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.443943927938, Press = -0.170005381021076 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -11230.057 -11230.057 -11391.532 -11391.532 312.38379 312.38379 66819.765 66819.765 -603.4311 -603.4311 128000 -11223.111 -11223.111 -11388.785 -11388.785 320.50658 320.50658 66790.19 66790.19 -74.21985 -74.21985 Loop time of 46.0022 on 1 procs for 1000 steps with 4000 atoms Performance: 1.878 ns/day, 12.778 hours/ns, 21.738 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.669 | 45.669 | 45.669 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068054 | 0.068054 | 0.068054 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24258 | 0.24258 | 0.24258 | 0.0 | 0.53 Other | | 0.02244 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58354e+06 ave 1.58354e+06 max 1.58354e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583542 Ave neighs/atom = 395.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.441544881284, Press = 0.0971569121010646 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -11223.111 -11223.111 -11388.785 -11388.785 320.50658 320.50658 66790.19 66790.19 -74.21985 -74.21985 129000 -11225.789 -11225.789 -11384.944 -11384.944 307.89557 307.89557 66767.621 66767.621 202.01007 202.01007 Loop time of 46.1934 on 1 procs for 1000 steps with 4000 atoms Performance: 1.870 ns/day, 12.831 hours/ns, 21.648 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.722 | 45.722 | 45.722 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16778 | 0.16778 | 0.16778 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26099 | 0.26099 | 0.26099 | 0.0 | 0.56 Other | | 0.04247 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58453e+06 ave 1.58453e+06 max 1.58453e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584532 Ave neighs/atom = 396.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.435174921402, Press = -0.00851290302378726 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -11225.789 -11225.789 -11384.944 -11384.944 307.89557 307.89557 66767.621 66767.621 202.01007 202.01007 130000 -11228.942 -11228.942 -11392.425 -11392.425 316.27027 316.27027 66799.874 66799.874 -385.09014 -385.09014 Loop time of 57.7796 on 1 procs for 1000 steps with 4000 atoms Performance: 1.495 ns/day, 16.050 hours/ns, 17.307 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.284 | 57.284 | 57.284 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14847 | 0.14847 | 0.14847 | 0.0 | 0.26 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30377 | 0.30377 | 0.30377 | 0.0 | 0.53 Other | | 0.04316 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58511e+06 ave 1.58511e+06 max 1.58511e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585110 Ave neighs/atom = 396.277 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.434731628299, Press = -0.00137164317499191 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -11228.942 -11228.942 -11392.425 -11392.425 316.27027 316.27027 66799.874 66799.874 -385.09014 -385.09014 131000 -11230.244 -11230.244 -11391.774 -11391.774 312.49007 312.49007 66751.331 66751.331 151.39652 151.39652 Loop time of 70.0473 on 1 procs for 1000 steps with 4000 atoms Performance: 1.233 ns/day, 19.458 hours/ns, 14.276 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.579 | 69.579 | 69.579 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21002 | 0.21002 | 0.21002 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23447 | 0.23447 | 0.23447 | 0.0 | 0.33 Other | | 0.0236 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58429e+06 ave 1.58429e+06 max 1.58429e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584292 Ave neighs/atom = 396.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.429613375889, Press = 0.1295973694183 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -11230.244 -11230.244 -11391.774 -11391.774 312.49007 312.49007 66751.331 66751.331 151.39652 151.39652 132000 -11226.511 -11226.511 -11388.936 -11388.936 314.22183 314.22183 66732.426 66732.426 483.87612 483.87612 Loop time of 70.8377 on 1 procs for 1000 steps with 4000 atoms Performance: 1.220 ns/day, 19.677 hours/ns, 14.117 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.292 | 70.292 | 70.292 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17921 | 0.17921 | 0.17921 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32421 | 0.32421 | 0.32421 | 0.0 | 0.46 Other | | 0.04261 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5857e+06 ave 1.5857e+06 max 1.5857e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585704 Ave neighs/atom = 396.426 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.416973638854, Press = -0.21317060696313 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -11226.511 -11226.511 -11388.936 -11388.936 314.22183 314.22183 66732.426 66732.426 483.87612 483.87612 133000 -11223.577 -11223.577 -11382.69 -11382.69 307.81575 307.81575 66878.064 66878.064 -883.58466 -883.58466 Loop time of 70.1638 on 1 procs for 1000 steps with 4000 atoms Performance: 1.231 ns/day, 19.490 hours/ns, 14.252 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 | 69.532 | 69.532 | 69.532 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10925 | 0.10925 | 0.10925 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47987 | 0.47987 | 0.47987 | 0.0 | 0.68 Other | | 0.04287 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5868e+06 ave 1.5868e+06 max 1.5868e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586800 Ave neighs/atom = 396.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.414022292131, Press = 0.0409717499522121 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -11223.577 -11223.577 -11382.69 -11382.69 307.81575 307.81575 66878.064 66878.064 -883.58466 -883.58466 134000 -11229.703 -11229.703 -11392.102 -11392.102 314.17151 314.17151 66698.62 66698.62 719.06099 719.06099 Loop time of 62.7994 on 1 procs for 1000 steps with 4000 atoms Performance: 1.376 ns/day, 17.444 hours/ns, 15.924 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.283 | 62.283 | 62.283 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12928 | 0.12928 | 0.12928 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34416 | 0.34416 | 0.34416 | 0.0 | 0.55 Other | | 0.04295 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58251e+06 ave 1.58251e+06 max 1.58251e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582506 Ave neighs/atom = 395.627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.407618020158, Press = 0.219039463177549 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -11229.703 -11229.703 -11392.102 -11392.102 314.17151 314.17151 66698.62 66698.62 719.06099 719.06099 135000 -11223.845 -11223.845 -11386.813 -11386.813 315.27158 315.27158 66780.388 66780.388 60.168721 60.168721 Loop time of 59.9707 on 1 procs for 1000 steps with 4000 atoms Performance: 1.441 ns/day, 16.659 hours/ns, 16.675 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.445 | 59.445 | 59.445 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1687 | 0.1687 | 0.1687 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28427 | 0.28427 | 0.28427 | 0.0 | 0.47 Other | | 0.07278 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58732e+06 ave 1.58732e+06 max 1.58732e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587316 Ave neighs/atom = 396.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.404705361686, Press = -0.203104819128243 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -11223.845 -11223.845 -11386.813 -11386.813 315.27158 315.27158 66780.388 66780.388 60.168721 60.168721 136000 -11223.507 -11223.507 -11387.784 -11387.784 317.80623 317.80623 66815.464 66815.464 -354.8816 -354.8816 Loop time of 50.4474 on 1 procs for 1000 steps with 4000 atoms Performance: 1.713 ns/day, 14.013 hours/ns, 19.823 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.112 | 50.112 | 50.112 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08899 | 0.08899 | 0.08899 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22401 | 0.22401 | 0.22401 | 0.0 | 0.44 Other | | 0.02282 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58422e+06 ave 1.58422e+06 max 1.58422e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584218 Ave neighs/atom = 396.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.400024447464, Press = 0.0774046532218027 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -11223.507 -11223.507 -11387.784 -11387.784 317.80623 317.80623 66815.464 66815.464 -354.8816 -354.8816 137000 -11226.782 -11226.782 -11389.375 -11389.375 314.5475 314.5475 66749.004 66749.004 306.00262 306.00262 Loop time of 46.6596 on 1 procs for 1000 steps with 4000 atoms Performance: 1.852 ns/day, 12.961 hours/ns, 21.432 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.338 | 46.338 | 46.338 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072675 | 0.072675 | 0.072675 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22566 | 0.22566 | 0.22566 | 0.0 | 0.48 Other | | 0.02299 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58344e+06 ave 1.58344e+06 max 1.58344e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583444 Ave neighs/atom = 395.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.412715262845, Press = -0.00126259735953363 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -11226.782 -11226.782 -11389.375 -11389.375 314.5475 314.5475 66749.004 66749.004 306.00262 306.00262 138000 -11220.156 -11220.156 -11384.844 -11384.844 318.59935 318.59935 66817.221 66817.221 -228.89486 -228.89486 Loop time of 41.9239 on 1 procs for 1000 steps with 4000 atoms Performance: 2.061 ns/day, 11.646 hours/ns, 23.853 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.549 | 41.549 | 41.549 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10886 | 0.10886 | 0.10886 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24294 | 0.24294 | 0.24294 | 0.0 | 0.58 Other | | 0.02279 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58528e+06 ave 1.58528e+06 max 1.58528e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585276 Ave neighs/atom = 396.319 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.414660242848, Press = -0.075872831320074 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -11220.156 -11220.156 -11384.844 -11384.844 318.59935 318.59935 66817.221 66817.221 -228.89486 -228.89486 139000 -11228.077 -11228.077 -11391.645 -11391.645 316.43515 316.43515 66801.123 66801.123 -341.88176 -341.88176 Loop time of 52.1561 on 1 procs for 1000 steps with 4000 atoms Performance: 1.657 ns/day, 14.488 hours/ns, 19.173 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.706 | 51.706 | 51.706 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069043 | 0.069043 | 0.069043 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35847 | 0.35847 | 0.35847 | 0.0 | 0.69 Other | | 0.02285 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58363e+06 ave 1.58363e+06 max 1.58363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583628 Ave neighs/atom = 395.907 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.427177917273, Press = 0.242494495865393 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -11228.077 -11228.077 -11391.645 -11391.645 316.43515 316.43515 66801.123 66801.123 -341.88176 -341.88176 140000 -11221.87 -11221.87 -11385.169 -11385.169 315.91465 315.91465 66681.115 66681.115 1229.3402 1229.3402 Loop time of 58.2542 on 1 procs for 1000 steps with 4000 atoms Performance: 1.483 ns/day, 16.182 hours/ns, 17.166 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 | 57.771 | 57.771 | 57.771 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12683 | 0.12683 | 0.12683 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.31282 | 0.31282 | 0.31282 | 0.0 | 0.54 Other | | 0.04313 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58353e+06 ave 1.58353e+06 max 1.58353e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583526 Ave neighs/atom = 395.882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.427101130182, Press = -0.128033882366381 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -11221.87 -11221.87 -11385.169 -11385.169 315.91465 315.91465 66681.115 66681.115 1229.3402 1229.3402 141000 -11224.961 -11224.961 -11383.128 -11383.128 305.98456 305.98456 66873.725 66873.725 -880.17594 -880.17594 Loop time of 55.3927 on 1 procs for 1000 steps with 4000 atoms Performance: 1.560 ns/day, 15.387 hours/ns, 18.053 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.937 | 54.937 | 54.937 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089656 | 0.089656 | 0.089656 | 0.0 | 0.16 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.32344 | 0.32344 | 0.32344 | 0.0 | 0.58 Other | | 0.04275 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58847e+06 ave 1.58847e+06 max 1.58847e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588466 Ave neighs/atom = 397.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.430528401737, Press = -0.146920096243328 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -11224.961 -11224.961 -11383.128 -11383.128 305.98456 305.98456 66873.725 66873.725 -880.17594 -880.17594 142000 -11230.477 -11230.477 -11388.999 -11388.999 306.67132 306.67132 66747.508 66747.508 246.68472 246.68472 Loop time of 50.2455 on 1 procs for 1000 steps with 4000 atoms Performance: 1.720 ns/day, 13.957 hours/ns, 19.902 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.827 | 49.827 | 49.827 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12903 | 0.12903 | 0.12903 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26659 | 0.26659 | 0.26659 | 0.0 | 0.53 Other | | 0.02278 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58209e+06 ave 1.58209e+06 max 1.58209e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582088 Ave neighs/atom = 395.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.424704330104, Press = 0.150216811749091 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -11230.477 -11230.477 -11388.999 -11388.999 306.67132 306.67132 66747.508 66747.508 246.68472 246.68472 143000 -11225.467 -11225.467 -11389.799 -11389.799 317.91065 317.91065 66768.224 66768.224 100.82262 100.82262 Loop time of 51.1112 on 1 procs for 1000 steps with 4000 atoms Performance: 1.690 ns/day, 14.198 hours/ns, 19.565 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.613 | 50.613 | 50.613 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12967 | 0.12967 | 0.12967 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3452 | 0.3452 | 0.3452 | 0.0 | 0.68 Other | | 0.02296 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58617e+06 ave 1.58617e+06 max 1.58617e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586170 Ave neighs/atom = 396.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.406958415063, Press = -0.0817371843193604 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -11225.467 -11225.467 -11389.799 -11389.799 317.91065 317.91065 66768.224 66768.224 100.82262 100.82262 144000 -11228.625 -11228.625 -11389.826 -11389.826 311.85349 311.85349 66787.443 66787.443 -157.16558 -157.16558 Loop time of 60.3726 on 1 procs for 1000 steps with 4000 atoms Performance: 1.431 ns/day, 16.770 hours/ns, 16.564 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 | 59.813 | 59.813 | 59.813 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24979 | 0.24979 | 0.24979 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2871 | 0.2871 | 0.2871 | 0.0 | 0.48 Other | | 0.02304 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58525e+06 ave 1.58525e+06 max 1.58525e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585254 Ave neighs/atom = 396.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.404894363978, Press = -0.00522124938823357 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -11228.625 -11228.625 -11389.826 -11389.826 311.85349 311.85349 66787.443 66787.443 -157.16558 -157.16558 145000 -11225.898 -11225.898 -11387.555 -11387.555 312.73596 312.73596 66777.632 66777.632 22.780191 22.780191 Loop time of 50.088 on 1 procs for 1000 steps with 4000 atoms Performance: 1.725 ns/day, 13.913 hours/ns, 19.965 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.667 | 49.667 | 49.667 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13231 | 0.13231 | 0.13231 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26516 | 0.26516 | 0.26516 | 0.0 | 0.53 Other | | 0.02395 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58395e+06 ave 1.58395e+06 max 1.58395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583948 Ave neighs/atom = 395.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.39017531436, Press = 0.0106555596973764 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -11225.898 -11225.898 -11387.555 -11387.555 312.73596 312.73596 66777.632 66777.632 22.780191 22.780191 146000 -11226.096 -11226.096 -11390.699 -11390.699 318.43522 318.43522 66782.724 66782.724 -97.334346 -97.334346 Loop time of 55.508 on 1 procs for 1000 steps with 4000 atoms Performance: 1.557 ns/day, 15.419 hours/ns, 18.015 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.043 | 55.043 | 55.043 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17616 | 0.17616 | 0.17616 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24513 | 0.24513 | 0.24513 | 0.0 | 0.44 Other | | 0.04332 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58433e+06 ave 1.58433e+06 max 1.58433e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584330 Ave neighs/atom = 396.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.395198712273, Press = -0.0490189545650141 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -11226.096 -11226.096 -11390.699 -11390.699 318.43522 318.43522 66782.724 66782.724 -97.334346 -97.334346 147000 -11219.414 -11219.414 -11386.803 -11386.803 323.82388 323.82388 66808.163 66808.163 -158.79967 -158.79967 Loop time of 61.1041 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.973 hours/ns, 16.366 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.515 | 60.515 | 60.515 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14922 | 0.14922 | 0.14922 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39695 | 0.39695 | 0.39695 | 0.0 | 0.65 Other | | 0.04295 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58443e+06 ave 1.58443e+06 max 1.58443e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584434 Ave neighs/atom = 396.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.403441104647, Press = 0.0233391747359205 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -11219.414 -11219.414 -11386.803 -11386.803 323.82388 323.82388 66808.163 66808.163 -158.79967 -158.79967 148000 -11229.031 -11229.031 -11389.844 -11389.844 311.10334 311.10334 66759.674 66759.674 145.57195 145.57195 Loop time of 61.3579 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.044 hours/ns, 16.298 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 | 60.859 | 60.859 | 60.859 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089713 | 0.089713 | 0.089713 | 0.0 | 0.15 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.34549 | 0.34549 | 0.34549 | 0.0 | 0.56 Other | | 0.06331 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58373e+06 ave 1.58373e+06 max 1.58373e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583734 Ave neighs/atom = 395.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.40461584097, Press = -0.085976439543322 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -11229.031 -11229.031 -11389.844 -11389.844 311.10334 311.10334 66759.674 66759.674 145.57195 145.57195 149000 -11228.715 -11228.715 -11389.054 -11389.054 310.18541 310.18541 66816.216 66816.216 -449.5886 -449.5886 Loop time of 61.5541 on 1 procs for 1000 steps with 4000 atoms Performance: 1.404 ns/day, 17.098 hours/ns, 16.246 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 | 60.915 | 60.915 | 60.915 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17042 | 0.17042 | 0.17042 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42579 | 0.42579 | 0.42579 | 0.0 | 0.69 Other | | 0.0433 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58477e+06 ave 1.58477e+06 max 1.58477e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584770 Ave neighs/atom = 396.192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.406288270244, Press = -0.011756331011292 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -11228.715 -11228.715 -11389.054 -11389.054 310.18541 310.18541 66816.216 66816.216 -449.5886 -449.5886 150000 -11224.18 -11224.18 -11386.151 -11386.151 313.34346 313.34346 66727.978 66727.978 657.21121 657.21121 Loop time of 66.0029 on 1 procs for 1000 steps with 4000 atoms Performance: 1.309 ns/day, 18.334 hours/ns, 15.151 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.508 | 65.508 | 65.508 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12593 | 0.12593 | 0.12593 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32613 | 0.32613 | 0.32613 | 0.0 | 0.49 Other | | 0.04286 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5835e+06 ave 1.5835e+06 max 1.5835e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583496 Ave neighs/atom = 395.874 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.402816959416, Press = 0.116927377818046 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -11224.18 -11224.18 -11386.151 -11386.151 313.34346 313.34346 66727.978 66727.978 657.21121 657.21121 151000 -11226.511 -11226.511 -11388.942 -11388.942 314.23289 314.23289 66785.49 66785.49 -96.237048 -96.237048 Loop time of 74.6135 on 1 procs for 1000 steps with 4000 atoms Performance: 1.158 ns/day, 20.726 hours/ns, 13.402 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 | 74.034 | 74.034 | 74.034 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12942 | 0.12942 | 0.12942 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40707 | 0.40707 | 0.40707 | 0.0 | 0.55 Other | | 0.04318 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58639e+06 ave 1.58639e+06 max 1.58639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586392 Ave neighs/atom = 396.598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.414266086123, Press = -0.284819351649591 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -11226.511 -11226.511 -11388.942 -11388.942 314.23289 314.23289 66785.49 66785.49 -96.237048 -96.237048 152000 -11222.368 -11222.368 -11384.791 -11384.791 314.2189 314.2189 66862.748 66862.748 -789.61117 -789.61117 Loop time of 73.2478 on 1 procs for 1000 steps with 4000 atoms Performance: 1.180 ns/day, 20.347 hours/ns, 13.652 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.729 | 72.729 | 72.729 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14988 | 0.14988 | 0.14988 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34602 | 0.34602 | 0.34602 | 0.0 | 0.47 Other | | 0.02337 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58446e+06 ave 1.58446e+06 max 1.58446e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584458 Ave neighs/atom = 396.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.419207458878, Press = 0.131493293329715 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -11222.368 -11222.368 -11384.791 -11384.791 314.2189 314.2189 66862.748 66862.748 -789.61117 -789.61117 153000 -11225.911 -11225.911 -11387.283 -11387.283 312.18462 312.18462 66690.244 66690.244 985.8381 985.8381 Loop time of 71.2907 on 1 procs for 1000 steps with 4000 atoms Performance: 1.212 ns/day, 19.803 hours/ns, 14.027 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 | 70.692 | 70.692 | 70.692 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14942 | 0.14942 | 0.14942 | 0.0 | 0.21 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.36652 | 0.36652 | 0.36652 | 0.0 | 0.51 Other | | 0.08314 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58191e+06 ave 1.58191e+06 max 1.58191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581912 Ave neighs/atom = 395.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.415608119089, Press = -0.00975140785184735 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -11225.911 -11225.911 -11387.283 -11387.283 312.18462 312.18462 66690.244 66690.244 985.8381 985.8381 154000 -11227.575 -11227.575 -11389.7 -11389.7 313.64173 313.64173 66814.249 66814.249 -441.7365 -441.7365 Loop time of 62.8486 on 1 procs for 1000 steps with 4000 atoms Performance: 1.375 ns/day, 17.458 hours/ns, 15.911 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.398 | 62.398 | 62.398 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13987 | 0.13987 | 0.13987 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.2669 | 0.2669 | 0.2669 | 0.0 | 0.42 Other | | 0.04333 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58806e+06 ave 1.58806e+06 max 1.58806e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588056 Ave neighs/atom = 397.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.417320437358, Press = -0.155333831490648 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -11227.575 -11227.575 -11389.7 -11389.7 313.64173 313.64173 66814.249 66814.249 -441.7365 -441.7365 155000 -11219.659 -11219.659 -11385.929 -11385.929 321.66121 321.66121 66815.034 66815.034 -233.61993 -233.61993 Loop time of 60.5366 on 1 procs for 1000 steps with 4000 atoms Performance: 1.427 ns/day, 16.816 hours/ns, 16.519 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.996 | 59.996 | 59.996 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13037 | 0.13037 | 0.13037 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36692 | 0.36692 | 0.36692 | 0.0 | 0.61 Other | | 0.04334 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58335e+06 ave 1.58335e+06 max 1.58335e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583346 Ave neighs/atom = 395.837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.426934726376, Press = 0.0319143625217293 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -11219.659 -11219.659 -11385.929 -11385.929 321.66121 321.66121 66815.034 66815.034 -233.61993 -233.61993 156000 -11227.16 -11227.16 -11387.411 -11387.411 310.01798 310.01798 66756.848 66756.848 271.77235 271.77235 Loop time of 56.3441 on 1 procs for 1000 steps with 4000 atoms Performance: 1.533 ns/day, 15.651 hours/ns, 17.748 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.944 | 55.944 | 55.944 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15081 | 0.15081 | 0.15081 | 0.0 | 0.27 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.206 | 0.206 | 0.206 | 0.0 | 0.37 Other | | 0.04292 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58349e+06 ave 1.58349e+06 max 1.58349e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583490 Ave neighs/atom = 395.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.429884174875, Press = -0.0696080661864085 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -11227.16 -11227.16 -11387.411 -11387.411 310.01798 310.01798 66756.848 66756.848 271.77235 271.77235 157000 -11224.01 -11224.01 -11385.193 -11385.193 311.81906 311.81906 66822.682 66822.682 -357.05339 -357.05339 Loop time of 48.2647 on 1 procs for 1000 steps with 4000 atoms Performance: 1.790 ns/day, 13.407 hours/ns, 20.719 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.887 | 47.887 | 47.887 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14938 | 0.14938 | 0.14938 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20532 | 0.20532 | 0.20532 | 0.0 | 0.43 Other | | 0.02298 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58507e+06 ave 1.58507e+06 max 1.58507e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585068 Ave neighs/atom = 396.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.423478851803, Press = -0.099946636080729 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -11224.01 -11224.01 -11385.193 -11385.193 311.81906 311.81906 66822.682 66822.682 -357.05339 -357.05339 158000 -11231.944 -11231.944 -11389.459 -11389.459 304.72328 304.72328 66727.584 66727.584 436.88748 436.88748 Loop time of 53.6386 on 1 procs for 1000 steps with 4000 atoms Performance: 1.611 ns/day, 14.900 hours/ns, 18.643 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 | 53.16 | 53.16 | 53.16 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14974 | 0.14974 | 0.14974 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28546 | 0.28546 | 0.28546 | 0.0 | 0.53 Other | | 0.04296 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58325e+06 ave 1.58325e+06 max 1.58325e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583252 Ave neighs/atom = 395.813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.409353830755, Press = 0.142429225739705 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -11231.944 -11231.944 -11389.459 -11389.459 304.72328 304.72328 66727.584 66727.584 436.88748 436.88748 159000 -11224.536 -11224.536 -11388.641 -11388.641 317.4735 317.4735 66736.234 66736.234 486.0633 486.0633 Loop time of 49.1586 on 1 procs for 1000 steps with 4000 atoms Performance: 1.758 ns/day, 13.655 hours/ns, 20.342 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.821 | 48.821 | 48.821 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089451 | 0.089451 | 0.089451 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22559 | 0.22559 | 0.22559 | 0.0 | 0.46 Other | | 0.02295 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58632e+06 ave 1.58632e+06 max 1.58632e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586320 Ave neighs/atom = 396.58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.397791996767, Press = -0.275880503638338 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -11224.536 -11224.536 -11388.641 -11388.641 317.4735 317.4735 66736.234 66736.234 486.0633 486.0633 160000 -11230.096 -11230.096 -11388.398 -11388.398 306.24639 306.24639 66866.13 66866.13 -1020.8691 -1020.8691 Loop time of 44.7894 on 1 procs for 1000 steps with 4000 atoms Performance: 1.929 ns/day, 12.441 hours/ns, 22.327 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.441 | 44.441 | 44.441 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070237 | 0.070237 | 0.070237 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23514 | 0.23514 | 0.23514 | 0.0 | 0.52 Other | | 0.04294 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58648e+06 ave 1.58648e+06 max 1.58648e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586484 Ave neighs/atom = 396.621 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.385457750753, Press = -0.018223147413307 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -11230.096 -11230.096 -11388.398 -11388.398 306.24639 306.24639 66866.13 66866.13 -1020.8691 -1020.8691 161000 -11224.875 -11224.875 -11386.223 -11386.223 312.13918 312.13918 66717.302 66717.302 754.38415 754.38415 Loop time of 55.1149 on 1 procs for 1000 steps with 4000 atoms Performance: 1.568 ns/day, 15.310 hours/ns, 18.144 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.617 | 54.617 | 54.617 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17025 | 0.17025 | 0.17025 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28444 | 0.28444 | 0.28444 | 0.0 | 0.52 Other | | 0.04283 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10896 ave 10896 max 10896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58153e+06 ave 1.58153e+06 max 1.58153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581526 Ave neighs/atom = 395.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.38416464716, Press = 0.0664038058512627 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -11224.875 -11224.875 -11386.223 -11386.223 312.13918 312.13918 66717.302 66717.302 754.38415 754.38415 162000 -11229.392 -11229.392 -11387.14 -11387.14 305.17387 305.17387 66773.509 66773.509 45.780482 45.780482 Loop time of 59.4682 on 1 procs for 1000 steps with 4000 atoms Performance: 1.453 ns/day, 16.519 hours/ns, 16.816 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.818 | 58.818 | 58.818 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21975 | 0.21975 | 0.21975 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36788 | 0.36788 | 0.36788 | 0.0 | 0.62 Other | | 0.06293 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58714e+06 ave 1.58714e+06 max 1.58714e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587144 Ave neighs/atom = 396.786 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.379220721264, Press = -0.114410101422602 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -11229.392 -11229.392 -11387.14 -11387.14 305.17387 305.17387 66773.509 66773.509 45.780482 45.780482 163000 -11223.687 -11223.687 -11389.535 -11389.535 320.84413 320.84413 66810.386 66810.386 -346.09436 -346.09436 Loop time of 52.1474 on 1 procs for 1000 steps with 4000 atoms Performance: 1.657 ns/day, 14.485 hours/ns, 19.176 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.731 | 51.731 | 51.731 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10916 | 0.10916 | 0.10916 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.244 | 0.244 | 0.244 | 0.0 | 0.47 Other | | 0.06285 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58537e+06 ave 1.58537e+06 max 1.58537e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585368 Ave neighs/atom = 396.342 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.384934355911, Press = 0.0119714204107769 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -11223.687 -11223.687 -11389.535 -11389.535 320.84413 320.84413 66810.386 66810.386 -346.09436 -346.09436 164000 -11219.398 -11219.398 -11386.134 -11386.134 322.56253 322.56253 66756.162 66756.162 418.40871 418.40871 Loop time of 48.9531 on 1 procs for 1000 steps with 4000 atoms Performance: 1.765 ns/day, 13.598 hours/ns, 20.428 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.504 | 48.504 | 48.504 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14285 | 0.14285 | 0.14285 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28378 | 0.28378 | 0.28378 | 0.0 | 0.58 Other | | 0.02291 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58392e+06 ave 1.58392e+06 max 1.58392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583916 Ave neighs/atom = 395.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.383538476374, Press = 0.00512759287669429 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -11219.398 -11219.398 -11386.134 -11386.134 322.56253 322.56253 66756.162 66756.162 418.40871 418.40871 165000 -11227.434 -11227.434 -11388.675 -11388.675 311.93171 311.93171 66820.269 66820.269 -507.24327 -507.24327 Loop time of 58.6699 on 1 procs for 1000 steps with 4000 atoms Performance: 1.473 ns/day, 16.297 hours/ns, 17.045 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.275 | 58.275 | 58.275 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089155 | 0.089155 | 0.089155 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28261 | 0.28261 | 0.28261 | 0.0 | 0.48 Other | | 0.02276 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58574e+06 ave 1.58574e+06 max 1.58574e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585738 Ave neighs/atom = 396.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.39198750324, Press = -0.290798055139554 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -11227.434 -11227.434 -11388.675 -11388.675 311.93171 311.93171 66820.269 66820.269 -507.24327 -507.24327 166000 -11221.06 -11221.06 -11385.644 -11385.644 318.39987 318.39987 66855.061 66855.061 -677.81568 -677.81568 Loop time of 64.8736 on 1 procs for 1000 steps with 4000 atoms Performance: 1.332 ns/day, 18.020 hours/ns, 15.415 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 | 64.442 | 64.442 | 64.442 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12755 | 0.12755 | 0.12755 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22155 | 0.22155 | 0.22155 | 0.0 | 0.34 Other | | 0.08261 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58321e+06 ave 1.58321e+06 max 1.58321e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583210 Ave neighs/atom = 395.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.403501604986, Press = 0.255558542809789 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -11221.06 -11221.06 -11385.644 -11385.644 318.39987 318.39987 66855.061 66855.061 -677.81568 -677.81568 167000 -11226.451 -11226.451 -11389.345 -11389.345 315.12909 315.12909 66688.645 66688.645 953.79054 953.79054 Loop time of 62.4785 on 1 procs for 1000 steps with 4000 atoms Performance: 1.383 ns/day, 17.355 hours/ns, 16.006 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.036 | 62.036 | 62.036 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08788 | 0.08788 | 0.08788 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29165 | 0.29165 | 0.29165 | 0.0 | 0.47 Other | | 0.0626 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58197e+06 ave 1.58197e+06 max 1.58197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581972 Ave neighs/atom = 395.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.40732552169, Press = -0.0905671844603805 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -11226.451 -11226.451 -11389.345 -11389.345 315.12909 315.12909 66688.645 66688.645 953.79054 953.79054 168000 -11223.274 -11223.274 -11385.771 -11385.771 314.36194 314.36194 66840.9 66840.9 -551.38608 -551.38608 Loop time of 59.8586 on 1 procs for 1000 steps with 4000 atoms Performance: 1.443 ns/day, 16.627 hours/ns, 16.706 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 | 59.388 | 59.388 | 59.388 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1674 | 0.1674 | 0.1674 | 0.0 | 0.28 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.2606 | 0.2606 | 0.2606 | 0.0 | 0.44 Other | | 0.04226 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58786e+06 ave 1.58786e+06 max 1.58786e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587860 Ave neighs/atom = 396.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.419100856251, Press = -0.131995741787529 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -11223.274 -11223.274 -11385.771 -11385.771 314.36194 314.36194 66840.9 66840.9 -551.38608 -551.38608 169000 -11223.084 -11223.084 -11385.609 -11385.609 314.4166 314.4166 66778.024 66778.024 131.1182 131.1182 Loop time of 56.4732 on 1 procs for 1000 steps with 4000 atoms Performance: 1.530 ns/day, 15.687 hours/ns, 17.707 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.922 | 55.922 | 55.922 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10777 | 0.10777 | 0.10777 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41048 | 0.41048 | 0.41048 | 0.0 | 0.73 Other | | 0.03261 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58304e+06 ave 1.58304e+06 max 1.58304e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583040 Ave neighs/atom = 395.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.419065591794, Press = 0.100828839137753 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -11223.084 -11223.084 -11385.609 -11385.609 314.4166 314.4166 66778.024 66778.024 131.1182 131.1182 170000 -11227.351 -11227.351 -11390.678 -11390.678 315.96833 315.96833 66748.191 66748.191 254.23638 254.23638 Loop time of 53.834 on 1 procs for 1000 steps with 4000 atoms Performance: 1.605 ns/day, 14.954 hours/ns, 18.576 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.451 | 53.451 | 53.451 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14797 | 0.14797 | 0.14797 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.192 | 0.192 | 0.192 | 0.0 | 0.36 Other | | 0.04253 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58483e+06 ave 1.58483e+06 max 1.58483e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584826 Ave neighs/atom = 396.207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.407329253926, Press = -0.139487464170818 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -11227.351 -11227.351 -11390.678 -11390.678 315.96833 315.96833 66748.191 66748.191 254.23638 254.23638 171000 -11229.653 -11229.653 -11388.456 -11388.456 307.21363 307.21363 66834.116 66834.116 -683.44441 -683.44441 Loop time of 54.1636 on 1 procs for 1000 steps with 4000 atoms Performance: 1.595 ns/day, 15.045 hours/ns, 18.463 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.834 | 53.834 | 53.834 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10739 | 0.10739 | 0.10739 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19947 | 0.19947 | 0.19947 | 0.0 | 0.37 Other | | 0.02229 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58523e+06 ave 1.58523e+06 max 1.58523e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585230 Ave neighs/atom = 396.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.40026627283, Press = -0.0532931454567053 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -11229.653 -11229.653 -11388.456 -11388.456 307.21363 307.21363 66834.116 66834.116 -683.44441 -683.44441 172000 -11226.334 -11226.334 -11390.183 -11390.183 316.97741 316.97741 66699.494 66699.494 818.50671 818.50671 Loop time of 58.8657 on 1 procs for 1000 steps with 4000 atoms Performance: 1.468 ns/day, 16.352 hours/ns, 16.988 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 | 58.356 | 58.356 | 58.356 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10645 | 0.10645 | 0.10645 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36057 | 0.36057 | 0.36057 | 0.0 | 0.61 Other | | 0.04225 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58268e+06 ave 1.58268e+06 max 1.58268e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582684 Ave neighs/atom = 395.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.408530279104, Press = 0.211283623639084 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -11226.334 -11226.334 -11390.183 -11390.183 316.97741 316.97741 66699.494 66699.494 818.50671 818.50671 173000 -11224.877 -11224.877 -11385.947 -11385.947 311.60099 311.60099 66748.837 66748.837 410.51417 410.51417 Loop time of 59.1118 on 1 procs for 1000 steps with 4000 atoms Performance: 1.462 ns/day, 16.420 hours/ns, 16.917 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 | 58.644 | 58.644 | 58.644 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18679 | 0.18679 | 0.18679 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25892 | 0.25892 | 0.25892 | 0.0 | 0.44 Other | | 0.0222 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5875e+06 ave 1.5875e+06 max 1.5875e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587496 Ave neighs/atom = 396.874 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.41248655183, Press = -0.306798382642769 Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -11224.877 -11224.877 -11385.947 -11385.947 311.60099 311.60099 66748.837 66748.837 410.51417 410.51417 174000 -11226.841 -11226.841 -11388.491 -11388.491 312.72276 312.72276 66820.63 66820.63 -483.98751 -483.98751 Loop time of 59.079 on 1 procs for 1000 steps with 4000 atoms Performance: 1.462 ns/day, 16.411 hours/ns, 16.926 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 | 58.651 | 58.651 | 58.651 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086643 | 0.086643 | 0.086643 | 0.0 | 0.15 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.25909 | 0.25909 | 0.25909 | 0.0 | 0.44 Other | | 0.08225 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58594e+06 ave 1.58594e+06 max 1.58594e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585938 Ave neighs/atom = 396.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.423324530845, Press = 0.027469156237773 Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -11226.841 -11226.841 -11388.491 -11388.491 312.72276 312.72276 66820.63 66820.63 -483.98751 -483.98751 175000 -11222.74 -11222.74 -11386.37 -11386.37 316.55323 316.55323 66762.08 66762.08 282.49044 282.49044 Loop time of 58.9989 on 1 procs for 1000 steps with 4000 atoms Performance: 1.464 ns/day, 16.389 hours/ns, 16.949 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 | 58.551 | 58.551 | 58.551 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10659 | 0.10659 | 0.10659 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2986 | 0.2986 | 0.2986 | 0.0 | 0.51 Other | | 0.04219 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58309e+06 ave 1.58309e+06 max 1.58309e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583088 Ave neighs/atom = 395.772 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.42085759317, Press = -0.0180388085753451 Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -11222.74 -11222.74 -11386.37 -11386.37 316.55323 316.55323 66762.08 66762.08 282.49044 282.49044 176000 -11226.295 -11226.295 -11388.542 -11388.542 313.8781 313.8781 66797.809 66797.809 -226.82229 -226.82229 Loop time of 59.1993 on 1 procs for 1000 steps with 4000 atoms Performance: 1.459 ns/day, 16.444 hours/ns, 16.892 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 | 58.652 | 58.652 | 58.652 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14659 | 0.14659 | 0.14659 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33831 | 0.33831 | 0.33831 | 0.0 | 0.57 Other | | 0.0623 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58554e+06 ave 1.58554e+06 max 1.58554e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585536 Ave neighs/atom = 396.384 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.418520948295, Press = -0.10340201529067 Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -11226.295 -11226.295 -11388.542 -11388.542 313.8781 313.8781 66797.809 66797.809 -226.82229 -226.82229 177000 -11228.757 -11228.757 -11387.842 -11387.842 307.75976 307.75976 66783.059 66783.059 -54.013264 -54.013264 Loop time of 57.8687 on 1 procs for 1000 steps with 4000 atoms Performance: 1.493 ns/day, 16.075 hours/ns, 17.280 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.48 | 57.48 | 57.48 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087186 | 0.087186 | 0.087186 | 0.0 | 0.15 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.27968 | 0.27968 | 0.27968 | 0.0 | 0.48 Other | | 0.02224 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58428e+06 ave 1.58428e+06 max 1.58428e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584278 Ave neighs/atom = 396.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.4166148608, Press = 0.0184858199937694 Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -11228.757 -11228.757 -11387.842 -11387.842 307.75976 307.75976 66783.059 66783.059 -54.013264 -54.013264 178000 -11222.738 -11222.738 -11386.179 -11386.179 316.18778 316.18778 66740.712 66740.712 537.53384 537.53384 Loop time of 52.9623 on 1 procs for 1000 steps with 4000 atoms Performance: 1.631 ns/day, 14.712 hours/ns, 18.881 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.474 | 52.474 | 52.474 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1273 | 0.1273 | 0.1273 | 0.0 | 0.24 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.29866 | 0.29866 | 0.29866 | 0.0 | 0.56 Other | | 0.06215 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58445e+06 ave 1.58445e+06 max 1.58445e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584448 Ave neighs/atom = 396.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.409355147041, Press = -0.0794268409877495 Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -11222.738 -11222.738 -11386.179 -11386.179 316.18778 316.18778 66740.712 66740.712 537.53384 537.53384 179000 -11228.352 -11228.352 -11387.831 -11387.831 308.52151 308.52151 66845.985 66845.985 -761.49436 -761.49436 Loop time of 54.7744 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.215 hours/ns, 18.257 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.303 | 54.303 | 54.303 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08052 | 0.08052 | 0.08052 | 0.0 | 0.15 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.34826 | 0.34826 | 0.34826 | 0.0 | 0.64 Other | | 0.04229 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58633e+06 ave 1.58633e+06 max 1.58633e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586334 Ave neighs/atom = 396.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.413537590999, Press = -0.166256111581332 Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -11228.352 -11228.352 -11387.831 -11387.831 308.52151 308.52151 66845.985 66845.985 -761.49436 -761.49436 180000 -11222.666 -11222.666 -11387.705 -11387.705 319.28012 319.28012 66788.979 66788.979 -52.367725 -52.367725 Loop time of 53.1558 on 1 procs for 1000 steps with 4000 atoms Performance: 1.625 ns/day, 14.766 hours/ns, 18.813 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.689 | 52.689 | 52.689 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1276 | 0.1276 | 0.1276 | 0.0 | 0.24 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.31725 | 0.31725 | 0.31725 | 0.0 | 0.60 Other | | 0.02207 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58268e+06 ave 1.58268e+06 max 1.58268e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582676 Ave neighs/atom = 395.669 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.423891360472, Press = 0.225732078120198 Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -11222.666 -11222.666 -11387.705 -11387.705 319.28012 319.28012 66788.979 66788.979 -52.367725 -52.367725 181000 -11222.149 -11222.149 -11388.212 -11388.212 321.25854 321.25854 66709.277 66709.277 819.75126 819.75126 Loop time of 51.3275 on 1 procs for 1000 steps with 4000 atoms Performance: 1.683 ns/day, 14.258 hours/ns, 19.483 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.904 | 50.904 | 50.904 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13683 | 0.13683 | 0.13683 | 0.0 | 0.27 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.26431 | 0.26431 | 0.26431 | 0.0 | 0.51 Other | | 0.02225 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58433e+06 ave 1.58433e+06 max 1.58433e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584332 Ave neighs/atom = 396.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.425930364796, Press = -0.18156814894676 Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -11222.149 -11222.149 -11388.212 -11388.212 321.25854 321.25854 66709.277 66709.277 819.75126 819.75126 182000 -11226.68 -11226.68 -11385.958 -11385.958 308.13347 308.13347 66872.968 66872.968 -1009.1936 -1009.1936 Loop time of 51.182 on 1 procs for 1000 steps with 4000 atoms Performance: 1.688 ns/day, 14.217 hours/ns, 19.538 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.825 | 50.825 | 50.825 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066342 | 0.066342 | 0.066342 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26806 | 0.26806 | 0.26806 | 0.0 | 0.52 Other | | 0.02244 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58746e+06 ave 1.58746e+06 max 1.58746e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587462 Ave neighs/atom = 396.865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.424551300284, Press = -0.0912160078734377 Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -11226.68 -11226.68 -11385.958 -11385.958 308.13347 308.13347 66872.968 66872.968 -1009.1936 -1009.1936 183000 -11225.909 -11225.909 -11390.85 -11390.85 319.08901 319.08901 66740.711 66740.711 360.71426 360.71426 Loop time of 51.9972 on 1 procs for 1000 steps with 4000 atoms Performance: 1.662 ns/day, 14.444 hours/ns, 19.232 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.541 | 51.541 | 51.541 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17703 | 0.17703 | 0.17703 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23747 | 0.23747 | 0.23747 | 0.0 | 0.46 Other | | 0.04199 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58153e+06 ave 1.58153e+06 max 1.58153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581532 Ave neighs/atom = 395.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.424384483889, Press = 0.115858344639838 Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -11225.909 -11225.909 -11390.85 -11390.85 319.08901 319.08901 66740.711 66740.711 360.71426 360.71426 184000 -11223.62 -11223.62 -11386.102 -11386.102 314.33154 314.33154 66762.263 66762.263 284.9239 284.9239 Loop time of 51.4136 on 1 procs for 1000 steps with 4000 atoms Performance: 1.680 ns/day, 14.282 hours/ns, 19.450 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.886 | 50.886 | 50.886 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14701 | 0.14701 | 0.14701 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3185 | 0.3185 | 0.3185 | 0.0 | 0.62 Other | | 0.06232 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58577e+06 ave 1.58577e+06 max 1.58577e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585770 Ave neighs/atom = 396.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.420420911723, Press = -0.176676776539151 Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -11223.62 -11223.62 -11386.102 -11386.102 314.33154 314.33154 66762.263 66762.263 284.9239 284.9239 185000 -11225.655 -11225.655 -11387.123 -11387.123 312.36911 312.36911 66846.848 66846.848 -720.49352 -720.49352 Loop time of 49.6935 on 1 procs for 1000 steps with 4000 atoms Performance: 1.739 ns/day, 13.804 hours/ns, 20.123 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.387 | 49.387 | 49.387 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066294 | 0.066294 | 0.066294 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.19848 | 0.19848 | 0.19848 | 0.0 | 0.40 Other | | 0.04207 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58529e+06 ave 1.58529e+06 max 1.58529e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585292 Ave neighs/atom = 396.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.422133928708, Press = -0.0102009969259409 Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -11225.655 -11225.655 -11387.123 -11387.123 312.36911 312.36911 66846.848 66846.848 -720.49352 -720.49352 186000 -11220.983 -11220.983 -11385.993 -11385.993 319.22416 319.22416 66743.403 66743.403 532.57895 532.57895 Loop time of 53.4259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.617 ns/day, 14.841 hours/ns, 18.718 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.059 | 53.059 | 53.059 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10645 | 0.10645 | 0.10645 | 0.0 | 0.20 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.23831 | 0.23831 | 0.23831 | 0.0 | 0.45 Other | | 0.02233 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58245e+06 ave 1.58245e+06 max 1.58245e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582450 Ave neighs/atom = 395.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.420839752818, Press = 0.0262584450077787 Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -11220.983 -11220.983 -11385.993 -11385.993 319.22416 319.22416 66743.403 66743.403 532.57895 532.57895 187000 -11227.988 -11227.988 -11389.159 -11389.159 311.79607 311.79607 66795.311 66795.311 -237.14834 -237.14834 Loop time of 50.687 on 1 procs for 1000 steps with 4000 atoms Performance: 1.705 ns/day, 14.080 hours/ns, 19.729 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.377 | 50.377 | 50.377 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067973 | 0.067973 | 0.067973 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19997 | 0.19997 | 0.19997 | 0.0 | 0.39 Other | | 0.04224 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58615e+06 ave 1.58615e+06 max 1.58615e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586154 Ave neighs/atom = 396.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.42718484502, Press = -0.223948425637315 Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -11227.988 -11227.988 -11389.159 -11389.159 311.79607 311.79607 66795.311 66795.311 -237.14834 -237.14834 188000 -11222.789 -11222.789 -11386.391 -11386.391 316.5004 316.5004 66863.554 66863.554 -849.78431 -849.78431 Loop time of 52.0066 on 1 procs for 1000 steps with 4000 atoms Performance: 1.661 ns/day, 14.446 hours/ns, 19.228 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.576 | 51.576 | 51.576 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12737 | 0.12737 | 0.12737 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26056 | 0.26056 | 0.26056 | 0.0 | 0.50 Other | | 0.04254 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5841e+06 ave 1.5841e+06 max 1.5841e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584100 Ave neighs/atom = 396.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.437282269786, Press = 0.141352361207782 Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -11222.789 -11222.789 -11386.391 -11386.391 316.5004 316.5004 66863.554 66863.554 -849.78431 -849.78431 189000 -11223.472 -11223.472 -11385.293 -11385.293 313.05324 313.05324 66649.92 66649.92 1540.5183 1540.5183 Loop time of 51.2808 on 1 procs for 1000 steps with 4000 atoms Performance: 1.685 ns/day, 14.245 hours/ns, 19.500 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.742 | 50.742 | 50.742 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13686 | 0.13686 | 0.13686 | 0.0 | 0.27 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.35902 | 0.35902 | 0.35902 | 0.0 | 0.70 Other | | 0.04258 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58206e+06 ave 1.58206e+06 max 1.58206e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582064 Ave neighs/atom = 395.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.439512195039, Press = -0.022596144286482 Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -11223.472 -11223.472 -11385.293 -11385.293 313.05324 313.05324 66649.92 66649.92 1540.5183 1540.5183 190000 -11227.457 -11227.457 -11388.104 -11388.104 310.78104 310.78104 66808.461 66808.461 -330.3708 -330.3708 Loop time of 45.4979 on 1 procs for 1000 steps with 4000 atoms Performance: 1.899 ns/day, 12.638 hours/ns, 21.979 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.149 | 45.149 | 45.149 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086719 | 0.086719 | 0.086719 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23962 | 0.23962 | 0.23962 | 0.0 | 0.53 Other | | 0.02228 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58938e+06 ave 1.58938e+06 max 1.58938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589376 Ave neighs/atom = 397.344 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.437109901458, Press = -0.133913591458238 Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -11227.457 -11227.457 -11388.104 -11388.104 310.78104 310.78104 66808.461 66808.461 -330.3708 -330.3708 191000 -11222.317 -11222.317 -11385.333 -11385.333 315.36563 315.36563 66800.305 66800.305 -90.384881 -90.384881 Loop time of 45.0247 on 1 procs for 1000 steps with 4000 atoms Performance: 1.919 ns/day, 12.507 hours/ns, 22.210 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.734 | 44.734 | 44.734 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08743 | 0.08743 | 0.08743 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18115 | 0.18115 | 0.18115 | 0.0 | 0.40 Other | | 0.02244 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58331e+06 ave 1.58331e+06 max 1.58331e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583308 Ave neighs/atom = 395.827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.447624960189, Press = -0.00251714403194716 Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -11222.317 -11222.317 -11385.333 -11385.333 315.36563 315.36563 66800.305 66800.305 -90.384881 -90.384881 192000 -11226.083 -11226.083 -11383.272 -11383.272 304.09355 304.09355 66746.068 66746.068 523.03219 523.03219 Loop time of 41.8297 on 1 procs for 1000 steps with 4000 atoms Performance: 2.066 ns/day, 11.619 hours/ns, 23.906 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.484 | 41.484 | 41.484 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086824 | 0.086824 | 0.086824 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21925 | 0.21925 | 0.21925 | 0.0 | 0.52 Other | | 0.03939 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58472e+06 ave 1.58472e+06 max 1.58472e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584722 Ave neighs/atom = 396.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.442817782839, Press = -0.054314409422807 Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -11226.083 -11226.083 -11383.272 -11383.272 304.09355 304.09355 66746.068 66746.068 523.03219 523.03219 193000 -11228.01 -11228.01 -11388.303 -11388.303 310.098 310.098 66822.822 66822.822 -513.38623 -513.38623 Loop time of 49.5159 on 1 procs for 1000 steps with 4000 atoms Performance: 1.745 ns/day, 13.754 hours/ns, 20.196 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.159 | 49.159 | 49.159 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.111 | 0.111 | 0.111 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22315 | 0.22315 | 0.22315 | 0.0 | 0.45 Other | | 0.0226 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58638e+06 ave 1.58638e+06 max 1.58638e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586376 Ave neighs/atom = 396.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.448245470575, Press = -0.115422446299577 Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -11228.01 -11228.01 -11388.303 -11388.303 310.098 310.098 66822.822 66822.822 -513.38623 -513.38623 194000 -11228.534 -11228.534 -11389.869 -11389.869 312.11368 312.11368 66763.222 66763.222 113.76465 113.76465 Loop time of 50.2795 on 1 procs for 1000 steps with 4000 atoms Performance: 1.718 ns/day, 13.967 hours/ns, 19.889 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.884 | 49.884 | 49.884 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12806 | 0.12806 | 0.12806 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24446 | 0.24446 | 0.24446 | 0.0 | 0.49 Other | | 0.02261 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58315e+06 ave 1.58315e+06 max 1.58315e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583152 Ave neighs/atom = 395.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.460713658103, Press = 0.140287323367689 Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -11228.534 -11228.534 -11389.869 -11389.869 312.11368 312.11368 66763.222 66763.222 113.76465 113.76465 195000 -11230.691 -11230.691 -11387.975 -11387.975 304.27587 304.27587 66701.512 66701.512 783.94761 783.94761 Loop time of 48.5466 on 1 procs for 1000 steps with 4000 atoms Performance: 1.780 ns/day, 13.485 hours/ns, 20.599 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.144 | 48.144 | 48.144 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13786 | 0.13786 | 0.13786 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24192 | 0.24192 | 0.24192 | 0.0 | 0.50 Other | | 0.02268 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58484e+06 ave 1.58484e+06 max 1.58484e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584844 Ave neighs/atom = 396.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.458681223307, Press = -0.181742796026436 Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -11230.691 -11230.691 -11387.975 -11387.975 304.27587 304.27587 66701.512 66701.512 783.94761 783.94761 196000 -11224.73 -11224.73 -11387.253 -11387.253 314.41183 314.41183 66875.081 66875.081 -1013.803 -1013.803 Loop time of 49.8598 on 1 procs for 1000 steps with 4000 atoms Performance: 1.733 ns/day, 13.850 hours/ns, 20.056 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.426 | 49.426 | 49.426 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12843 | 0.12843 | 0.12843 | 0.0 | 0.26 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.28246 | 0.28246 | 0.28246 | 0.0 | 0.57 Other | | 0.0228 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58747e+06 ave 1.58747e+06 max 1.58747e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587470 Ave neighs/atom = 396.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.448439991687, Press = -0.0661183755663047 Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -11224.73 -11224.73 -11387.253 -11387.253 314.41183 314.41183 66875.081 66875.081 -1013.803 -1013.803 197000 -11224.092 -11224.092 -11385.945 -11385.945 313.11565 313.11565 66740.111 66740.111 521.93725 521.93725 Loop time of 49.1791 on 1 procs for 1000 steps with 4000 atoms Performance: 1.757 ns/day, 13.661 hours/ns, 20.334 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.606 | 48.606 | 48.606 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088643 | 0.088643 | 0.088643 | 0.0 | 0.18 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.4012 | 0.4012 | 0.4012 | 0.0 | 0.82 Other | | 0.08289 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58144e+06 ave 1.58144e+06 max 1.58144e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581436 Ave neighs/atom = 395.359 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.442237154555, Press = 0.0755367944992982 Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -11224.092 -11224.092 -11385.945 -11385.945 313.11565 313.11565 66740.111 66740.111 521.93725 521.93725 198000 -11227.297 -11227.297 -11388.985 -11388.985 312.79579 312.79579 66757.25 66757.25 210.1833 210.1833 Loop time of 50.842 on 1 procs for 1000 steps with 4000 atoms Performance: 1.699 ns/day, 14.123 hours/ns, 19.669 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.406 | 50.406 | 50.406 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1488 | 0.1488 | 0.1488 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26474 | 0.26474 | 0.26474 | 0.0 | 0.52 Other | | 0.02294 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58646e+06 ave 1.58646e+06 max 1.58646e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586460 Ave neighs/atom = 396.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.437177746835, Press = -0.170391325070818 Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -11227.297 -11227.297 -11388.985 -11388.985 312.79579 312.79579 66757.25 66757.25 210.1833 210.1833 199000 -11220.73 -11220.73 -11388.705 -11388.705 324.9582 324.9582 66842.239 66842.239 -648.60079 -648.60079 Loop time of 44.5411 on 1 procs for 1000 steps with 4000 atoms Performance: 1.940 ns/day, 12.373 hours/ns, 22.451 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 | 44.156 | 44.156 | 44.156 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098468 | 0.098468 | 0.098468 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24322 | 0.24322 | 0.24322 | 0.0 | 0.55 Other | | 0.04337 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58525e+06 ave 1.58525e+06 max 1.58525e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585250 Ave neighs/atom = 396.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.445154344107, Press = -0.0177864904848865 Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -11220.73 -11220.73 -11388.705 -11388.705 324.9582 324.9582 66842.239 66842.239 -648.60079 -648.60079 200000 -11226.177 -11226.177 -11386.554 -11386.554 310.26137 310.26137 66733.951 66733.951 542.97399 542.97399 Loop time of 46.7617 on 1 procs for 1000 steps with 4000 atoms Performance: 1.848 ns/day, 12.989 hours/ns, 21.385 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.34 | 46.34 | 46.34 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14765 | 0.14765 | 0.14765 | 0.0 | 0.32 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.25205 | 0.25205 | 0.25205 | 0.0 | 0.54 Other | | 0.02249 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58274e+06 ave 1.58274e+06 max 1.58274e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582738 Ave neighs/atom = 395.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.442356274826, Press = -0.0142936686045074 Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -11226.177 -11226.177 -11386.554 -11386.554 310.26137 310.26137 66733.951 66733.951 542.97399 542.97399 201000 -11225.075 -11225.075 -11386.66 -11386.66 312.59562 312.59562 66805.497 66805.497 -242.37128 -242.37128 Loop time of 44.5705 on 1 procs for 1000 steps with 4000 atoms Performance: 1.939 ns/day, 12.381 hours/ns, 22.436 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 | 44.147 | 44.147 | 44.147 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11815 | 0.11815 | 0.11815 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28229 | 0.28229 | 0.28229 | 0.0 | 0.63 Other | | 0.02262 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58661e+06 ave 1.58661e+06 max 1.58661e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586614 Ave neighs/atom = 396.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.435423645397, Press = -0.199928175017286 Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -11225.075 -11225.075 -11386.66 -11386.66 312.59562 312.59562 66805.497 66805.497 -242.37128 -242.37128 202000 -11226.215 -11226.215 -11387.339 -11387.339 311.70456 311.70456 66844.843 66844.843 -693.1662 -693.1662 Loop time of 54.9638 on 1 procs for 1000 steps with 4000 atoms Performance: 1.572 ns/day, 15.268 hours/ns, 18.194 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 | 54.549 | 54.549 | 54.549 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082646 | 0.082646 | 0.082646 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28886 | 0.28886 | 0.28886 | 0.0 | 0.53 Other | | 0.04279 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58385e+06 ave 1.58385e+06 max 1.58385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583848 Ave neighs/atom = 395.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.426003322145, Press = 0.214427295179193 Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -11226.215 -11226.215 -11387.339 -11387.339 311.70456 311.70456 66844.843 66844.843 -693.1662 -693.1662 203000 -11222.859 -11222.859 -11387.846 -11387.846 319.17963 319.17963 66675.385 66675.385 1201.9627 1201.9627 Loop time of 54.279 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.078 hours/ns, 18.423 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.888 | 53.888 | 53.888 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10775 | 0.10775 | 0.10775 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24127 | 0.24127 | 0.24127 | 0.0 | 0.44 Other | | 0.04243 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58223e+06 ave 1.58223e+06 max 1.58223e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582234 Ave neighs/atom = 395.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.424949375194, Press = -0.107720181814389 Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -11222.859 -11222.859 -11387.846 -11387.846 319.17963 319.17963 66675.385 66675.385 1201.9627 1201.9627 204000 -11226.37 -11226.37 -11388.043 -11388.043 312.76879 312.76879 66836.736 66836.736 -637.8621 -637.8621 Loop time of 52.4524 on 1 procs for 1000 steps with 4000 atoms Performance: 1.647 ns/day, 14.570 hours/ns, 19.065 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.972 | 51.972 | 51.972 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14764 | 0.14764 | 0.14764 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31049 | 0.31049 | 0.31049 | 0.0 | 0.59 Other | | 0.02259 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58835e+06 ave 1.58835e+06 max 1.58835e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588350 Ave neighs/atom = 397.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.424030114387, Press = -0.12762202262753 Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -11226.37 -11226.37 -11388.043 -11388.043 312.76879 312.76879 66836.736 66836.736 -637.8621 -637.8621 205000 -11222.527 -11222.527 -11385.646 -11385.646 315.56599 315.56599 66786.811 66786.811 32.776286 32.776286 Loop time of 50.8322 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.120 hours/ns, 19.673 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.409 | 50.409 | 50.409 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088412 | 0.088412 | 0.088412 | 0.0 | 0.17 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.29221 | 0.29221 | 0.29221 | 0.0 | 0.57 Other | | 0.0426 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5827e+06 ave 1.5827e+06 max 1.5827e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582704 Ave neighs/atom = 395.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.42302805318, Press = 0.0798581257550309 Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -11222.527 -11222.527 -11385.646 -11385.646 315.56599 315.56599 66786.811 66786.811 32.776286 32.776286 206000 -11224.193 -11224.193 -11386.712 -11386.712 314.40356 314.40356 66727.563 66727.563 648.10076 648.10076 Loop time of 59.2377 on 1 procs for 1000 steps with 4000 atoms Performance: 1.459 ns/day, 16.455 hours/ns, 16.881 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.685 | 58.685 | 58.685 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12833 | 0.12833 | 0.12833 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38202 | 0.38202 | 0.38202 | 0.0 | 0.64 Other | | 0.04259 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58432e+06 ave 1.58432e+06 max 1.58432e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584316 Ave neighs/atom = 396.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.418772451854, Press = -0.138702640937572 Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -11224.193 -11224.193 -11386.712 -11386.712 314.40356 314.40356 66727.563 66727.563 648.10076 648.10076 207000 -11224.159 -11224.159 -11388.669 -11388.669 318.25587 318.25587 66886.708 66886.708 -1187.38 -1187.38 Loop time of 69.2846 on 1 procs for 1000 steps with 4000 atoms Performance: 1.247 ns/day, 19.246 hours/ns, 14.433 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.61 | 68.61 | 68.61 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18881 | 0.18881 | 0.18881 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36286 | 0.36286 | 0.36286 | 0.0 | 0.52 Other | | 0.1225 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58691e+06 ave 1.58691e+06 max 1.58691e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586912 Ave neighs/atom = 396.728 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.41172289648, Press = -0.0848418741197127 Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -11224.159 -11224.159 -11388.669 -11388.669 318.25587 318.25587 66886.708 66886.708 -1187.38 -1187.38 208000 -11231.518 -11231.518 -11391.608 -11391.608 309.70543 309.70543 66686.241 66686.241 840.17386 840.17386 Loop time of 66.0562 on 1 procs for 1000 steps with 4000 atoms Performance: 1.308 ns/day, 18.349 hours/ns, 15.139 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.364 | 65.364 | 65.364 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16835 | 0.16835 | 0.16835 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45137 | 0.45137 | 0.45137 | 0.0 | 0.68 Other | | 0.07277 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58121e+06 ave 1.58121e+06 max 1.58121e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581212 Ave neighs/atom = 395.303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.403151621464, Press = 0.157859872150695 Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -11231.518 -11231.518 -11391.608 -11391.608 309.70543 309.70543 66686.241 66686.241 840.17386 840.17386 209000 -11226.583 -11226.583 -11386.891 -11386.891 310.12718 310.12718 66765.737 66765.737 177.56635 177.56635 Loop time of 64.0278 on 1 procs for 1000 steps with 4000 atoms Performance: 1.349 ns/day, 17.786 hours/ns, 15.618 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.365 | 63.365 | 63.365 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14836 | 0.14836 | 0.14836 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45134 | 0.45134 | 0.45134 | 0.0 | 0.70 Other | | 0.06282 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58747e+06 ave 1.58747e+06 max 1.58747e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587474 Ave neighs/atom = 396.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.397895923888, Press = -0.221526901991323 Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -11226.583 -11226.583 -11386.891 -11386.891 310.12718 310.12718 66765.737 66765.737 177.56635 177.56635 210000 -11219.485 -11219.485 -11385.773 -11385.773 321.69487 321.69487 66843.839 66843.839 -544.44541 -544.44541 Loop time of 60.9194 on 1 procs for 1000 steps with 4000 atoms Performance: 1.418 ns/day, 16.922 hours/ns, 16.415 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.466 | 60.466 | 60.466 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10815 | 0.10815 | 0.10815 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32217 | 0.32217 | 0.32217 | 0.0 | 0.53 Other | | 0.02262 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5852e+06 ave 1.5852e+06 max 1.5852e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585204 Ave neighs/atom = 396.301 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.394807193607, Press = 0.0255625741318313 Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -11219.485 -11219.485 -11385.773 -11385.773 321.69487 321.69487 66843.839 66843.839 -544.44541 -544.44541 211000 -11225.892 -11225.892 -11388.629 -11388.629 314.82706 314.82706 66744.238 66744.238 386.43993 386.43993 Loop time of 61.7716 on 1 procs for 1000 steps with 4000 atoms Performance: 1.399 ns/day, 17.159 hours/ns, 16.189 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.282 | 61.282 | 61.282 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11324 | 0.11324 | 0.11324 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3135 | 0.3135 | 0.3135 | 0.0 | 0.51 Other | | 0.06276 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58273e+06 ave 1.58273e+06 max 1.58273e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582732 Ave neighs/atom = 395.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.40548446366, Press = -0.0202047146922493 Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -11225.892 -11225.892 -11388.629 -11388.629 314.82706 314.82706 66744.238 66744.238 386.43993 386.43993 212000 -11224.873 -11224.873 -11388.208 -11388.208 315.98283 315.98283 66795.628 66795.628 -144.92885 -144.92885 Loop time of 60.3746 on 1 procs for 1000 steps with 4000 atoms Performance: 1.431 ns/day, 16.771 hours/ns, 16.563 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.967 | 59.967 | 59.967 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1272 | 0.1272 | 0.1272 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25777 | 0.25777 | 0.25777 | 0.0 | 0.43 Other | | 0.02268 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58568e+06 ave 1.58568e+06 max 1.58568e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585684 Ave neighs/atom = 396.421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.4042992156, Press = -0.108593400244675 Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -11224.873 -11224.873 -11388.208 -11388.208 315.98283 315.98283 66795.628 66795.628 -144.92885 -144.92885 213000 -11226.603 -11226.603 -11388.502 -11388.502 313.20452 313.20452 66838.404 66838.404 -657.62771 -657.62771 Loop time of 60.8808 on 1 procs for 1000 steps with 4000 atoms Performance: 1.419 ns/day, 16.911 hours/ns, 16.426 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.403 | 60.403 | 60.403 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14973 | 0.14973 | 0.14973 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3059 | 0.3059 | 0.3059 | 0.0 | 0.50 Other | | 0.02243 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58423e+06 ave 1.58423e+06 max 1.58423e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584230 Ave neighs/atom = 396.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.39803607197, Press = 0.062864006412466 Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -11226.603 -11226.603 -11388.502 -11388.502 313.20452 313.20452 66838.404 66838.404 -657.62771 -657.62771 214000 -11222.175 -11222.175 -11387.443 -11387.443 319.72353 319.72353 66661.706 66661.706 1397.9924 1397.9924 Loop time of 60.5387 on 1 procs for 1000 steps with 4000 atoms Performance: 1.427 ns/day, 16.816 hours/ns, 16.518 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.945 | 59.945 | 59.945 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1594 | 0.1594 | 0.1594 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38209 | 0.38209 | 0.38209 | 0.0 | 0.63 Other | | 0.05257 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5826e+06 ave 1.5826e+06 max 1.5826e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582598 Ave neighs/atom = 395.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.391835924129, Press = -0.032758129569348 Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -11222.175 -11222.175 -11387.443 -11387.443 319.72353 319.72353 66661.706 66661.706 1397.9924 1397.9924 215000 -11226.151 -11226.151 -11389.804 -11389.804 316.598 316.598 66849.058 66849.058 -817.77036 -817.77036 Loop time of 60.2323 on 1 procs for 1000 steps with 4000 atoms Performance: 1.434 ns/day, 16.731 hours/ns, 16.602 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.705 | 59.705 | 59.705 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10867 | 0.10867 | 0.10867 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3861 | 0.3861 | 0.3861 | 0.0 | 0.64 Other | | 0.03251 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5891e+06 ave 1.5891e+06 max 1.5891e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589102 Ave neighs/atom = 397.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.394175238871, Press = -0.190158604559049 Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -11226.151 -11226.151 -11389.804 -11389.804 316.598 316.598 66849.058 66849.058 -817.77036 -817.77036 216000 -11227.033 -11227.033 -11387.212 -11387.212 309.87809 309.87809 66790.487 66790.487 -102.93115 -102.93115 Loop time of 60.6657 on 1 procs for 1000 steps with 4000 atoms Performance: 1.424 ns/day, 16.852 hours/ns, 16.484 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.143 | 60.143 | 60.143 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12871 | 0.12871 | 0.12871 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35105 | 0.35105 | 0.35105 | 0.0 | 0.58 Other | | 0.04285 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58202e+06 ave 1.58202e+06 max 1.58202e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582016 Ave neighs/atom = 395.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.401880973297, Press = 0.0543606799582779 Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -11227.033 -11227.033 -11387.212 -11387.212 309.87809 309.87809 66790.487 66790.487 -102.93115 -102.93115 217000 -11228.733 -11228.733 -11390.556 -11390.556 313.05727 313.05727 66741.843 66741.843 320.79284 320.79284 Loop time of 60.812 on 1 procs for 1000 steps with 4000 atoms Performance: 1.421 ns/day, 16.892 hours/ns, 16.444 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.248 | 60.248 | 60.248 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17549 | 0.17549 | 0.17549 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32565 | 0.32565 | 0.32565 | 0.0 | 0.54 Other | | 0.06255 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58439e+06 ave 1.58439e+06 max 1.58439e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584388 Ave neighs/atom = 396.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.407961534729, Press = -0.0630101828358309 Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -11228.733 -11228.733 -11390.556 -11390.556 313.05727 313.05727 66741.843 66741.843 320.79284 320.79284 218000 -11221.276 -11221.276 -11386.481 -11386.481 319.59971 319.59971 66826.268 66826.268 -387.08092 -387.08092 Loop time of 60.9403 on 1 procs for 1000 steps with 4000 atoms Performance: 1.418 ns/day, 16.928 hours/ns, 16.410 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.325 | 60.325 | 60.325 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1585 | 0.1585 | 0.1585 | 0.0 | 0.26 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.38197 | 0.38197 | 0.38197 | 0.0 | 0.63 Other | | 0.07445 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58559e+06 ave 1.58559e+06 max 1.58559e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585588 Ave neighs/atom = 396.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.413133283631, Press = -0.0909450440370449 Setting up Verlet run ... Unit style : metal Current step : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -11221.276 -11221.276 -11386.481 -11386.481 319.59971 319.59971 66826.268 66826.268 -387.08092 -387.08092 219000 -11228.335 -11228.335 -11390.373 -11390.373 313.4739 313.4739 66758.166 66758.166 157.67516 157.67516 Loop time of 67.7852 on 1 procs for 1000 steps with 4000 atoms Performance: 1.275 ns/day, 18.829 hours/ns, 14.752 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.235 | 67.235 | 67.235 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20176 | 0.20176 | 0.20176 | 0.0 | 0.30 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.29957 | 0.29957 | 0.29957 | 0.0 | 0.44 Other | | 0.04933 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58347e+06 ave 1.58347e+06 max 1.58347e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583468 Ave neighs/atom = 395.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.415238813006, Press = 0.12806981489234 Setting up Verlet run ... Unit style : metal Current step : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -11228.335 -11228.335 -11390.373 -11390.373 313.4739 313.4739 66758.166 66758.166 157.67516 157.67516 220000 -11225.141 -11225.141 -11387.616 -11387.616 314.31783 314.31783 66688.041 66688.041 1041.2383 1041.2383 Loop time of 70.7469 on 1 procs for 1000 steps with 4000 atoms Performance: 1.221 ns/day, 19.652 hours/ns, 14.135 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.247 | 70.247 | 70.247 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12737 | 0.12737 | 0.12737 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3304 | 0.3304 | 0.3304 | 0.0 | 0.47 Other | | 0.0423 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58513e+06 ave 1.58513e+06 max 1.58513e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585128 Ave neighs/atom = 396.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.412122317699, Press = -0.219417040367302 Setting up Verlet run ... Unit style : metal Current step : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -11225.141 -11225.141 -11387.616 -11387.616 314.31783 314.31783 66688.041 66688.041 1041.2383 1041.2383 221000 -11230.631 -11230.631 -11390.805 -11390.805 309.86862 309.86862 66849.076 66849.076 -895.23731 -895.23731 Loop time of 68.855 on 1 procs for 1000 steps with 4000 atoms Performance: 1.255 ns/day, 19.126 hours/ns, 14.523 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.375 | 68.375 | 68.375 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17722 | 0.17722 | 0.17722 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24077 | 0.24077 | 0.24077 | 0.0 | 0.35 Other | | 0.06225 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58769e+06 ave 1.58769e+06 max 1.58769e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587686 Ave neighs/atom = 396.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.410348722139, Press = -0.0620983884088222 Setting up Verlet run ... Unit style : metal Current step : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -11230.631 -11230.631 -11390.805 -11390.805 309.86862 309.86862 66849.076 66849.076 -895.23731 -895.23731 222000 -11224.403 -11224.403 -11388.221 -11388.221 316.91737 316.91737 66750.466 66750.466 350.65264 350.65264 Loop time of 69.144 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.207 hours/ns, 14.463 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.581 | 68.581 | 68.581 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1275 | 0.1275 | 0.1275 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37362 | 0.37362 | 0.37362 | 0.0 | 0.54 Other | | 0.06215 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58233e+06 ave 1.58233e+06 max 1.58233e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582326 Ave neighs/atom = 395.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.407992592445, Press = 0.0447655544708112 Setting up Verlet run ... Unit style : metal Current step : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -11224.403 -11224.403 -11388.221 -11388.221 316.91737 316.91737 66750.466 66750.466 350.65264 350.65264 223000 -11228.404 -11228.404 -11387.522 -11387.522 307.82447 307.82447 66756.562 66756.562 227.2317 227.2317 Loop time of 69.1478 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.208 hours/ns, 14.462 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 | 68.718 | 68.718 | 68.718 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10736 | 0.10736 | 0.10736 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28026 | 0.28026 | 0.28026 | 0.0 | 0.41 Other | | 0.04246 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58573e+06 ave 1.58573e+06 max 1.58573e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585730 Ave neighs/atom = 396.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.41117639657, Press = -0.106540514776334 Setting up Verlet run ... Unit style : metal Current step : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -11228.404 -11228.404 -11387.522 -11387.522 307.82447 307.82447 66756.562 66756.562 227.2317 227.2317 224000 -11221.755 -11221.755 -11385.917 -11385.917 317.58295 317.58295 66845.156 66845.156 -606.73151 -606.73151 Loop time of 69.186 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.218 hours/ns, 14.454 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 | 68.574 | 68.574 | 68.574 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14772 | 0.14772 | 0.14772 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42228 | 0.42228 | 0.42228 | 0.0 | 0.61 Other | | 0.04218 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58561e+06 ave 1.58561e+06 max 1.58561e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585612 Ave neighs/atom = 396.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.417714813978, Press = -0.041066787606253 Setting up Verlet run ... Unit style : metal Current step : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -11221.755 -11221.755 -11385.917 -11385.917 317.58295 317.58295 66845.156 66845.156 -606.73151 -606.73151 225000 -11226.557 -11226.557 -11386.648 -11386.648 309.70851 309.70851 66661.178 66661.178 1347.0956 1347.0956 Loop time of 70.1222 on 1 procs for 1000 steps with 4000 atoms Performance: 1.232 ns/day, 19.478 hours/ns, 14.261 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.657 | 69.657 | 69.657 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18205 | 0.18205 | 0.18205 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26085 | 0.26085 | 0.26085 | 0.0 | 0.37 Other | | 0.02237 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58297e+06 ave 1.58297e+06 max 1.58297e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582966 Ave neighs/atom = 395.741 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.423778915592, Press = 0.102609039343818 Setting up Verlet run ... Unit style : metal Current step : 225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -11226.557 -11226.557 -11386.648 -11386.648 309.70851 309.70851 66661.178 66661.178 1347.0956 1347.0956 226000 -11224.162 -11224.162 -11385.097 -11385.097 311.33996 311.33996 66802.703 66802.703 -139.92385 -139.92385 Loop time of 68.3026 on 1 procs for 1000 steps with 4000 atoms Performance: 1.265 ns/day, 18.973 hours/ns, 14.641 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.727 | 67.727 | 67.727 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13763 | 0.13763 | 0.13763 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37557 | 0.37557 | 0.37557 | 0.0 | 0.55 Other | | 0.0623 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58836e+06 ave 1.58836e+06 max 1.58836e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588358 Ave neighs/atom = 397.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.424159152205, Press = -0.270785576940195 Setting up Verlet run ... Unit style : metal Current step : 226000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -11224.162 -11224.162 -11385.097 -11385.097 311.33996 311.33996 66802.703 66802.703 -139.92385 -139.92385 227000 -11230.264 -11230.264 -11390.186 -11390.186 309.37866 309.37866 66822.97 66822.97 -606.5759 -606.5759 Loop time of 65.0928 on 1 procs for 1000 steps with 4000 atoms Performance: 1.327 ns/day, 18.081 hours/ns, 15.363 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 | 64.614 | 64.614 | 64.614 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11698 | 0.11698 | 0.11698 | 0.0 | 0.18 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.29929 | 0.29929 | 0.29929 | 0.0 | 0.46 Other | | 0.06265 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58433e+06 ave 1.58433e+06 max 1.58433e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584330 Ave neighs/atom = 396.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.417418281679, Press = 0.0652760486945857 Setting up Verlet run ... Unit style : metal Current step : 227000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -11230.264 -11230.264 -11390.186 -11390.186 309.37866 309.37866 66822.97 66822.97 -606.5759 -606.5759 228000 -11224.75 -11224.75 -11388.166 -11388.166 316.13834 316.13834 66729.365 66729.365 568.64013 568.64013 Loop time of 55.2412 on 1 procs for 1000 steps with 4000 atoms Performance: 1.564 ns/day, 15.345 hours/ns, 18.102 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.772 | 54.772 | 54.772 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14684 | 0.14684 | 0.14684 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28036 | 0.28036 | 0.28036 | 0.0 | 0.51 Other | | 0.04226 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58324e+06 ave 1.58324e+06 max 1.58324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583244 Ave neighs/atom = 395.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.410113732858, Press = -0.0459068383578233 Setting up Verlet run ... Unit style : metal Current step : 228000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -11224.75 -11224.75 -11388.166 -11388.166 316.13834 316.13834 66729.365 66729.365 568.64013 568.64013 229000 -11224.163 -11224.163 -11385.44 -11385.44 312.00176 312.00176 66823.922 66823.922 -404.84202 -404.84202 Loop time of 54.955 on 1 procs for 1000 steps with 4000 atoms Performance: 1.572 ns/day, 15.265 hours/ns, 18.197 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 | 54.551 | 54.551 | 54.551 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087363 | 0.087363 | 0.087363 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29385 | 0.29385 | 0.29385 | 0.0 | 0.53 Other | | 0.02233 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58648e+06 ave 1.58648e+06 max 1.58648e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586482 Ave neighs/atom = 396.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.403147981349, Press = -0.114171673889881 Setting up Verlet run ... Unit style : metal Current step : 229000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -11224.163 -11224.163 -11385.44 -11385.44 312.00176 312.00176 66823.922 66823.922 -404.84202 -404.84202 230000 -11227.189 -11227.189 -11391.005 -11391.005 316.91247 316.91247 66782.118 66782.118 -123.53602 -123.53602 Loop time of 53.8001 on 1 procs for 1000 steps with 4000 atoms Performance: 1.606 ns/day, 14.944 hours/ns, 18.587 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.421 | 53.421 | 53.421 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10194 | 0.10194 | 0.10194 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25508 | 0.25508 | 0.25508 | 0.0 | 0.47 Other | | 0.02227 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5835e+06 ave 1.5835e+06 max 1.5835e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583504 Ave neighs/atom = 395.876 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.402867300702, Press = 0.0516333478926013 Setting up Verlet run ... Unit style : metal Current step : 230000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -11227.189 -11227.189 -11391.005 -11391.005 316.91247 316.91247 66782.118 66782.118 -123.53602 -123.53602 231000 -11224.344 -11224.344 -11391.509 -11391.509 323.39115 323.39115 66727.691 66727.691 505.27628 505.27628 Loop time of 59.3329 on 1 procs for 1000 steps with 4000 atoms Performance: 1.456 ns/day, 16.481 hours/ns, 16.854 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.82 | 58.82 | 58.82 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10687 | 0.10687 | 0.10687 | 0.0 | 0.18 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.33371 | 0.33371 | 0.33371 | 0.0 | 0.56 Other | | 0.07243 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58428e+06 ave 1.58428e+06 max 1.58428e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584280 Ave neighs/atom = 396.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.395755869418, Press = -0.0934911037323403 Setting up Verlet run ... Unit style : metal Current step : 231000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -11224.344 -11224.344 -11391.509 -11391.509 323.39115 323.39115 66727.691 66727.691 505.27628 505.27628 232000 -11232.342 -11232.342 -11391.968 -11391.968 308.80731 308.80731 66831.995 66831.995 -800.65639 -800.65639 Loop time of 63.766 on 1 procs for 1000 steps with 4000 atoms Performance: 1.355 ns/day, 17.713 hours/ns, 15.682 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 | 63.356 | 63.356 | 63.356 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087744 | 0.087744 | 0.087744 | 0.0 | 0.14 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.29998 | 0.29998 | 0.29998 | 0.0 | 0.47 Other | | 0.02231 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5866e+06 ave 1.5866e+06 max 1.5866e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586598 Ave neighs/atom = 396.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.387668753455, Press = -0.0805189764657472 Setting up Verlet run ... Unit style : metal Current step : 232000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -11232.342 -11232.342 -11391.968 -11391.968 308.80731 308.80731 66831.995 66831.995 -800.65639 -800.65639 233000 -11225.256 -11225.256 -11389.276 -11389.276 317.30775 317.30775 66725.981 66725.981 556.88072 556.88072 Loop time of 66.04 on 1 procs for 1000 steps with 4000 atoms Performance: 1.308 ns/day, 18.344 hours/ns, 15.142 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 | 65.48 | 65.48 | 65.48 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16829 | 0.16829 | 0.16829 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33 | 0.33 | 0.33 | 0.0 | 0.50 Other | | 0.06208 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58315e+06 ave 1.58315e+06 max 1.58315e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583154 Ave neighs/atom = 395.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.381997346539, Press = 0.138757591769195 Setting up Verlet run ... Unit style : metal Current step : 233000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -11225.256 -11225.256 -11389.276 -11389.276 317.30775 317.30775 66725.981 66725.981 556.88072 556.88072 234000 -11225.008 -11225.008 -11385.079 -11385.079 309.66759 309.66759 66699.266 66699.266 976.89274 976.89274 Loop time of 64.165 on 1 procs for 1000 steps with 4000 atoms Performance: 1.347 ns/day, 17.824 hours/ns, 15.585 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 | 63.538 | 63.538 | 63.538 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10652 | 0.10652 | 0.10652 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43813 | 0.43813 | 0.43813 | 0.0 | 0.68 Other | | 0.08225 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58666e+06 ave 1.58666e+06 max 1.58666e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586662 Ave neighs/atom = 396.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.37309701727, Press = -0.313289292062928 Setting up Verlet run ... Unit style : metal Current step : 234000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -11225.008 -11225.008 -11385.079 -11385.079 309.66759 309.66759 66699.266 66699.266 976.89274 976.89274 235000 -11227.512 -11227.512 -11387.709 -11387.709 309.91091 309.91091 66859.695 66859.695 -900.76263 -900.76263 Loop time of 61.6254 on 1 procs for 1000 steps with 4000 atoms Performance: 1.402 ns/day, 17.118 hours/ns, 16.227 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.218 | 61.218 | 61.218 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10633 | 0.10633 | 0.10633 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25887 | 0.25887 | 0.25887 | 0.0 | 0.42 Other | | 0.04198 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58773e+06 ave 1.58773e+06 max 1.58773e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587732 Ave neighs/atom = 396.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.378219880692, Press = 0.00543293134509348 Setting up Verlet run ... Unit style : metal Current step : 235000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -11227.512 -11227.512 -11387.709 -11387.709 309.91091 309.91091 66859.695 66859.695 -900.76263 -900.76263 236000 -11219.564 -11219.564 -11383.415 -11383.415 316.98135 316.98135 66764.226 66764.226 378.43331 378.43331 Loop time of 62.7612 on 1 procs for 1000 steps with 4000 atoms Performance: 1.377 ns/day, 17.434 hours/ns, 15.933 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.232 | 62.232 | 62.232 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1968 | 0.1968 | 0.1968 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26005 | 0.26005 | 0.26005 | 0.0 | 0.41 Other | | 0.07224 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58183e+06 ave 1.58183e+06 max 1.58183e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581828 Ave neighs/atom = 395.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.384773378823, Press = 0.00457137424719992 Setting up Verlet run ... Unit style : metal Current step : 236000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -11219.564 -11219.564 -11383.415 -11383.415 316.98135 316.98135 66764.226 66764.226 378.43331 378.43331 237000 -11227.32 -11227.32 -11389.723 -11389.723 314.17845 314.17845 66784.949 66784.949 -107.01014 -107.01014 Loop time of 66.7684 on 1 procs for 1000 steps with 4000 atoms Performance: 1.294 ns/day, 18.547 hours/ns, 14.977 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 | 66.133 | 66.133 | 66.133 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1871 | 0.1871 | 0.1871 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36562 | 0.36562 | 0.36562 | 0.0 | 0.55 Other | | 0.08229 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58593e+06 ave 1.58593e+06 max 1.58593e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585934 Ave neighs/atom = 396.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.385719540152, Press = -0.101289933363547 Setting up Verlet run ... Unit style : metal Current step : 237000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -11227.32 -11227.32 -11389.723 -11389.723 314.17845 314.17845 66784.949 66784.949 -107.01014 -107.01014 238000 -11221.846 -11221.846 -11384.905 -11384.905 315.44907 315.44907 66834.44 66834.44 -423.00101 -423.00101 Loop time of 70.0927 on 1 procs for 1000 steps with 4000 atoms Performance: 1.233 ns/day, 19.470 hours/ns, 14.267 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.583 | 69.583 | 69.583 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10703 | 0.10703 | 0.10703 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36089 | 0.36089 | 0.36089 | 0.0 | 0.51 Other | | 0.04227 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58417e+06 ave 1.58417e+06 max 1.58417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584170 Ave neighs/atom = 396.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.393684299406, Press = 0.0310999411282209 Setting up Verlet run ... Unit style : metal Current step : 238000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -11221.846 -11221.846 -11384.905 -11384.905 315.44907 315.44907 66834.44 66834.44 -423.00101 -423.00101 239000 -11228.916 -11228.916 -11390.486 -11390.486 312.56786 312.56786 66628.324 66628.324 1552.2691 1552.2691 Loop time of 74.4625 on 1 procs for 1000 steps with 4000 atoms Performance: 1.160 ns/day, 20.684 hours/ns, 13.430 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.891 | 73.891 | 73.891 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17733 | 0.17733 | 0.17733 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33137 | 0.33137 | 0.33137 | 0.0 | 0.45 Other | | 0.0624 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58331e+06 ave 1.58331e+06 max 1.58331e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583310 Ave neighs/atom = 395.827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.394308627348, Press = -0.0411252522700697 Setting up Verlet run ... Unit style : metal Current step : 239000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -11228.916 -11228.916 -11390.486 -11390.486 312.56786 312.56786 66628.324 66628.324 1552.2691 1552.2691 240000 -11225.215 -11225.215 -11388.066 -11388.066 315.04665 315.04665 66881.951 66881.951 -1112.5917 -1112.5917 Loop time of 81.5782 on 1 procs for 1000 steps with 4000 atoms Performance: 1.059 ns/day, 22.661 hours/ns, 12.258 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.926 | 80.926 | 80.926 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14779 | 0.14779 | 0.14779 | 0.0 | 0.18 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.38141 | 0.38141 | 0.38141 | 0.0 | 0.47 Other | | 0.1225 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59012e+06 ave 1.59012e+06 max 1.59012e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1590120 Ave neighs/atom = 397.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.398855399882, Press = -0.170742515481988 Setting up Verlet run ... Unit style : metal Current step : 240000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -11225.215 -11225.215 -11388.066 -11388.066 315.04665 315.04665 66881.951 66881.951 -1112.5917 -1112.5917 241000 -11228 -11228 -11390.314 -11390.314 314.00809 314.00809 66785.106 66785.106 -137.46597 -137.46597 Loop time of 74.5186 on 1 procs for 1000 steps with 4000 atoms Performance: 1.159 ns/day, 20.700 hours/ns, 13.419 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.038 | 74.038 | 74.038 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067204 | 0.067204 | 0.067204 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36115 | 0.36115 | 0.36115 | 0.0 | 0.48 Other | | 0.05244 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58119e+06 ave 1.58119e+06 max 1.58119e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581192 Ave neighs/atom = 395.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.400084350026, Press = 0.109652813292293 Setting up Verlet run ... Unit style : metal Current step : 241000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -11228 -11228 -11390.314 -11390.314 314.00809 314.00809 66785.106 66785.106 -137.46597 -137.46597 242000 -11224.818 -11224.818 -11389.359 -11389.359 318.31609 318.31609 66720.726 66720.726 647.89294 647.89294 Loop time of 75.0748 on 1 procs for 1000 steps with 4000 atoms Performance: 1.151 ns/day, 20.854 hours/ns, 13.320 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 | 74.494 | 74.494 | 74.494 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14767 | 0.14767 | 0.14767 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39075 | 0.39075 | 0.39075 | 0.0 | 0.52 Other | | 0.04214 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58451e+06 ave 1.58451e+06 max 1.58451e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584506 Ave neighs/atom = 396.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.399923742231, Press = -0.0825865610430242 Setting up Verlet run ... Unit style : metal Current step : 242000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -11224.818 -11224.818 -11389.359 -11389.359 318.31609 318.31609 66720.726 66720.726 647.89294 647.89294 243000 -11224.264 -11224.264 -11386.604 -11386.604 314.05786 314.05786 66861.189 66861.189 -846.68145 -846.68145 Loop time of 72.7249 on 1 procs for 1000 steps with 4000 atoms Performance: 1.188 ns/day, 20.201 hours/ns, 13.750 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 | 72.013 | 72.013 | 72.013 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24829 | 0.24829 | 0.24829 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36154 | 0.36154 | 0.36154 | 0.0 | 0.50 Other | | 0.1025 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58673e+06 ave 1.58673e+06 max 1.58673e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586726 Ave neighs/atom = 396.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.408713411839, Press = -0.0669190087523075 Setting up Verlet run ... Unit style : metal Current step : 243000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -11224.264 -11224.264 -11386.604 -11386.604 314.05786 314.05786 66861.189 66861.189 -846.68145 -846.68145 244000 -11223.458 -11223.458 -11387.803 -11387.803 317.93703 317.93703 66733.953 66733.953 530.18809 530.18809 Loop time of 70.5292 on 1 procs for 1000 steps with 4000 atoms Performance: 1.225 ns/day, 19.591 hours/ns, 14.179 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.835 | 69.835 | 69.835 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16718 | 0.16718 | 0.16718 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46139 | 0.46139 | 0.46139 | 0.0 | 0.65 Other | | 0.06535 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58189e+06 ave 1.58189e+06 max 1.58189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581890 Ave neighs/atom = 395.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.408931558592, Press = 0.132159889628813 Setting up Verlet run ... Unit style : metal Current step : 244000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -11223.458 -11223.458 -11387.803 -11387.803 317.93703 317.93703 66733.953 66733.953 530.18809 530.18809 245000 -11226.454 -11226.454 -11387.886 -11387.886 312.29988 312.29988 66694.216 66694.216 921.30891 921.30891 Loop time of 66.4188 on 1 procs for 1000 steps with 4000 atoms Performance: 1.301 ns/day, 18.450 hours/ns, 15.056 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 | 65.969 | 65.969 | 65.969 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087346 | 0.087346 | 0.087346 | 0.0 | 0.13 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.34041 | 0.34041 | 0.34041 | 0.0 | 0.51 Other | | 0.02244 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58665e+06 ave 1.58665e+06 max 1.58665e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586654 Ave neighs/atom = 396.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.409092243755, Press = -0.29917650025131 Setting up Verlet run ... Unit style : metal Current step : 245000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -11226.454 -11226.454 -11387.886 -11387.886 312.29988 312.29988 66694.216 66694.216 921.30891 921.30891 246000 -11225.557 -11225.557 -11385.449 -11385.449 309.32182 309.32182 66879.807 66879.807 -1030.961 -1030.961 Loop time of 63.0554 on 1 procs for 1000 steps with 4000 atoms Performance: 1.370 ns/day, 17.515 hours/ns, 15.859 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 | 62.43 | 62.43 | 62.43 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15128 | 0.15128 | 0.15128 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45199 | 0.45199 | 0.45199 | 0.0 | 0.72 Other | | 0.02217 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58812e+06 ave 1.58812e+06 max 1.58812e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588124 Ave neighs/atom = 397.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.409400023066, Press = 0.0325165860559404 Setting up Verlet run ... Unit style : metal Current step : 246000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 246000 -11225.557 -11225.557 -11385.449 -11385.449 309.32182 309.32182 66879.807 66879.807 -1030.961 -1030.961 247000 -11225.22 -11225.22 -11386.966 -11386.966 312.90784 312.90784 66722.918 66722.918 662.50673 662.50673 Loop time of 56.1094 on 1 procs for 1000 steps with 4000 atoms Performance: 1.540 ns/day, 15.586 hours/ns, 17.822 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.672 | 55.672 | 55.672 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10497 | 0.10497 | 0.10497 | 0.0 | 0.19 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.28936 | 0.28936 | 0.28936 | 0.0 | 0.52 Other | | 0.04252 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58219e+06 ave 1.58219e+06 max 1.58219e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582186 Ave neighs/atom = 395.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.403491426952, Press = 0.0473043080983472 Setting up Verlet run ... Unit style : metal Current step : 247000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 247000 -11225.22 -11225.22 -11386.966 -11386.966 312.90784 312.90784 66722.918 66722.918 662.50673 662.50673 248000 -11228.096 -11228.096 -11385.618 -11385.618 304.7372 304.7372 66788.901 66788.901 -72.506888 -72.506888 Loop time of 53.5773 on 1 procs for 1000 steps with 4000 atoms Performance: 1.613 ns/day, 14.883 hours/ns, 18.665 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.165 | 53.165 | 53.165 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16741 | 0.16741 | 0.16741 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2222 | 0.2222 | 0.2222 | 0.0 | 0.41 Other | | 0.023 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58744e+06 ave 1.58744e+06 max 1.58744e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587442 Ave neighs/atom = 396.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.402483964625, Press = -0.124171321305186 Setting up Verlet run ... Unit style : metal Current step : 248000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 248000 -11228.096 -11228.096 -11385.618 -11385.618 304.7372 304.7372 66788.901 66788.901 -72.506888 -72.506888 249000 -11222.816 -11222.816 -11386.184 -11386.184 316.04742 316.04742 66840.003 66840.003 -560.84026 -560.84026 Loop time of 53.7993 on 1 procs for 1000 steps with 4000 atoms Performance: 1.606 ns/day, 14.944 hours/ns, 18.588 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.319 | 53.319 | 53.319 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14725 | 0.14725 | 0.14725 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29037 | 0.29037 | 0.29037 | 0.0 | 0.54 Other | | 0.0427 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58501e+06 ave 1.58501e+06 max 1.58501e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585008 Ave neighs/atom = 396.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.396450037918, Press = 0.0743240079126023 Setting up Verlet run ... Unit style : metal Current step : 249000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 249000 -11222.816 -11222.816 -11386.184 -11386.184 316.04742 316.04742 66840.003 66840.003 -560.84026 -560.84026 250000 -11231.736 -11231.736 -11390.816 -11390.816 307.75122 307.75122 66606.553 66606.553 1762.5344 1762.5344 Loop time of 63.3937 on 1 procs for 1000 steps with 4000 atoms Performance: 1.363 ns/day, 17.609 hours/ns, 15.774 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.832 | 62.832 | 62.832 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12802 | 0.12802 | 0.12802 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39134 | 0.39134 | 0.39134 | 0.0 | 0.62 Other | | 0.04251 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58308e+06 ave 1.58308e+06 max 1.58308e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583084 Ave neighs/atom = 395.771 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.388774462848, Press = 0.0351247759418373 Setting up Verlet run ... Unit style : metal Current step : 250000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 250000 -11231.736 -11231.736 -11390.816 -11390.816 307.75122 307.75122 66606.553 66606.553 1762.5344 1762.5344 251000 -11225.952 -11225.952 -11386.718 -11386.718 311.01363 311.01363 66874.911 66874.911 -1007.7673 -1007.7673 Loop time of 63.0392 on 1 procs for 1000 steps with 4000 atoms Performance: 1.371 ns/day, 17.511 hours/ns, 15.863 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.526 | 62.526 | 62.526 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14842 | 0.14842 | 0.14842 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28203 | 0.28203 | 0.28203 | 0.0 | 0.45 Other | | 0.08268 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59099e+06 ave 1.59099e+06 max 1.59099e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1590994 Ave neighs/atom = 397.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.384896715528, Press = -0.192041462951836 Setting up Verlet run ... Unit style : metal Current step : 251000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 251000 -11225.952 -11225.952 -11386.718 -11386.718 311.01363 311.01363 66874.911 66874.911 -1007.7673 -1007.7673 252000 -11227.251 -11227.251 -11386.596 -11386.596 308.26357 308.26357 66788.047 66788.047 -100.35203 -100.35203 Loop time of 64.4364 on 1 procs for 1000 steps with 4000 atoms Performance: 1.341 ns/day, 17.899 hours/ns, 15.519 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.962 | 63.962 | 63.962 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088276 | 0.088276 | 0.088276 | 0.0 | 0.14 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.34348 | 0.34348 | 0.34348 | 0.0 | 0.53 Other | | 0.04299 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58178e+06 ave 1.58178e+06 max 1.58178e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581778 Ave neighs/atom = 395.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.375525060795, Press = 0.111699483344349 Setting up Verlet run ... Unit style : metal Current step : 252000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 252000 -11227.251 -11227.251 -11386.596 -11386.596 308.26357 308.26357 66788.047 66788.047 -100.35203 -100.35203 253000 -11228.768 -11228.768 -11388.017 -11388.017 308.07712 308.07712 66704.762 66704.762 777.11319 777.11319 Loop time of 68.7144 on 1 procs for 1000 steps with 4000 atoms Performance: 1.257 ns/day, 19.087 hours/ns, 14.553 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.16 | 68.16 | 68.16 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12831 | 0.12831 | 0.12831 | 0.0 | 0.19 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.36307 | 0.36307 | 0.36307 | 0.0 | 0.53 Other | | 0.06251 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58448e+06 ave 1.58448e+06 max 1.58448e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584478 Ave neighs/atom = 396.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.374436912043, Press = -0.0749671766395791 Setting up Verlet run ... Unit style : metal Current step : 253000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 253000 -11228.768 -11228.768 -11388.017 -11388.017 308.07712 308.07712 66704.762 66704.762 777.11319 777.11319 254000 -11223.945 -11223.945 -11387.309 -11387.309 316.03881 316.03881 66864.505 66864.505 -882.68493 -882.68493 Loop time of 68.1751 on 1 procs for 1000 steps with 4000 atoms Performance: 1.267 ns/day, 18.938 hours/ns, 14.668 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 | 67.77 | 67.77 | 67.77 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13915 | 0.13915 | 0.13915 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2234 | 0.2234 | 0.2234 | 0.0 | 0.33 Other | | 0.04274 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58783e+06 ave 1.58783e+06 max 1.58783e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587832 Ave neighs/atom = 396.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.372919762293, Press = -0.0539086477005214 Setting up Verlet run ... Unit style : metal Current step : 254000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 254000 -11223.945 -11223.945 -11387.309 -11387.309 316.03881 316.03881 66864.505 66864.505 -882.68493 -882.68493 255000 -11228.547 -11228.547 -11384.676 -11384.676 302.04266 302.04266 66721.032 66721.032 692.92174 692.92174 Loop time of 64.333 on 1 procs for 1000 steps with 4000 atoms Performance: 1.343 ns/day, 17.870 hours/ns, 15.544 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 | 63.843 | 63.843 | 63.843 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18318 | 0.18318 | 0.18318 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2741 | 0.2741 | 0.2741 | 0.0 | 0.43 Other | | 0.03257 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58242e+06 ave 1.58242e+06 max 1.58242e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582422 Ave neighs/atom = 395.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.370366597423, Press = 0.147900050241097 Setting up Verlet run ... Unit style : metal Current step : 255000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 255000 -11228.547 -11228.547 -11384.676 -11384.676 302.04266 302.04266 66721.032 66721.032 692.92174 692.92174 256000 -11222.897 -11222.897 -11386.549 -11386.549 316.59431 316.59431 66731.132 66731.132 652.80201 652.80201 Loop time of 60.0627 on 1 procs for 1000 steps with 4000 atoms Performance: 1.438 ns/day, 16.684 hours/ns, 16.649 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.57 | 59.57 | 59.57 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14849 | 0.14849 | 0.14849 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.28187 | 0.28187 | 0.28187 | 0.0 | 0.47 Other | | 0.06251 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58692e+06 ave 1.58692e+06 max 1.58692e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586918 Ave neighs/atom = 396.729 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.374187713383, Press = -0.218462035721884 Setting up Verlet run ... Unit style : metal Current step : 256000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 256000 -11222.897 -11222.897 -11386.549 -11386.549 316.59431 316.59431 66731.132 66731.132 652.80201 652.80201 257000 -11227.958 -11227.958 -11389.41 -11389.41 312.3406 312.3406 66893.424 66893.424 -1316.556 -1316.556 Loop time of 54.7182 on 1 procs for 1000 steps with 4000 atoms Performance: 1.579 ns/day, 15.200 hours/ns, 18.275 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.275 | 54.275 | 54.275 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19885 | 0.19885 | 0.19885 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22206 | 0.22206 | 0.22206 | 0.0 | 0.41 Other | | 0.02267 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58675e+06 ave 1.58675e+06 max 1.58675e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586754 Ave neighs/atom = 396.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.374697332577, Press = 0.0554116139426583 Setting up Verlet run ... Unit style : metal Current step : 257000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 257000 -11227.958 -11227.958 -11389.41 -11389.41 312.3406 312.3406 66893.424 66893.424 -1316.556 -1316.556 258000 -11231.639 -11231.639 -11390.826 -11390.826 307.95974 307.95974 66704.881 66704.881 672.61035 672.61035 Loop time of 52.7103 on 1 procs for 1000 steps with 4000 atoms Performance: 1.639 ns/day, 14.642 hours/ns, 18.972 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.207 | 52.207 | 52.207 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088415 | 0.088415 | 0.088415 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37193 | 0.37193 | 0.37193 | 0.0 | 0.71 Other | | 0.04246 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58125e+06 ave 1.58125e+06 max 1.58125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581246 Ave neighs/atom = 395.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.374722665845, Press = 0.0510235276533917 Setting up Verlet run ... Unit style : metal Current step : 258000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 258000 -11231.639 -11231.639 -11390.826 -11390.826 307.95974 307.95974 66704.881 66704.881 672.61035 672.61035 259000 -11224.605 -11224.605 -11387.66 -11387.66 315.4401 315.4401 66799.858 66799.858 -181.908 -181.908 Loop time of 47.5065 on 1 procs for 1000 steps with 4000 atoms Performance: 1.819 ns/day, 13.196 hours/ns, 21.050 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.113 | 47.113 | 47.113 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088389 | 0.088389 | 0.088389 | 0.0 | 0.19 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.28158 | 0.28158 | 0.28158 | 0.0 | 0.59 Other | | 0.02297 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5874e+06 ave 1.5874e+06 max 1.5874e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587398 Ave neighs/atom = 396.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.366628805559, Press = -0.081573835924808 Setting up Verlet run ... Unit style : metal Current step : 259000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 259000 -11224.605 -11224.605 -11387.66 -11387.66 315.4401 315.4401 66799.858 66799.858 -181.908 -181.908 260000 -11230.44 -11230.44 -11392.063 -11392.063 312.67004 312.67004 66806.636 66806.636 -489.05821 -489.05821 Loop time of 43.375 on 1 procs for 1000 steps with 4000 atoms Performance: 1.992 ns/day, 12.049 hours/ns, 23.055 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.982 | 42.982 | 42.982 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10824 | 0.10824 | 0.10824 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24204 | 0.24204 | 0.24204 | 0.0 | 0.56 Other | | 0.04257 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58412e+06 ave 1.58412e+06 max 1.58412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584120 Ave neighs/atom = 396.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.364872376833, Press = 0.0824811232896739 Setting up Verlet run ... Unit style : metal Current step : 260000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 260000 -11230.44 -11230.44 -11392.063 -11392.063 312.67004 312.67004 66806.636 66806.636 -489.05821 -489.05821 261000 -11225.141 -11225.141 -11387.549 -11387.549 314.18815 314.18815 66637.702 66637.702 1610.2055 1610.2055 Loop time of 40.8168 on 1 procs for 1000 steps with 4000 atoms Performance: 2.117 ns/day, 11.338 hours/ns, 24.500 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.484 | 40.484 | 40.484 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087999 | 0.087999 | 0.087999 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20181 | 0.20181 | 0.20181 | 0.0 | 0.49 Other | | 0.04261 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5836e+06 ave 1.5836e+06 max 1.5836e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583596 Ave neighs/atom = 395.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.35560621022, Press = -0.0287104982260877 Setting up Verlet run ... Unit style : metal Current step : 261000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 261000 -11225.141 -11225.141 -11387.549 -11387.549 314.18815 314.18815 66637.702 66637.702 1610.2055 1610.2055 262000 -11229.384 -11229.384 -11390.334 -11390.334 311.37016 311.37016 66923.336 66923.336 -1684.7203 -1684.7203 Loop time of 37.8408 on 1 procs for 1000 steps with 4000 atoms Performance: 2.283 ns/day, 10.511 hours/ns, 26.427 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.463 | 37.463 | 37.463 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11002 | 0.11002 | 0.11002 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2247 | 0.2247 | 0.2247 | 0.0 | 0.59 Other | | 0.04273 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58999e+06 ave 1.58999e+06 max 1.58999e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589988 Ave neighs/atom = 397.497 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.352168317659, Press = -0.169303888483179 Setting up Verlet run ... Unit style : metal Current step : 262000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 262000 -11229.384 -11229.384 -11390.334 -11390.334 311.37016 311.37016 66923.336 66923.336 -1684.7203 -1684.7203 263000 -11224.119 -11224.119 -11386.947 -11386.947 315.00207 315.00207 66782.15 66782.15 48.648606 48.648606 Loop time of 51.0976 on 1 procs for 1000 steps with 4000 atoms Performance: 1.691 ns/day, 14.194 hours/ns, 19.570 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.604 | 50.604 | 50.604 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14875 | 0.14875 | 0.14875 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30237 | 0.30237 | 0.30237 | 0.0 | 0.59 Other | | 0.0425 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.57942e+06 ave 1.57942e+06 max 1.57942e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1579418 Ave neighs/atom = 394.854 Neighbor list builds = 0 Dangerous builds = 0 66780.2814649898 LAMMPS calculation completed