LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.89754 2.89754 2.89754 Created orthogonal box = (0 0 0) to (28.9754 28.9754 28.9754) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000310898 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 24326.9773405119 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 = 8.12262 ghost atom cutoff = 8.12262 binsize = 4.06131, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.12262 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7197.9043 -7197.9043 -7283.9872 -7283.9872 333.15 333.15 24326.977 24326.977 3779.6116 3779.6116 1000 -7111.3028 -7111.3028 -7197.9439 -7197.9439 335.31 335.31 24543.087 24543.087 1263.8494 1263.8494 Loop time of 7.85842 on 1 procs for 1000 steps with 2000 atoms Performance: 10.995 ns/day, 2.183 hours/ns, 127.252 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6895 | 7.6895 | 7.6895 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05109 | 0.05109 | 0.05109 | 0.0 | 0.65 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.10637 | 0.10637 | 0.10637 | 0.0 | 1.35 Other | | 0.01141 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7111.3028 -7111.3028 -7197.9439 -7197.9439 335.31 335.31 24543.087 24543.087 1263.8494 1263.8494 2000 -7108.6002 -7108.6002 -7196.1732 -7196.1732 338.91656 338.91656 24589.93 24589.93 -1903.6005 -1903.6005 Loop time of 7.95119 on 1 procs for 1000 steps with 2000 atoms Performance: 10.866 ns/day, 2.209 hours/ns, 125.767 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 | 7.8032 | 7.8032 | 7.8032 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030844 | 0.030844 | 0.030844 | 0.0 | 0.39 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.075845 | 0.075845 | 0.075845 | 0.0 | 0.95 Other | | 0.04131 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340272 ave 340272 max 340100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340100 Ave neighs/atom = 170.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7140.4199 -7140.4199 -7212.4552 -7212.4552 278.78408 278.78408 24543.958 24543.958 -1697.5203 -1697.5203 3000 -7144.3624 -7144.3624 -7213.434 -7213.434 267.31425 267.31425 24544.726 24544.726 -2037.5288 -2037.5288 Loop time of 8.46096 on 1 procs for 1000 steps with 2000 atoms Performance: 10.212 ns/day, 2.350 hours/ns, 118.190 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 | 8.2232 | 8.2232 | 8.2232 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051054 | 0.051054 | 0.051054 | 0.0 | 0.60 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.17538 | 0.17538 | 0.17538 | 0.0 | 2.07 Other | | 0.01134 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339622 ave 339622 max 339622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339622 Ave neighs/atom = 169.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7144.3624 -7144.3624 -7213.434 -7213.434 267.31425 267.31425 24544.726 24544.726 -2037.5288 -2037.5288 4000 -7139.5174 -7139.5174 -7211.5888 -7211.5888 278.92359 278.92359 24525.672 24525.672 -163.14001 -163.14001 Loop time of 6.99754 on 1 procs for 1000 steps with 2000 atoms Performance: 12.347 ns/day, 1.944 hours/ns, 142.907 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7783 | 6.7783 | 6.7783 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069972 | 0.069972 | 0.069972 | 0.0 | 1.00 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.13833 | 0.13833 | 0.13833 | 0.0 | 1.98 Other | | 0.01093 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339590 ave 339590 max 339590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339590 Ave neighs/atom = 169.795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7139.5174 -7139.5174 -7211.5888 -7211.5888 278.92359 278.92359 24525.672 24525.672 -163.14001 -163.14001 5000 -7143.4545 -7143.4545 -7214.1995 -7214.1995 273.79057 273.79057 24502.878 24502.878 1110.3547 1110.3547 Loop time of 8.02877 on 1 procs for 1000 steps with 2000 atoms Performance: 10.761 ns/day, 2.230 hours/ns, 124.552 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8518 | 7.8518 | 7.8518 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030668 | 0.030668 | 0.030668 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13515 | 0.13515 | 0.13515 | 0.0 | 1.68 Other | | 0.01115 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339664 ave 339664 max 339664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339664 Ave neighs/atom = 169.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 269.645107902521, Press = -159.19190338097 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7143.4545 -7143.4545 -7214.1995 -7214.1995 273.79057 273.79057 24502.878 24502.878 1110.3547 1110.3547 6000 -7141.2078 -7141.2078 -7211.7932 -7211.7932 273.17305 273.17305 24520.703 24520.703 121.15376 121.15376 Loop time of 8.96648 on 1 procs for 1000 steps with 2000 atoms Performance: 9.636 ns/day, 2.491 hours/ns, 111.526 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7447 | 8.7447 | 8.7447 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070936 | 0.070936 | 0.070936 | 0.0 | 0.79 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13935 | 0.13935 | 0.13935 | 0.0 | 1.55 Other | | 0.01145 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339498 ave 339498 max 339498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339498 Ave neighs/atom = 169.749 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.983366178369, Press = -70.311644903787 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7141.2078 -7141.2078 -7211.7932 -7211.7932 273.17305 273.17305 24520.703 24520.703 121.15376 121.15376 7000 -7142.9473 -7142.9473 -7211.3381 -7211.3381 264.67945 264.67945 24571.061 24571.061 -3759.7024 -3759.7024 Loop time of 8.38251 on 1 procs for 1000 steps with 2000 atoms Performance: 10.307 ns/day, 2.328 hours/ns, 119.296 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 | 8.1393 | 8.1393 | 8.1393 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051439 | 0.051439 | 0.051439 | 0.0 | 0.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18006 | 0.18006 | 0.18006 | 0.0 | 2.15 Other | | 0.01165 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339728 ave 339728 max 339728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339728 Ave neighs/atom = 169.864 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.472731882533, Press = -19.9454384486484 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7142.9473 -7142.9473 -7211.3381 -7211.3381 264.67945 264.67945 24571.061 24571.061 -3759.7024 -3759.7024 8000 -7143.4385 -7143.4385 -7212.3459 -7212.3459 266.67862 266.67862 24543.896 24543.896 -1817.0009 -1817.0009 Loop time of 7.85151 on 1 procs for 1000 steps with 2000 atoms Performance: 11.004 ns/day, 2.181 hours/ns, 127.364 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 | 7.647 | 7.647 | 7.647 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072839 | 0.072839 | 0.072839 | 0.0 | 0.93 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.12004 | 0.12004 | 0.12004 | 0.0 | 1.53 Other | | 0.01159 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339472 ave 339472 max 339472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339472 Ave neighs/atom = 169.736 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.960045894847, Press = 11.9035383085829 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7143.4385 -7143.4385 -7212.3459 -7212.3459 266.67862 266.67862 24543.896 24543.896 -1817.0009 -1817.0009 9000 -7141.7308 -7141.7308 -7212.9642 -7212.9642 275.68064 275.68064 24508.83 24508.83 821.13572 821.13572 Loop time of 6.60146 on 1 procs for 1000 steps with 2000 atoms Performance: 13.088 ns/day, 1.834 hours/ns, 151.482 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3394 | 6.3394 | 6.3394 | 0.0 | 96.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071116 | 0.071116 | 0.071116 | 0.0 | 1.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17959 | 0.17959 | 0.17959 | 0.0 | 2.72 Other | | 0.01135 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339566 ave 339566 max 339566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339566 Ave neighs/atom = 169.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.35396661524, Press = 5.45373107355397 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7141.7308 -7141.7308 -7212.9642 -7212.9642 275.68064 275.68064 24508.83 24508.83 821.13572 821.13572 10000 -7144.3303 -7144.3303 -7213.1309 -7213.1309 266.26566 266.26566 24491.265 24491.265 2064.2408 2064.2408 Loop time of 8.04428 on 1 procs for 1000 steps with 2000 atoms Performance: 10.741 ns/day, 2.235 hours/ns, 124.312 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8223 | 7.8223 | 7.8223 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071218 | 0.071218 | 0.071218 | 0.0 | 0.89 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.13921 | 0.13921 | 0.13921 | 0.0 | 1.73 Other | | 0.0115 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339470 ave 339470 max 339470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339470 Ave neighs/atom = 169.735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.005000475942, Press = -3.58398200046061 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7144.3303 -7144.3303 -7213.1309 -7213.1309 266.26566 266.26566 24491.265 24491.265 2064.2408 2064.2408 11000 -7139.1798 -7139.1798 -7212.1121 -7212.1121 282.2557 282.2557 24526.644 24526.644 -358.13636 -358.13636 Loop time of 8.22324 on 1 procs for 1000 steps with 2000 atoms Performance: 10.507 ns/day, 2.284 hours/ns, 121.607 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 | 8.0995 | 8.0995 | 8.0995 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031307 | 0.031307 | 0.031307 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.080884 | 0.080884 | 0.080884 | 0.0 | 0.98 Other | | 0.01155 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339698 ave 339698 max 339698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339698 Ave neighs/atom = 169.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.353631326071, Press = -11.6843841236 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7139.1798 -7139.1798 -7212.1121 -7212.1121 282.2557 282.2557 24526.644 24526.644 -358.13636 -358.13636 12000 -7143.8045 -7143.8045 -7213.5383 -7213.5383 269.87683 269.87683 24557.973 24557.973 -3096.4285 -3096.4285 Loop time of 6.83283 on 1 procs for 1000 steps with 2000 atoms Performance: 12.645 ns/day, 1.898 hours/ns, 146.352 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7007 | 6.7007 | 6.7007 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041177 | 0.041177 | 0.041177 | 0.0 | 0.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.079467 | 0.079467 | 0.079467 | 0.0 | 1.16 Other | | 0.01144 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339638 ave 339638 max 339638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339638 Ave neighs/atom = 169.819 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.635481507432, Press = -7.66141678463753 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7143.8045 -7143.8045 -7213.5383 -7213.5383 269.87683 269.87683 24557.973 24557.973 -3096.4285 -3096.4285 13000 -7139.5203 -7139.5203 -7212.2609 -7212.2609 281.51397 281.51397 24553.404 24553.404 -2404.0262 -2404.0262 Loop time of 8.05035 on 1 procs for 1000 steps with 2000 atoms Performance: 10.732 ns/day, 2.236 hours/ns, 124.218 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 | 7.8879 | 7.8879 | 7.8879 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031192 | 0.031192 | 0.031192 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1199 | 0.1199 | 0.1199 | 0.0 | 1.49 Other | | 0.01134 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339306 ave 339306 max 339306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339306 Ave neighs/atom = 169.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.870172198956, Press = 3.1163329157719 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7139.5203 -7139.5203 -7212.2609 -7212.2609 281.51397 281.51397 24553.404 24553.404 -2404.0262 -2404.0262 14000 -7142.219 -7142.219 -7214.2609 -7214.2609 278.80952 278.80952 24513.373 24513.373 289.48099 289.48099 Loop time of 7.58185 on 1 procs for 1000 steps with 2000 atoms Performance: 11.396 ns/day, 2.106 hours/ns, 131.894 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3726 | 7.3726 | 7.3726 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061803 | 0.061803 | 0.061803 | 0.0 | 0.82 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13644 | 0.13644 | 0.13644 | 0.0 | 1.80 Other | | 0.01101 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339334 ave 339334 max 339334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339334 Ave neighs/atom = 169.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.035203357811, Press = 3.01357289425076 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7142.219 -7142.219 -7214.2609 -7214.2609 278.80952 278.80952 24513.373 24513.373 289.48099 289.48099 15000 -7140.557 -7140.557 -7211.8196 -7211.8196 275.79337 275.79337 24506.066 24506.066 1203.3927 1203.3927 Loop time of 8.19556 on 1 procs for 1000 steps with 2000 atoms Performance: 10.542 ns/day, 2.277 hours/ns, 122.017 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0309 | 8.0309 | 8.0309 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031902 | 0.031902 | 0.031902 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12108 | 0.12108 | 0.12108 | 0.0 | 1.48 Other | | 0.01168 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339494 ave 339494 max 339494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339494 Ave neighs/atom = 169.747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.006423458585, Press = -1.16657358589771 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7140.557 -7140.557 -7211.8196 -7211.8196 275.79337 275.79337 24506.066 24506.066 1203.3927 1203.3927 16000 -7143.8461 -7143.8461 -7213.9586 -7213.9586 271.34265 271.34265 24512.704 24512.704 371.25893 371.25893 Loop time of 7.28729 on 1 procs for 1000 steps with 2000 atoms Performance: 11.856 ns/day, 2.024 hours/ns, 137.225 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1477 | 7.1477 | 7.1477 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030625 | 0.030625 | 0.030625 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.097721 | 0.097721 | 0.097721 | 0.0 | 1.34 Other | | 0.0112 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339632 ave 339632 max 339632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339632 Ave neighs/atom = 169.816 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.114481820208, Press = -2.78776860214319 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7143.8461 -7143.8461 -7213.9586 -7213.9586 271.34265 271.34265 24512.704 24512.704 371.25893 371.25893 17000 -7140.7553 -7140.7553 -7212.3369 -7212.3369 277.02835 277.02835 24532.455 24532.455 -865.71306 -865.71306 Loop time of 8.05757 on 1 procs for 1000 steps with 2000 atoms Performance: 10.723 ns/day, 2.238 hours/ns, 124.107 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 | 7.8359 | 7.8359 | 7.8359 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050858 | 0.050858 | 0.050858 | 0.0 | 0.63 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15935 | 0.15935 | 0.15935 | 0.0 | 1.98 Other | | 0.01141 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339498 ave 339498 max 339498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339498 Ave neighs/atom = 169.749 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.148346721809, Press = -6.28502763080583 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7140.7553 -7140.7553 -7212.3369 -7212.3369 277.02835 277.02835 24532.455 24532.455 -865.71306 -865.71306 18000 -7143.4282 -7143.4282 -7213.6918 -7213.6918 271.92727 271.92727 24567.642 24567.642 -3872.8381 -3872.8381 Loop time of 8.11971 on 1 procs for 1000 steps with 2000 atoms Performance: 10.641 ns/day, 2.255 hours/ns, 123.157 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 | 7.9162 | 7.9162 | 7.9162 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031626 | 0.031626 | 0.031626 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14035 | 0.14035 | 0.14035 | 0.0 | 1.73 Other | | 0.03147 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339398 ave 339398 max 339398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339398 Ave neighs/atom = 169.699 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193726531456, Press = -3.10277230550276 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7143.4282 -7143.4282 -7213.6918 -7213.6918 271.92727 271.92727 24567.642 24567.642 -3872.8381 -3872.8381 19000 -7140.7821 -7140.7821 -7213.3707 -7213.3707 280.92553 280.92553 24536.133 24536.133 -1306.9358 -1306.9358 Loop time of 7.57801 on 1 procs for 1000 steps with 2000 atoms Performance: 11.401 ns/day, 2.105 hours/ns, 131.961 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4334 | 7.4334 | 7.4334 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031454 | 0.031454 | 0.031454 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10117 | 0.10117 | 0.10117 | 0.0 | 1.34 Other | | 0.01192 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339100 ave 339100 max 339100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339100 Ave neighs/atom = 169.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.353234110171, Press = 2.76197222891374 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7140.7821 -7140.7821 -7213.3707 -7213.3707 280.92553 280.92553 24536.133 24536.133 -1306.9358 -1306.9358 20000 -7144.5183 -7144.5183 -7212.4051 -7212.4051 262.72922 262.72922 24505.434 24505.434 1012.7172 1012.7172 Loop time of 7.04807 on 1 procs for 1000 steps with 2000 atoms Performance: 12.259 ns/day, 1.958 hours/ns, 141.883 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 | 6.8078 | 6.8078 | 6.8078 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1108 | 0.1108 | 0.1108 | 0.0 | 1.57 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11814 | 0.11814 | 0.11814 | 0.0 | 1.68 Other | | 0.01134 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339316 ave 339316 max 339316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339316 Ave neighs/atom = 169.658 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.415556619872, Press = 1.88016405289703 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7144.5183 -7144.5183 -7212.4051 -7212.4051 262.72922 262.72922 24505.434 24505.434 1012.7172 1012.7172 21000 -7141.9678 -7141.9678 -7212.272 -7212.272 272.08424 272.08424 24499.886 24499.886 1598.7398 1598.7398 Loop time of 6.67955 on 1 procs for 1000 steps with 2000 atoms Performance: 12.935 ns/day, 1.855 hours/ns, 149.711 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5587 | 6.5587 | 6.5587 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030708 | 0.030708 | 0.030708 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.07853 | 0.07853 | 0.07853 | 0.0 | 1.18 Other | | 0.01155 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339452 ave 339452 max 339452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339452 Ave neighs/atom = 169.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.391989320097, Press = -0.577578376012654 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7141.9678 -7141.9678 -7212.272 -7212.272 272.08424 272.08424 24499.886 24499.886 1598.7398 1598.7398 22000 -7140.7343 -7140.7343 -7211.7454 -7211.7454 274.82037 274.82037 24521.145 24521.145 24.232866 24.232866 Loop time of 8.14425 on 1 procs for 1000 steps with 2000 atoms Performance: 10.609 ns/day, 2.262 hours/ns, 122.786 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9627 | 7.9627 | 7.9627 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03089 | 0.03089 | 0.03089 | 0.0 | 0.38 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.13915 | 0.13915 | 0.13915 | 0.0 | 1.71 Other | | 0.01148 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339738 ave 339738 max 339738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339738 Ave neighs/atom = 169.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.366244126459, Press = -0.854982015885637 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7140.7343 -7140.7343 -7211.7454 -7211.7454 274.82037 274.82037 24521.145 24521.145 24.232866 24.232866 23000 -7145.2159 -7145.2159 -7214.6492 -7214.6492 268.71401 268.71401 24518.601 24518.601 -272.41757 -272.41757 Loop time of 7.59694 on 1 procs for 1000 steps with 2000 atoms Performance: 11.373 ns/day, 2.110 hours/ns, 131.632 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 | 7.3553 | 7.3553 | 7.3553 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030892 | 0.030892 | 0.030892 | 0.0 | 0.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15929 | 0.15929 | 0.15929 | 0.0 | 2.10 Other | | 0.05148 | | | 0.68 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339656 ave 339656 max 339656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339656 Ave neighs/atom = 169.828 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.339338453908, Press = -0.626662574269065 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7145.2159 -7145.2159 -7214.6492 -7214.6492 268.71401 268.71401 24518.601 24518.601 -272.41757 -272.41757 24000 -7143.2699 -7143.2699 -7214.0022 -7214.0022 273.74155 273.74155 24517.535 24517.535 -48.364893 -48.364893 Loop time of 8.38756 on 1 procs for 1000 steps with 2000 atoms Performance: 10.301 ns/day, 2.330 hours/ns, 119.224 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 | 8.1049 | 8.1049 | 8.1049 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091312 | 0.091312 | 0.091312 | 0.0 | 1.09 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15981 | 0.15981 | 0.15981 | 0.0 | 1.91 Other | | 0.03156 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339510 ave 339510 max 339510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339510 Ave neighs/atom = 169.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.352245796871, Press = -1.06010000869552 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7143.2699 -7143.2699 -7214.0022 -7214.0022 273.74155 273.74155 24517.535 24517.535 -48.364893 -48.364893 25000 -7141.1037 -7141.1037 -7211.3685 -7211.3685 271.93228 271.93228 24528.884 24528.884 -507.33183 -507.33183 Loop time of 6.93496 on 1 procs for 1000 steps with 2000 atoms Performance: 12.459 ns/day, 1.926 hours/ns, 144.197 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 | 6.7534 | 6.7534 | 6.7534 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030967 | 0.030967 | 0.030967 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11908 | 0.11908 | 0.11908 | 0.0 | 1.72 Other | | 0.03147 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339468 ave 339468 max 339468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339468 Ave neighs/atom = 169.734 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.265427019688, Press = -0.61119674505396 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7141.1037 -7141.1037 -7211.3685 -7211.3685 271.93228 271.93228 24528.884 24528.884 -507.33183 -507.33183 26000 -7145.0841 -7145.0841 -7213.4422 -7213.4422 264.55292 264.55292 24505.641 24505.641 904.30158 904.30158 Loop time of 7.17283 on 1 procs for 1000 steps with 2000 atoms Performance: 12.045 ns/day, 1.992 hours/ns, 139.415 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 | 6.9715 | 6.9715 | 6.9715 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031095 | 0.031095 | 0.031095 | 0.0 | 0.43 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15876 | 0.15876 | 0.15876 | 0.0 | 2.21 Other | | 0.01143 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339644 ave 339644 max 339644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339644 Ave neighs/atom = 169.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.157870124189, Press = 0.26965255557178 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7145.0841 -7145.0841 -7213.4422 -7213.4422 264.55292 264.55292 24505.641 24505.641 904.30158 904.30158 27000 -7141.0491 -7141.0491 -7212.1842 -7212.1842 275.30023 275.30023 24500.49 24500.49 1601.0323 1601.0323 Loop time of 6.1846 on 1 procs for 1000 steps with 2000 atoms Performance: 13.970 ns/day, 1.718 hours/ns, 161.692 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0641 | 6.0641 | 6.0641 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031163 | 0.031163 | 0.031163 | 0.0 | 0.50 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.078096 | 0.078096 | 0.078096 | 0.0 | 1.26 Other | | 0.01117 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339538 ave 339538 max 339538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339538 Ave neighs/atom = 169.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.103086124206, Press = -0.287159869785572 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7141.0491 -7141.0491 -7212.1842 -7212.1842 275.30023 275.30023 24500.49 24500.49 1601.0323 1601.0323 28000 -7139.0656 -7139.0656 -7211.4547 -7211.4547 280.15331 280.15331 24509.789 24509.789 1026.8231 1026.8231 Loop time of 7.28935 on 1 procs for 1000 steps with 2000 atoms Performance: 11.853 ns/day, 2.025 hours/ns, 137.186 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1264 | 7.1264 | 7.1264 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050755 | 0.050755 | 0.050755 | 0.0 | 0.70 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10071 | 0.10071 | 0.10071 | 0.0 | 1.38 Other | | 0.01142 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339626 ave 339626 max 339626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339626 Ave neighs/atom = 169.813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.078979255447, Press = -2.84776632975164 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7139.0656 -7139.0656 -7211.4547 -7211.4547 280.15331 280.15331 24509.789 24509.789 1026.8231 1026.8231 29000 -7142.6355 -7142.6355 -7212.6563 -7212.6563 270.98804 270.98804 24547.905 24547.905 -2116.504 -2116.504 Loop time of 7.21847 on 1 procs for 1000 steps with 2000 atoms Performance: 11.969 ns/day, 2.005 hours/ns, 138.533 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 | 7.0345 | 7.0345 | 7.0345 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0714 | 0.0714 | 0.0714 | 0.0 | 1.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1408 | 0.1408 | 0.1408 | 0.0 | 2.19 Other | | 0.01159 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339574 ave 339574 max 339574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339574 Ave neighs/atom = 169.787 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.639956578549, Press = 1.06362684245266 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7153.9062 -7153.9062 -7219.5713 -7219.5713 254.13085 254.13085 24514.703 24514.703 -930.83954 -930.83954 30000 -7152.9993 -7152.9993 -7217.6178 -7217.6178 250.08053 250.08053 24522.696 24522.696 -1311.4612 -1311.4612 Loop time of 8.28098 on 1 procs for 1000 steps with 2000 atoms Performance: 10.434 ns/day, 2.300 hours/ns, 120.759 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1007 | 8.1007 | 8.1007 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050708 | 0.050708 | 0.050708 | 0.0 | 0.61 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.11824 | 0.11824 | 0.11824 | 0.0 | 1.43 Other | | 0.01135 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339308 ave 339308 max 339308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339308 Ave neighs/atom = 169.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.656021817807, Press = -0.436762637335909 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7152.9993 -7152.9993 -7217.6178 -7217.6178 250.08053 250.08053 24522.696 24522.696 -1311.4612 -1311.4612 31000 -7151.6174 -7151.6174 -7216.3678 -7216.3678 250.59078 250.59078 24510.89 24510.89 -163.9451 -163.9451 Loop time of 7.38381 on 1 procs for 1000 steps with 2000 atoms Performance: 11.701 ns/day, 2.051 hours/ns, 135.431 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1004 | 7.1004 | 7.1004 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071577 | 0.071577 | 0.071577 | 0.0 | 0.97 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18029 | 0.18029 | 0.18029 | 0.0 | 2.44 Other | | 0.03156 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339510 ave 339510 max 339510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339510 Ave neighs/atom = 169.755 Neighbor list builds = 0 Dangerous builds = 0 flaag: Temp = 292.808802111553, Press = 1.51803503563242 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7131.5092 -7131.5092 -7207.9106 -7207.9106 295.68143 295.68143 24562.444 24562.444 -2167.0957 -2167.0957 32000 -7132.0673 -7132.0673 -7206.6849 -7206.6849 288.77767 288.77767 24505.43 24505.43 2317.2165 2317.2165 Loop time of 7.89849 on 1 procs for 1000 steps with 2000 atoms Performance: 10.939 ns/day, 2.194 hours/ns, 126.606 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5002 | 7.5002 | 7.5002 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051846 | 0.051846 | 0.051846 | 0.0 | 0.66 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.3346 | 0.3346 | 0.3346 | 0.0 | 4.24 Other | | 0.01182 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339582 ave 339582 max 339582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339582 Ave neighs/atom = 169.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.722926003348, Press = 0.734355022127804 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7132.0673 -7132.0673 -7206.6849 -7206.6849 288.77767 288.77767 24505.43 24505.43 2317.2165 2317.2165 33000 -7133.763 -7133.763 -7209.5762 -7209.5762 293.40498 293.40498 24554.464 24554.464 -1886.4751 -1886.4751 Loop time of 7.59787 on 1 procs for 1000 steps with 2000 atoms Performance: 11.372 ns/day, 2.111 hours/ns, 131.616 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 | 7.394 | 7.394 | 7.394 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031507 | 0.031507 | 0.031507 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1205 | 0.1205 | 0.1205 | 0.0 | 1.59 Other | | 0.05183 | | | 0.68 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340176 ave 340176 max 340176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340176 Ave neighs/atom = 170.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.701254922042, Press = 0.00117732411567456 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7133.763 -7133.763 -7209.5762 -7209.5762 293.40498 293.40498 24554.464 24554.464 -1886.4751 -1886.4751 34000 -7130.6169 -7130.6169 -7206.8203 -7206.8203 294.91481 294.91481 24521.408 24521.408 1057.3382 1057.3382 Loop time of 8.77375 on 1 procs for 1000 steps with 2000 atoms Performance: 9.848 ns/day, 2.437 hours/n, 141.030 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 | 6.9322 | 6.9322 | 6.9322 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030311 | 0.030311 | 0.030311 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11709 | 0.11709 | 0.11709 | 0.0 | 1.65 Other | | 0.01109 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339236 ave 339236 max 339236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339236 Ave neighs/atom = 169.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.606531697809, Press = -2.27046600220023 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7152.7662 -7152.7662 -7218.1346 -7218.1346 252.98228 252.98228 24528.612 24528.612 -1758.3866 -1758.3866 35000 -7152.2891 -7152.2891 -7217.0488 -7217.0488 250.62672 250.62672 24512.314 24512.314 -385.1539 -385.1539 Loop time of 8.62436 on 1 procs for 1000 steps with 2000 atoms Performance: 10.018 ns/day, 2.396 hours/ns, 115.951 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4527 | 8.4527 | 8.4527 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030969 | 0.030969 | 0.030969 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10916 | 0.10916 | 0.10916 | 0.0 | 1.27 Other | | 0.0315 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339404 ave 339404 max 339404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339404 Ave neighs/atom = 169.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.703192713915, Press = -2.97894598051147 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7152.2891 -7152.2891 -7217.0488 -7217.0488 250.62672 250.62672 24512.314 24512.314 -385.1539 -385.1539 36000 -7153.6667 -7153.6667 -7217.9534 -7217.9534 248.79618 248.79618 24493.891 24493.891 832.35456 832.35456 Loop time of 7.61151 on 1 procs for 1000 steps with 2000 atoms Performance: 11.351 ns/day, 2.114 hours/ns, 131.380 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4869 | 7.4869 | 7.4869 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031596 | 0.031596 | 0.031596 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.081303 | 0.081303 | 0.081303 | 0.0 | 1.07 Other | | 0.01172 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339492 ave 339492 max 339492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339492 Ave neighs/atom = 169.746 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.710940757575, Press = -2.26162543524359 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7153.6667 -7153.6667 -7217.9534 -7217.9534 248.79618 248.79618 24493.891 24493.891 832.35456 832.35456 37000 -7153.1632 -7153.1632 -7219.6145 -7219.6145 257.17306 257.17306 24484.187 24484.187 1471.0032 1471.0032 Loop time of 8.29003 on 1 procs for 1000 steps with 2000 atoms Performance: 10.422 ns/day, 2.303 hours/ns, 120.627 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0082 | 8.0082 | 8.0082 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091268 | 0.091268 | 0.091268 | 0.0 | 1.10 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15905 | 0.15905 | 0.15905 | 0.0 | 1.92 Other | | 0.03145 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339562 ave 339562 max 339562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339562 Ave neighs/atom = 169.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.748578524516, Press = -1.56639240476569 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7153.1632 -7153.1632 -7219.6145 -7219.6145 257.17306 257.17306 24484.187 24484.187 1471.0032 1471.0032 38000 -7154.429 -7154.429 -7217.3087 -7217.3087 243.35084 243.35084 24475.127 24475.127 2375.4491 2375.4491 Loop time of 8.41609 on 1 procs for 1000 steps with 2000 atoms Performance: 10.266 ns/day, 2.338 hours/ns, 118.820 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 | 8.2072 | 8.2072 | 8.2072 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070379 | 0.070379 | 0.070379 | 0.0 | 0.84 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12743 | 0.12743 | 0.12743 | 0.0 | 1.51 Other | | 0.01108 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339702 ave 339702 max 339702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339702 Ave neighs/atom = 169.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.746439243412, Press = -0.341404655867139 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7154.429 -7154.429 -7217.3087 -7217.3087 243.35084 243.35084 24475.127 24475.127 2375.4491 2375.4491 39000 -7150.7126 -7150.7126 -7218.0094 -7218.0094 260.44552 260.44552 24482.17 24482.17 1935.8266 1935.8266 Loop time of 6.88218 on 1 procs for 1000 steps with 2000 atoms Performance: 12.554 ns/day, 1.912 hours/ns, 145.303 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 | 6.6755 | 6.6755 | 6.6755 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076034 | 0.076034 | 0.076034 | 0.0 | 1.10 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11924 | 0.11924 | 0.11924 | 0.0 | 1.73 Other | | 0.01141 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339880 ave 339880 max 339880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339880 Ave neighs/atom = 169.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.747369604994, Press = 0.753636813332173 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7150.7126 -7150.7126 -7218.0094 -7218.0094 260.44552 260.44552 24482.17 24482.17 1935.8266 1935.8266 40000 -7153.8467 -7153.8467 -7219.117 -7219.117 252.60259 252.60259 24496.616 24496.616 512.11155 512.11155 Loop time of 8.82324 on 1 procs for 1000 steps with 2000 atoms Performance: 9.792 ns/day, 2.451 hours/ns, 113.337 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 | 8.6201 | 8.6201 | 8.6201 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051548 | 0.051548 | 0.051548 | 0.0 | 0.58 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11992 | 0.11992 | 0.11992 | 0.0 | 1.36 Other | | 0.0316 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339924 ave 339924 max 339924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339924 Ave neighs/atom = 169.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.795126102387, Press = 0.915797675956505 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7153.8467 -7153.8467 -7219.117 -7219.117 252.60259 252.60259 24496.616 24496.616 512.11155 512.11155 41000 -7152.195 -7152.195 -7217.4976 -7217.4976 252.72789 252.72789 24511.363 24511.363 -319.33093 -319.33093 Loop time of 8.97832 on 1 procs for 1000 steps with 2000 atoms Performance: 9.623 ns/day, 2.494 hours/ns, 111.379 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7937 | 8.7937 | 8.7937 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031581 | 0.031581 | 0.031581 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14116 | 0.14116 | 0.14116 | 0.0 | 1.57 Other | | 0.01188 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339554 ave 339554 max 339554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339554 Ave neighs/atom = 169.777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.818238575465, Press = 0.904247013996472 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7152.195 -7152.195 -7217.4976 -7217.4976 252.72789 252.72789 24511.363 24511.363 -319.33093 -319.33093 42000 -7156.9477 -7156.9477 -7220.3259 -7220.3259 245.28036 245.28036 24523.198 24523.198 -1823.8153 -1823.8153 Loop time of 8.55549 on 1 procs for 1000 steps with 2000 atoms Performance: 10.099 ns/day, 2.377 hours/ns, 116.884 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3515 | 8.3515 | 8.3515 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071577 | 0.071577 | 0.071577 | 0.0 | 0.84 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12058 | 0.12058 | 0.12058 | 0.0 | 1.41 Other | | 0.01181 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339650 ave 339650 max 339650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339650 Ave neighs/atom = 169.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.776428299614, Press = 1.02665123145836 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7156.9477 -7156.9477 -7220.3259 -7220.3259 245.28036 245.28036 24523.198 24523.198 -1823.8153 -1823.8153 43000 -7150.531 -7150.531 -7215.6958 -7215.6958 252.19434 252.19434 24550.998 24550.998 -3066.7638 -3066.7638 Loop time of 7.15999 on 1 procs for 1000 steps with 2000 atoms Performance: 12.067 ns/day, 1.989 hours/ns, 139.665 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 | 6.9589 | 6.9589 | 6.9589 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050832 | 0.050832 | 0.050832 | 0.0 | 0.71 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13881 | 0.13881 | 0.13881 | 0.0 | 1.94 Other | | 0.01146 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339510 ave 339510 max 339510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339510 Ave neighs/atom = 169.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.736329703008, Press = 0.2336484005835 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7150.531 -7150.531 -7215.6958 -7215.6958 252.19434 252.19434 24550.998 24550.998 -3066.7638 -3066.7638 44000 -7154.4671 -7154.4671 -7217.3499 -7217.3499 243.36302 243.36302 24528.959 24528.959 -1807.6155 -1807.6155 Loop time of 6.90836 on 1 procs for 1000 steps with 2000 atoms Performance: 12.507 ns/day, 1.919 hours/ns, 144.752 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7263 | 6.7263 | 6.7263 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051157 | 0.051157 | 0.051157 | 0.0 | 0.74 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.11939 | 0.11939 | 0.11939 | 0.0 | 1.73 Other | | 0.01149 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339526 ave 339526 max 339526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339526 Ave neighs/atom = 169.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.769012939998, Press = -0.288027505335025 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7154.4671 -7154.4671 -7217.3499 -7217.3499 243.36302 243.36302 24528.959 24528.959 -1807.6155 -1807.6155 45000 -7151.7207 -7151.7207 -7218.6702 -7218.6702 259.10157 259.10157 24524.538 24524.538 -1471.373 -1471.373 Loop time of 6.88134 on 1 procs for 1000 steps with 2000 atoms Performance: 12.556 ns/day, 1.911 hours/ns, 145.321 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.699 | 6.699 | 6.699 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031016 | 0.031016 | 0.031016 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13977 | 0.13977 | 0.13977 | 0.0 | 2.03 Other | | 0.01148 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339432 ave 339432 max 339432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339432 Ave neighs/atom = 169.716 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.762105255616, Press = -0.719422646818176 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7151.7207 -7151.7207 -7218.6702 -7218.6702 259.10157 259.10157 24524.538 24524.538 -1471.373 -1471.373 46000 -7150.4945 -7150.4945 -7217.8531 -7217.8531 260.68497 260.68497 24511.82 24511.82 -361.19127 -361.19127 Loop time of 7.76062 on 1 procs for 1000 steps with 2000 atoms Performance: 11.133 ns/day, 2.156 hours/ns, 128.856 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6176 | 7.6176 | 7.6176 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031437 | 0.031437 | 0.031437 | 0.0 | 0.41 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.099912 | 0.099912 | 0.099912 | 0.0 | 1.29 Other | | 0.01167 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339318 ave 339318 max 339318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339318 Ave neighs/atom = 169.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.733195779155, Press = -0.757074874837048 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7150.4945 -7150.4945 -7217.8531 -7217.8531 260.68497 260.68497 24511.82 24511.82 -361.19127 -361.19127 47000 -7153.1186 -7153.1186 -7218.7902 -7218.7902 254.1559 254.1559 24498.785 24498.785 446.80489 446.80489 Loop time of 7.383 on 1 procs for 1000 steps with 2000 atoms Performance: 11.703 ns/day, 2.051 hours/ns, 135.446 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2184 | 7.2184 | 7.2184 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031792 | 0.031792 | 0.031792 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12096 | 0.12096 | 0.12096 | 0.0 | 1.64 Other | | 0.0118 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339572 ave 339572 max 339572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339572 Ave neighs/atom = 169.786 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.78698054171, Press = -0.859276234797823 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7153.1186 -7153.1186 -7218.7902 -7218.7902 254.1559 254.1559 24498.785 24498.785 446.80489 446.80489 48000 -7151.5556 -7151.5556 -7217.8642 -7217.8642 256.62106 256.62106 24471.679 24471.679 2720.9672 2720.9672 Loop time of 6.75758 on 1 procs for 1000 steps with 2000 atoms Performance: 12.786 ns/day, 1.877 hours/ns, 147.982 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6381 | 6.6381 | 6.6381 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030422 | 0.030422 | 0.030422 | 0.0 | 0.45 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.07781 | 0.07781 | 0.07781 | 0.0 | 1.15 Other | | 0.01123 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339562 ave 339562 max 339562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339562 Ave neighs/atom = 169.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.831704417617, Press = -1.38374291331723 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7151.5556 -7151.5556 -7217.8642 -7217.8642 256.62106 256.62106 24471.679 24471.679 2720.9672 2720.9672 49000 -7150.9085 -7150.9085 -7217.5841 -7217.5841 258.04165 258.04165 24457.584 24457.584 3887.1266 3887.1266 Loop time of 6.4639 on 1 procs for 1000 steps with 2000 atoms Performance: 13.367 ns/day, 1.796 hours/ns, 154.705 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3256 | 6.3256 | 6.3256 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047754 | 0.047754 | 0.047754 | 0.0 | 0.74 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.079178 | 0.079178 | 0.079178 | 0.0 | 1.22 Other | | 0.01138 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339818 ave 339818 max 339818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339818 Ave neighs/atom = 169.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.836522660153, Press = -0.297187689975187 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7150.9085 -7150.9085 -7217.5841 -7217.5841 258.04165 258.04165 24457.584 24457.584 3887.1266 3887.1266 50000 -7152.0751 -7152.0751 -7218.9516 -7218.9516 258.81874 258.81874 24482.323 24482.323 1719.857 1719.857 Loop time of 6.19188 on 1 procs for 1000 steps with 2000 atoms Performance: 13.954 ns/day, 1.720 hours/ns, 161.502 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0114 | 6.0114 | 6.0114 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030457 | 0.030457 | 0.030457 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1389 | 0.1389 | 0.1389 | 0.0 | 2.24 Other | | 0.0111 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340050 ave 340050 max 340050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340050 Ave neighs/atom = 170.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.900791898824, Press = 0.54313851713259 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7152.0751 -7152.0751 -7218.9516 -7218.9516 258.81874 258.81874 24482.323 24482.323 1719.857 1719.857 51000 -7150.9706 -7150.9706 -7218.1531 -7218.1531 260.00315 260.00315 24501.33 24501.33 391.58024 391.58024 Loop time of 5.29347 on 1 procs for 1000 steps with 2000 atoms Performance: 16.322 ns/day, 1.470 hours/ns, 188.912 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1695 | 5.1695 | 5.1695 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031147 | 0.031147 | 0.031147 | 0.0 | 0.59 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.08095 | 0.08095 | 0.08095 | 0.0 | 1.53 Other | | 0.01187 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339578 ave 339578 max 339578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339578 Ave neighs/atom = 169.789 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.916385711944, Press = 0.727551041722993 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7150.9706 -7150.9706 -7218.1531 -7218.1531 260.00315 260.00315 24501.33 24501.33 391.58024 391.58024 52000 -7153.3552 -7153.3552 -7218.2798 -7218.2798 251.26478 251.26478 24506.6 24506.6 -96.141782 -96.141782 Loop time of 5.16308 on 1 procs for 1000 steps with 2000 atoms Performance: 16.734 ns/day, 1.434 hours/ns, 193.683 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0408 | 5.0408 | 5.0408 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031034 | 0.031034 | 0.031034 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.079698 | 0.079698 | 0.079698 | 0.0 | 1.54 Other | | 0.0115 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339542 ave 339542 max 339542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339542 Ave neighs/atom = 169.771 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.973024996818, Press = 0.626740451316209 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7153.3552 -7153.3552 -7218.2798 -7218.2798 251.26478 251.26478 24506.6 24506.6 -96.141782 -96.141782 53000 -7151.9033 -7151.9033 -7218.0441 -7218.0441 255.9718 255.9718 24512.933 24512.933 -568.05936 -568.05936 Loop time of 5.60359 on 1 procs for 1000 steps with 2000 atoms Performance: 15.419 ns/day, 1.557 hours/ns, 178.457 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.482 | 5.482 | 5.482 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030821 | 0.030821 | 0.030821 | 0.0 | 0.55 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.079342 | 0.079342 | 0.079342 | 0.0 | 1.42 Other | | 0.0114 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339490 ave 339490 max 339490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339490 Ave neighs/atom = 169.745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.965052231203, Press = 0.643223374538314 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7151.9033 -7151.9033 -7218.0441 -7218.0441 255.9718 255.9718 24512.933 24512.933 -568.05936 -568.05936 54000 -7153.7155 -7153.7155 -7218.2545 -7218.2545 249.77277 249.77277 24543.218 24543.218 -2949.9383 -2949.9383 Loop time of 6.04417 on 1 procs for 1000 steps with 2000 atoms Performance: 14.295 ns/day, 1.679 hours/ns, 165.449 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9041 | 5.9041 | 5.9041 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030217 | 0.030217 | 0.030217 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.098476 | 0.098476 | 0.098476 | 0.0 | 1.63 Other | | 0.0114 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339432 ave 339432 max 339432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339432 Ave neighs/atom = 169.716 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.923243274365, Press = 1.15831189879173 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7153.7155 -7153.7155 -7218.2545 -7218.2545 249.77277 249.77277 24543.218 24543.218 -2949.9383 -2949.9383 55000 -7153.0019 -7153.0019 -7218.0002 -7218.0002 251.55011 251.55011 24544.504 24544.504 -2970.1724 -2970.1724 Loop time of 6.11701 on 1 procs for 1000 steps with 2000 atoms Performance: 14.125 ns/day, 1.699 hours/ns, 163.479 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 | 5.8953 | 5.8953 | 5.8953 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05103 | 0.05103 | 0.05103 | 0.0 | 0.83 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15922 | 0.15922 | 0.15922 | 0.0 | 2.60 Other | | 0.01143 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339102 ave 339102 max 339102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339102 Ave neighs/atom = 169.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.907022417718, Press = 0.191499878704923 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7153.0019 -7153.0019 -7218.0002 -7218.0002 251.55011 251.55011 24544.504 24544.504 -2970.1724 -2970.1724 56000 -7151.0701 -7151.0701 -7218.4252 -7218.4252 260.67125 260.67125 24530.206 24530.206 -1800.2395 -1800.2395 Loop time of 6.53641 on 1 procs for 1000 steps with 2000 atoms Performance: 13.218 ns/day, 1.816 hours/ns, 152.989 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2955 | 6.2955 | 6.2955 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050584 | 0.050584 | 0.050584 | 0.0 | 0.77 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.15901 | 0.15901 | 0.15901 | 0.0 | 2.43 Other | | 0.03124 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339324 ave 339324 max 339324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339324 Ave neighs/atom = 169.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.903087742387, Press = -0.33421822969899 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7151.0701 -7151.0701 -7218.4252 -7218.4252 260.67125 260.67125 24530.206 24530.206 -1800.2395 -1800.2395 57000 -7157.2217 -7157.2217 -7220.3741 -7220.3741 244.40661 244.40661 24512.922 24512.922 -983.20338 -983.20338 Loop time of 6.20422 on 1 procs for 1000 steps with 2000 atoms Performance: 13.926 ns/day, 1.723 hours/ns, 161.181 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.966 | 5.966 | 5.966 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087615 | 0.087615 | 0.087615 | 0.0 | 1.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13932 | 0.13932 | 0.13932 | 0.0 | 2.25 Other | | 0.01126 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339338 ave 339338 max 339338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339338 Ave neighs/atom = 169.669 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.892010500069, Press = -0.617043738993814 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7157.2217 -7157.2217 -7220.3741 -7220.3741 244.40661 244.40661 24512.922 24512.922 -983.20338 -983.20338 58000 -7150.9192 -7150.9192 -7217.8128 -7217.8128 258.8849 258.8849 24508.261 24508.261 -102.03595 -102.03595 Loop time of 6.37537 on 1 procs for 1000 steps with 2000 atoms Performance: 13.552 ns/day, 1.771 hours/ns, 156.854 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2509 | 6.2509 | 6.2509 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031925 | 0.031925 | 0.031925 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.080758 | 0.080758 | 0.080758 | 0.0 | 1.27 Other | | 0.01173 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339240 ave 339240 max 339240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339240 Ave neighs/atom = 169.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.870178336441, Press = -0.743943576614945 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7150.9192 -7150.9192 -7217.8128 -7217.8128 258.8849 258.8849 24508.261 24508.261 -102.03595 -102.03595 59000 -7149.3077 -7149.3077 -7215.4065 -7215.4065 255.80925 255.80925 24476.33 24476.33 2747.5245 2747.5245 Loop time of 5.83649 on 1 procs for 1000 steps with 2000 atoms Performance: 14.803 ns/day, 1.621 hours/ns, 171.336 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7162 | 5.7162 | 5.7162 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030548 | 0.030548 | 0.030548 | 0.0 | 0.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.078419 | 0.078419 | 0.078419 | 0.0 | 1.34 Other | | 0.0113 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339444 ave 339444 max 339444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339444 Ave neighs/atom = 169.722 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.909751117647, Press = -1.55456073833691 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7149.3077 -7149.3077 -7215.4065 -7215.4065 255.80925 255.80925 24476.33 24476.33 2747.5245 2747.5245 60000 -7151.9584 -7151.9584 -7217.3891 -7217.3891 253.22353 253.22353 24474.695 24474.695 2537.264 2537.264 Loop time of 5.8269 on 1 procs for 1000 steps with 2000 atoms Performance: 14.828 ns/day, 1.619 hours/ns, 171.618 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5939 | 5.5939 | 5.5939 | 0.0 | 96.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071748 | 0.071748 | 0.071748 | 0.0 | 1.23 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14978 | 0.14978 | 0.14978 | 0.0 | 2.57 Other | | 0.01142 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339906 ave 339906 max 339906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339906 Ave neighs/atom = 169.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.931330413484, Press = -0.380575160607709 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7136.8522 -7136.8522 -7210.2176 -7210.2176 283.9318 283.9318 24496.693 24496.693 2328.0032 2328.0032 61000 -7130.3443 -7130.3443 -7208.8687 -7208.8687 303.89773 303.89773 24588.439 24588.439 -4262.4791 -4262.4791 Loop time of 5.56613 on 1 procs for 1000 steps with 2000 atoms Performance: 15.522 ns/day, 1.546 hours/ns, 179.658 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4415 | 5.4415 | 5.4415 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031402 | 0.031402 | 0.031402 | 0.0 | 0.56 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.081388 | 0.081388 | 0.081388 | 0.0 | 1.46 Other | | 0.01182 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339884 ave 339884 max 339884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339884 Ave neighs/atom = 169.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.865762121174, Press = 0.22162899636057 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7130.3443 -7130.3443 -7208.8687 -7208.8687 303.89773 303.89773 24588.439 24588.439 -4262.4791 -4262.4791 62000 -7133.7546 -7133.7546 -7207.5104 -7207.5104 285.44259 285.44259 24491.644 24491.644 3164.9831 3164.9831 Loop time of 6.23482 on 1 procs for 1000 steps with 2000 atoms Performance: 13.858 ns/day, 1.732 hours/ns, 160.390 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1146 | 6.1146 | 6.1146 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030499 | 0.030499 | 0.030499 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.078586 | 0.078586 | 0.078586 | 0.0 | 1.26 Other | | 0.01115 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339478 ave 339478 max 339478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339478 Ave neighs/atom = 169.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.855490718246, Press = 0.448098586775527 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7133.7546 -7133.7546 -7207.5104 -7207.5104 285.44259 285.44259 24491.644 24491.644 3164.9831 3164.9831 63000 -7128.614 -7128.614 -7203.4875 -7203.4875 289.76816 289.76816 24555.619 24555.619 -984.97305 -984.97305 Loop time of 5.74541 on 1 procs for 1000 steps with 2000 atoms Performance: 15.038 ns/day, 1.596 hours/ns, 174.052 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.602 | 5.602 | 5.602 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051197 | 0.051197 | 0.051197 | 0.0 | 0.89 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.080606 | 0.080606 | 0.080606 | 0.0 | 1.40 Other | | 0.01162 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340220 ave 340220 max 340220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340220 Ave neighs/atom = 170.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.879961904693, Press = -0.052252520684276 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7128.614 -7128.614 -7203.4875 -7203.4875 289.76816 289.76816 24555.619 24555.619 -984.97305 -984.97305 64000 -7131.7561 -7131.7561 -7205.9747 -7205.9747 287.23358 287.23358 24527.655 24527.655 699.36368 699.36368 Loop time of 5.57894 on 1 procs for 1000 steps with 2000 atoms Performance: 15.487 ns/day, 1.550 hours/ns, 179.246 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4553 | 5.4553 | 5.4553 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031232 | 0.031232 | 0.031232 | 0.0 | 0.56 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.080655 | 0.080655 | 0.080655 | 0.0 | 1.45 Other | | 0.01174 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339676 ave 339676 max 339676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339676 Ave neighs/atom = 169.838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.852799641049, Press = 0.419497437683305 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7131.7561 -7131.7561 -7205.9747 -7205.9747 287.23358 287.23358 24527.655 24527.655 699.36368 699.36368 65000 -7133.9288 -7133.9288 -7209.3142 -7209.3142 291.74932 291.74932 24535.059 24535.059 -331.93766 -331.93766 Loop time of 6.12179 on 1 procs for 1000 steps with 2000 atoms Performance: 14.114 ns/day, 1.700 hours/ns, 163.351 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9805 | 5.9805 | 5.9805 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030749 | 0.030749 | 0.030749 | 0.0 | 0.50 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.079383 | 0.079383 | 0.079383 | 0.0 | 1.30 Other | | 0.03116 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340012 ave 340012 max 340012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340012 Ave neighs/atom = 170.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.8357076962, Press = -0.31978164473817 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7133.9288 -7133.9288 -7209.3142 -7209.3142 291.74932 291.74932 24535.059 24535.059 -331.93766 -331.93766 66000 -7129.4246 -7129.4246 -7204.8791 -7204.8791 292.01706 292.01706 24546.925 24546.925 -577.89849 -577.89849 Loop time of 6.198 on 1 procs for 1000 steps with 2000 atoms Performance: 13.940 ns/day, 1.722 hours/ns, 161.342 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0363 | 6.0363 | 6.0363 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050909 | 0.050909 | 0.050909 | 0.0 | 0.82 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.09924 | 0.09924 | 0.09924 | 0.0 | 1.60 Other | | 0.01152 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339898 ave 339898 max 339898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339898 Ave neighs/atom = 169.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.816465363578, Press = 0.727919904964722 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7129.4246 -7129.4246 -7204.8791 -7204.8791 292.01706 292.01706 24546.925 24546.925 -577.89849 -577.89849 67000 -7130.8293 -7130.8293 -7207.4534 -7207.4534 296.54323 296.54323 24507.648 24507.648 2077.3072 2077.3072 Loop time of 5.32481 on 1 procs for 1000 steps with 2000 atoms Performance: 16.226 ns/day, 1.479 hours/ns, 187.800 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1994 | 5.1994 | 5.1994 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031417 | 0.031417 | 0.031417 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.081992 | 0.081992 | 0.081992 | 0.0 | 1.54 Other | | 0.01193 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339852 ave 339852 max 339852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339852 Ave neighs/atom = 169.926 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.826833555384, Press = -0.567512022438205 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7130.8293 -7130.8293 -7207.4534 -7207.4534 296.54323 296.54323 24507.648 24507.648 2077.3072 2077.3072 68000 -7131.5969 -7131.5969 -7208.4342 -7208.4342 297.36826 297.36826 24575.118 24575.118 -3225.1405 -3225.1405 Loop time of 6.09271 on 1 procs for 1000 steps with 2000 atoms Performance: 14.181 ns/day, 1.692 hours/ns, 164.131 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9504 | 5.9504 | 5.9504 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030844 | 0.030844 | 0.030844 | 0.0 | 0.51 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.099916 | 0.099916 | 0.099916 | 0.0 | 1.64 Other | | 0.01148 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340098 ave 340098 max 340098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340098 Ave neighs/atom = 170.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.878337714498, Press = 0.383458696060528 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7131.5969 -7131.5969 -7208.4342 -7208.4342 297.36826 297.36826 24575.118 24575.118 -3225.1405 -3225.1405 69000 -7129.0964 -7129.0964 -7205.592 -7205.592 296.04563 296.04563 24501.958 24501.958 2870.1137 2870.1137 Loop time of 5.01504 on 1 procs for 1000 steps with 2000 atoms Performance: 17.228 ns/day, 1.393 hours/ns, 199.400 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8947 | 4.8947 | 4.8947 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030337 | 0.030337 | 0.030337 | 0.0 | 0.60 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.078605 | 0.078605 | 0.078605 | 0.0 | 1.57 Other | | 0.01137 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339538 ave 339538 max 339538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339538 Ave neighs/atom = 169.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.901307439566, Press = 0.388738226787591 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7129.0964 -7129.0964 -7205.592 -7205.592 296.04563 296.04563 24501.958 24501.958 2870.1137 2870.1137 70000 -7134.6957 -7134.6957 -7208.9734 -7208.9734 287.46249 287.46249 24555.743 24555.743 -1983.3352 -1983.3352 Loop time of 6.22027 on 1 procs for 1000 steps with 2000 atoms Performance: 13.890 ns/day, 1.728 hours/ns, 160.765 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0765 | 6.0765 | 6.0765 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031223 | 0.031223 | 0.031223 | 0.0 | 0.50 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10075 | 0.10075 | 0.10075 | 0.0 | 1.62 Other | | 0.01172 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340004 ave 340004 max 340004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340004 Ave neighs/atom = 170.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.899758950688, Press = -0.300816862530735 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -7134.6957 -7134.6957 -7208.9734 -7208.9734 287.46249 287.46249 24555.743 24555.743 -1983.3352 -1983.3352 71000 -7130.7001 -7130.7001 -7206.1348 -7206.1348 291.94009 291.94009 24517.232 24517.232 1502.2507 1502.2507 Loop time of 5.35594 on 1 procs for 1000 steps with 2000 atoms Performance: 16.132 ns/day, 1.488 hours/ns, 186.709 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2137 | 5.2137 | 5.2137 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031193 | 0.031193 | 0.031193 | 0.0 | 0.58 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.099659 | 0.099659 | 0.099659 | 0.0 | 1.86 Other | | 0.01141 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339608 ave 339608 max 339608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339608 Ave neighs/atom = 169.804 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.866921959561, Press = 0.867934106318584 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -7130.7001 -7130.7001 -7206.1348 -7206.1348 291.94009 291.94009 24517.232 24517.232 1502.2507 1502.2507 72000 -7132.1187 -7132.1187 -7207.7586 -7207.7586 292.73411 292.73411 24539.633 24539.633 -375.82887 -375.82887 Loop time of 5.17702 on 1 procs for 1000 steps with 2000 atoms Performance: 16.689 ns/day, 1.438 hours/ns, 193.161 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0558 | 5.0558 | 5.0558 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030718 | 0.030718 | 0.030718 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.079003 | 0.079003 | 0.079003 | 0.0 | 1.53 Other | | 0.01146 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339844 ave 339844 max 339844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339844 Ave neighs/atom = 169.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.859257959057, Press = -0.901918185624976 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -7132.1187 -7132.1187 -7207.7586 -7207.7586 292.73411 292.73411 24539.633 24539.633 -375.82887 -375.82887 73000 -7130.9627 -7130.9627 -7209.0626 -7209.0626 302.25483 302.25483 24546.319 24546.319 -1150.6832 -1150.6832 Loop time of 5.64301 on 1 procs for 1000 steps with 2000 atoms Performance: 15.311 ns/day, 1.568 hours/ns, 177.211 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4783 | 5.4783 | 5.4783 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051317 | 0.051317 | 0.051317 | 0.0 | 0.91 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10146 | 0.10146 | 0.10146 | 0.0 | 1.80 Other | | 0.01189 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339702 ave 339702 max 339702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339702 Ave neighs/atom = 169.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.870640594599, Press = 1.76167917589382 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -7130.9627 -7130.9627 -7209.0626 -7209.0626 302.25483 302.25483 24546.319 24546.319 -1150.6832 -1150.6832 74000 -7131.437 -7131.437 -7206.7317 -7206.7317 291.39859 291.39859 24505.907 24505.907 2245.7274 2245.7274 Loop time of 6.41824 on 1 procs for 1000 steps with 2000 atoms Performance: 13.462 ns/day, 1.783 hours/ns, 155.806 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.273 | 6.273 | 6.273 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031522 | 0.031522 | 0.031522 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.081674 | 0.081674 | 0.081674 | 0.0 | 1.27 Other | | 0.03204 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339466 ave 339466 max 339466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339466 Ave neighs/atom = 169.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.883757971685, Press = -0.928204971841399 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -7131.437 -7131.437 -7206.7317 -7206.7317 291.39859 291.39859 24505.907 24505.907 2245.7274 2245.7274 75000 -7131.8365 -7131.8365 -7205.8388 -7205.8388 286.39647 286.39647 24553.177 24553.177 -1282.3111 -1282.3111 Loop time of 6.06761 on 1 procs for 1000 steps with 2000 atoms Performance: 14.240 ns/day, 1.685 hours/ns, 164.810 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9416 | 5.9416 | 5.9416 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031739 | 0.031739 | 0.031739 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082291 | 0.082291 | 0.082291 | 0.0 | 1.36 Other | | 0.01192 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339782 ave 339782 max 339782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339782 Ave neighs/atom = 169.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.925632221186, Press = 0.461324565629859 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -7131.8365 -7131.8365 -7205.8388 -7205.8388 286.39647 286.39647 24553.177 24553.177 -1282.3111 -1282.3111 76000 -7132.1461 -7132.1461 -7207.9081 -7207.9081 293.20698 293.20698 24504.714 24504.714 2205.8597 2205.8597 Loop time of 5.21925 on 1 procs for 1000 steps with 2000 atoms Performance: 16.554 ns/day, 1.450 hours/ns, 191.598 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0962 | 5.0962 | 5.0962 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031271 | 0.031271 | 0.031271 | 0.0 | 0.60 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.08015 | 0.08015 | 0.08015 | 0.0 | 1.54 Other | | 0.01164 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339870 ave 339870 max 339870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339870 Ave neighs/atom = 169.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.949476323902, Press = 0.144947857984815 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -7132.1461 -7132.1461 -7207.9081 -7207.9081 293.20698 293.20698 24504.714 24504.714 2205.8597 2205.8597 77000 -7134.2464 -7134.2464 -7208.3958 -7208.3958 286.96609 286.96609 24555.423 24555.423 -1882.3625 -1882.3625 Loop time of 5.38958 on 1 procs for 1000 steps with 2000 atoms Performance: 16.031 ns/day, 1.497 hours/ns, 185.543 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2675 | 5.2675 | 5.2675 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030728 | 0.030728 | 0.030728 | 0.0 | 0.57 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.079877 | 0.079877 | 0.079877 | 0.0 | 1.48 Other | | 0.0114 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339908 ave 339908 max 339908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339908 Ave neighs/atom = 169.954 Neighbor list builds = 0 Dangerous builds = 0 24534.3220635423 LAMMPS calculation completed