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 = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000455856 secs Initial system volume: 43614.2089526979 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17648.467 -17648.467 -17800 -17800 293.15 293.15 43614.209 43614.209 3711.0821 3711.0821 1000 -17485.014 -17485.014 -17638.234 -17638.234 296.41317 296.41317 43868.43 43868.43 2229.824 2229.824 Loop time of 47.4775 on 1 procs for 1000 steps with 4000 atoms Performance: 1.820 ns/day, 13.188 hours/ns, 21.063 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.832 | 46.832 | 46.832 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17302 | 0.17302 | 0.17302 | 0.0 | 0.36 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.41059 | 0.41059 | 0.41059 | 0.0 | 0.86 Other | | 0.0614 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224 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) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17485.014 -17485.014 -17638.234 -17638.234 296.41317 296.41317 43868.43 43868.43 2229.824 2229.824 2000 -17496.676 -17496.676 -17639.452 -17639.452 276.2097 276.2097 43877.837 43877.837 1313.1214 1313.1214 Loop time of 47.5933 on 1 procs for 1000 steps with 4000 atoms Performance: 1.815 ns/day, 13.220 hours/ns, 21.011 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.888 | 46.888 | 46.888 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15336 | 0.15336 | 0.15336 | 0.0 | 0.32 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.51045 | 0.51045 | 0.51045 | 0.0 | 1.07 Other | | 0.04169 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901196 ave 901196 max 901196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901196 Ave neighs/atom = 225.299 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) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17496.676 -17496.676 -17639.452 -17639.452 276.2097 276.2097 43877.837 43877.837 1313.1214 1313.1214 3000 -17492.481 -17492.481 -17646.996 -17646.996 298.91914 298.91914 43891.988 43891.988 816.37992 816.37992 Loop time of 49.0824 on 1 procs for 1000 steps with 4000 atoms Performance: 1.760 ns/day, 13.634 hours/ns, 20.374 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.417 | 48.417 | 48.417 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17348 | 0.17348 | 0.17348 | 0.0 | 0.35 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.45027 | 0.45027 | 0.45027 | 0.0 | 0.92 Other | | 0.04166 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901066 ave 901066 max 901066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901066 Ave neighs/atom = 225.267 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) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17492.481 -17492.481 -17646.996 -17646.996 298.91914 298.91914 43891.988 43891.988 816.37992 816.37992 4000 -17492.184 -17492.184 -17648.005 -17648.005 301.44738 301.44738 43874.177 43874.177 1528.5576 1528.5576 Loop time of 47.7122 on 1 procs for 1000 steps with 4000 atoms Performance: 1.811 ns/day, 13.253 hours/ns, 20.959 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.98 | 46.98 | 46.98 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30104 | 0.30104 | 0.30104 | 0.0 | 0.63 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.37743 | 0.37743 | 0.37743 | 0.0 | 0.79 Other | | 0.05372 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900384 ave 900384 max 900384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900384 Ave neighs/atom = 225.096 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) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17492.184 -17492.184 -17648.005 -17648.005 301.44738 301.44738 43874.177 43874.177 1528.5576 1528.5576 5000 -17495.758 -17495.758 -17646.85 -17646.85 292.29804 292.29804 43855.445 43855.445 2043.8384 2043.8384 Loop time of 47.0009 on 1 procs for 1000 steps with 4000 atoms Performance: 1.838 ns/day, 13.056 hours/ns, 21.276 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.048 | 46.048 | 46.048 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14377 | 0.14377 | 0.14377 | 0.0 | 0.31 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38087 | 0.38087 | 0.38087 | 0.0 | 0.82 Other | | 0.08206 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901324 ave 901324 max 901324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901324 Ave neighs/atom = 225.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.252995345395, Press = -680.298092517652 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17474.654 -17474.654 -17635.499 -17635.499 311.16457 311.16457 43918.068 43918.068 463.57872 463.57872 6000 -17469.736 -17469.736 -17636.016 -17636.016 321.67991 321.67991 43975.1 43975.1 -1502.4875 -1502.4875 Loop time of 43.7185 on 1 procs for 1000 steps with 4000 atoms Performance: 1.976 ns/day, 12.144 hours/ns, 22.874 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.293 | 43.293 | 43.293 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11314 | 0.11314 | 0.11314 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29117 | 0.29117 | 0.29117 | 0.0 | 0.67 Other | | 0.02158 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900682 ave 900682 max 900682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900682 Ave neighs/atom = 225.171 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.731151585509, Press = -58.2680606525673 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17469.736 -17469.736 -17636.016 -17636.016 321.67991 321.67991 43975.1 43975.1 -1502.4875 -1502.4875 7000 -17476.236 -17476.236 -17636.24 -17636.24 309.5381 309.5381 43975.333 43975.333 -1857.709 -1857.709 Loop time of 45.6957 on 1 procs for 1000 steps with 4000 atoms Performance: 1.891 ns/day, 12.693 hours/ns, 21.884 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.195 | 45.195 | 45.195 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0932 | 0.0932 | 0.0932 | 0.0 | 0.20 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.36484 | 0.36484 | 0.36484 | 0.0 | 0.80 Other | | 0.04229 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 00 0 FullNghs: 901392 ave 901392 max 901392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901392 Ave neighs/atom = 225.348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.03207533074, Press = -19.4217283976134 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17497.007 -17497.007 -17648.667 -17648.667 293.39568 293.39568 43860.81 43860.81 1746.4157 1746.4157 8000 -17493.114 -17493.114 -17643.549 -17643.549 291.02789 291.02789 43887.347 43887.347 1079.0917 1079.0917 Loop time of 46.0496 on 1 procs for 1000 steps with 4000 atoms Performance: 1.876 ns/day, 12.792 hours/ns, 21.716 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.516 | 45.516 | 45.516 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12577 | 0.12577 | 0.12577 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34605 | 0.34605 | 0.34605 | 0.0 | 0.75 Other | | 0.0617 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901292 ave 901292 max 901292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901292 Ave neighs/atom = 225.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.968246502038, Press = -10.3278307849404 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17493.114 -17493.114 -17643.549 -17643.549 291.02789 291.02789 43887.347 43887.347 1079.0917 1079.0917 9000 -17498.73 -17498.73 -17649.82 -17649.82 292.29264 292.29264 43879.588 43879.588 1030.9073 1030.9073 Loop time of 44.7219 on 1 procs for 1000 steps with 4000 atoms Performance: 1.932 ns/day, 12.423 hours/ns, 22.360 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.183 | 44.183 | 44.183 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13303 | 0.13303 | 0.13303 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32478 | 0.32478 | 0.32478 | 0.0 | 0.73 Other | | 0.08125 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900996 ave 900996 max 900996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900996 Ave neighs/atom = 225.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.685183177227, Press = -7.19326663551964 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17498.73 -17498.73 -17649.82 -17649.82 292.29264 292.29264 43879.588 43879.588 1030.9073 1030.9073 10000 -17492.43 -17492.43 -17645.273 -17645.273 295.28711 310.28711 43957.016 43957.016 -885.83023 -885.83023 Loop time of 42.5748 on 1 procs for 1000 steps with 4000 atoms Performance: 2.029 ns/day, 11.826 hours/ns, 23.488 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.973 | 41.973 | 41.973 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13372 | 0.13372 | 0.13372 | 0.0 | 0.31 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.4255 | 0.4255 | 0.4255 | 0.0 | 1.00 Other | | 0.04203 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901016 ave 901016 max 901016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901016 Ave neighs/atom = 225.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.889552276303, Press = -11.4642234456735 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17474.095 -17474.095 -17634.486 -17634.486 310.28711 310.28711 43957.016 43957.016 -885.83023 -885.83023 11000 -17471.928 -17471.928 -17633.928 -17633.928 313.39975 313.39975 43972.971 43972.971 -1565.7625 -1565.7625 Loop time of 44.5785 on 1 procs for 1000 steps with 4000 atoms Performance: 1.938 ns/day, 12.383 hours/ns, 22.432 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.088 | 44.088 | 44.088 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10368 | 0.10368 | 0.10368 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32457 | 0.32457 | 0.32457 | 0.0 | 0.73 Other | | 0.0618 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900756 ave 900756 max 900756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900756 Ave neighs/atom = 225.189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.049800326415, Press = -0.475898269375374 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17471.928 -17471.928 -17633.928 -17633.928 313.39975 313.39975 43972.971 43972.971 -1565.7625 -1565.7625 12000 -17472.707 -17472.707 -17632.775 -17632.775 309.66186 309.66186 43899.352 43899.352 1469.6115 1469.6115 Loop time of 44.3909 on 1 procs for 1000 steps with 4000 atoms Performance: 1.946 ns/day, 12.331 hours/ns, 22.527 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.773 | 43.773 | 43.773 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16395 | 0.16395 | 0.16395 | 0.0 | 0.37 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.43199 | 0.43199 | 0.43199 | 0.0 | 0.97 Other | | 0.02181 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900440 ave 900440 max 900440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900440 Ave neighs/atom = 225.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.940156946301, Press = 2.98607176688333 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17472.707 -17472.707 -17632.775 -17632.775 309.66186 309.66186 43899.352 43899.352 1469.6115 1469.6115 13000 -17468.124 -17468.124 -17629.22 -17629.22 311.6516 311.6516 43889.187 43889.187 1992.3048 1992.3048 Loop time of 42.9968 on 1 procs for 1000 steps with 4000 atoms Performance: 2.009 ns/day, 11.944 hours/ns, 23.258 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.229 | 42.229 | 42.229 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10386 | 0.10386 | 0.10386 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.60189 | 0.60189 | 0.60189 | 0.0 | 1.40 Other | | 0.06192 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901110 ave 901110 max 901110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901110 Ave neighs/atom = 225.278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.071608790843, Press = -6.98095647342253 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17468.124 -17468.124 -17629.22 -17629.22 311.6516 311.6516 43889.187 43889.187 1992.3048 1992.3048 14000 -17476.119 -17476.119 -17635.61 -17635.61 308.54622 308.54622 43956.143 43956.143 -1065.2867 -1065.2867 Loop time of 44.7732 on 1 procs for 1000 steps with 4000 atoms Performance: 1.930 ns/day, 12.437 hours/ns, 22.335 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.293 | 44.293 | 44.293 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11383 | 0.11383 | 0.11383 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32494 | 0.32494 | 0.32494 | 0.0 | 0.73 Other | | 0.0414 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901392 ave 901392 max 901392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901392 Ave neighs/atom = 225.348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.091222630882, Press = -9.1494583866981 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17476.119 -17476.119 -17635.61 -17635.61 308.54622 308.54622 43956.143 43956.143 -1065.2867 -1065.2867 15000 -17471.633 -17471.633 -17632.565 -17632.565 311.33354 311.33354 43967.342 43967.342 -1173.5083 -1173.5083 Loop time of 50.5763 on 1 procs for 1000 steps with 4000 atoms Performance: 1.708 ns/day, 14.049 hours/ns, 19.772 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.883 | 49.883 | 49.883 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16616 | 0.16616 | 0.16616 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48433 | 0.48433 | 0.48433 | 0.0 | 0.96 Other | | 0.04284 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900424 ave 900424 max 900424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900424 Ave neighs/atom = 225.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.910612831032, Press = -1.79184263336798 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17471.633 -17471.633 -17632.565 -17632.565 311.33354 311.33354 43967.342 43967.342 -1173.5083 -1173.5083 16000 -17475.451 -17475.451 -17634.77 -17634.77 308.21282 308.21282 43928.334 43928.334 213.13553 213.13553 Loop time of 50.1883 on 1 procs for 1000 steps with 4000 atoms Performance: 1.722 ns/day, 13.941 hours/ns, 19.925 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.343 | 49.343 | 49.343 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19377 | 0.19377 | 0.19377 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.52897 | 0.52897 | 0.52897 | 0.0 | 1.05 Other | | 0.122 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900696 ave 900696 max 900696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900696 Ave neighs/atom = 225.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.851436208201, Press = 0.0667681531370799 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17475.451 -17475.451 -17634.77 -17634.77 308.21282 308.21282 43928.334 43928.334 213.13553 213.13553 17000 -17471.264 -17471.264 -17633.44 -17633.44 313.74134 313.74134 43917.262 43917.262 802.08012 802.08012 Loop time of 46.8674 on 1 procs for 1000 steps with 4000 atoms Performance: 1.843 ns/day, 13.019 hours/ns, 21.337 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.037 | 46.037 | 46.037 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22303 | 0.22303 | 0.22303 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53582 | 0.53582 | 0.53582 | 0.0 | 1.14 Other | | 0.07166 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900890 ave 900890 max 900890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900890 Ave neighs/atom = 225.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.02308612373, Press = -2.39965578327788 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17471.264 -17471.264 -17633.44 -17633.44 313.74134 313.74134 43917.262 43917.262 802.08012 802.08012 18000 -17472.827 -17472.827 -17634.385 -17634.385 312.54535 312.54535 43922.804 43922.804 530.48948 530.48948 Loop time of 45.189 on 1 procs for 1000 steps with 4000 atoms Performance: 1.912 ns/day, 12.552 hours/ns, 22.129 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.629 | 44.629 | 44.629 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11351 | 0.11351 | 0.11351 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40482 | 0.40482 | 0.40482 | 0.0 | 0.90 Other | | 0.04164 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901190 ave 901190 max 901190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901190 Ave neighs/atom = 225.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.044727388053, Press = -2.99259597093392 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17472.827 -17472.827 -17634.385 -17634.385 312.54535 312.54535 43922.804 43922.804 530.48948 530.48948 19000 -17474.519 -17474.519 -17636.075 -17636.075 312.54143 312.54143 43939.511 43939.511 -165.36522 -165.36522 Loop time of 47.0307 on 1 procs for 1000 steps with 4000 atoms Performance: 1.837 ns/day, 13.064 hours/ns, 21.263 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.491 | 46.491 | 46.491 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073282 | 0.073282 | 0.073282 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42493 | 0.42493 | 0.42493 | 0.0 | 0.90 Other | | 0.04193 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900772 ave 900772 max 900772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900772 Ave neighs/atom = 225.193 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.040996062645, Press = -3.5368858571421 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17474.519 -17474.519 -17636.075 -17636.075 312.54143 312.54143 43939.511 43939.511 -165.36522 -165.36522 20000 -17469.009 -17469.009 -17630.995 -17630.995 313.37295 313.37295 43960.65 43960.65 -783.50937 -783.50937 Loop time of 47.2001 on 1 procs for 1000 steps with 4000 atoms Performance: 1.831 ns/day, 13.111 hours/ns, 21.186 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.601 | 46.601 | 46.601 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092611 | 0.092611 | 0.092611 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42491 | 0.42491 | 0.42491 | 0.0 | 0.90 Other | | 0.08183 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900640 ave 900640 max 900640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900640 Ave neighs/atom = 225.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.082668439735, Press = -1.76819768443923 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17469.009 -17469.009 -17630.995 -17630.995 313.37295 313.37295 43960.65 43960.65 -783.50937 -783.50937 21000 -17473.01 -17473.01 -17632.424 -17632.424 308.39701 308.39701 43926.977 43926.977 487.6026 487.6026 Loop time of 45.1879 on 1 procs for 1000 steps with 4000 atoms Performance: 1.912 ns/day, 12.552 hours/ns, 22.130 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.569 | 44.569 | 44.569 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17302 | 0.17302 | 0.17302 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4041 | 0.4041 | 0.4041 | 0.0 | 0.89 Other | | 0.04161 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900576 ave 900576 max 900576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900576 Ave neighs/atom = 225.144 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.192252464802, Press = 1.1049206937497 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17473.01 -17473.01 -17632.424 -17632.424 308.39701 308.39701 43926.977 43926.977 487.6026 487.6026 22000 -17473.7 -17473.7 -17635.633 -17635.633 313.26958 313.26958 43866.663 43866.663 2650.4589 2650.4589 Loop time of 45.4513 on 1 procs for 1000 steps with 4000 atoms Performance: 1.901 ns/day, 12.625 hours/ns, 22.002 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.992 | 44.992 | 44.992 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13309 | 0.13309 | 0.13309 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28437 | 0.28437 | 0.28437 | 0.0 | 0.63 Other | | 0.04171 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900866 ave 900866 max 900866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900866 Ave neighs/atom = 225.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.245711915339, Press = -1.83502986556472 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17473.7 -17473.7 -17635.633 -17635.633 313.26958 313.26958 43866.663 43866.663 2650.4589 2650.4589 23000 -17473.234 -17473.234 -17633.812 -17633.812 310.64893 310.64893 43928.715 43928.715 170.34106 170.34106 Loop time of 45.1297 on 1 procs for 1000 steps with 4000 atoms Performance: 1.914 ns/day, 12.536 hours/ns, 22.158 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.605 | 44.605 | 44.605 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093014 | 0.093014 | 0.093014 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36597 | 0.36597 | 0.36597 | 0.0 | 0.81 Other | | 0.06611 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901508 ave 901508 max 901508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901508 Ave neighs/atom = 225.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.31662116088, Press = -4.88665040697665 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17473.234 -17473.234 -17633.812 -17633.812 310.64893 310.64893 43928.715 43928.715 170.34106 170.34106 24000 -17471.406 -17471.406 -17631.692 -17631.692 310.08349 310.08349 43959.416 43959.416 -818.11749 -818.11749 Loop time of 46.4742 on 1 procs for 1000 steps with 4000 atoms Performance: 1.859 ns/day, 12.910 hours/ns, 21.517 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.837 | 45.837 | 45.837 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15899 | 0.15899 | 0.15899 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43661 | 0.43661 | 0.43661 | 0.0 | 0.94 Other | | 0.04176 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900786 ave 900786 max 900786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900786 Ave neighs/atom = 225.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.28026316659, Press = -2.19979633809213 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17471.406 -17471.406 -17631.692 -17631.692 310.08349 310.08349 43959.416 43959.416 -818.11749 -818.11749 25000 -17468.479 -17468.479 -17631.726 -17631.726 315.81184 315.81184 43947.214 43947.214 -334.98846 -334.98846 Loop time of 46.8536 on 1 procs for 1000 steps with 4000 atoms Performance: 1.844 ns/day, 13.015 hours/ns, 21.343 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.385 | 46.385 | 46.385 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16244 | 0.16244 | 0.16244 | 0.0 | 0.35 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.26422 | 0.26422 | 0.26422 | 0.0 | 0.56 Other | | 0.04181 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900668 ave 900668 max 900668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900668 Ave neighs/atom = 225.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.294216169876, Press = -1.0334006448615 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17468.479 -17468.479 -17631.726 -17631.726 315.81184 315.81184 43947.214 43947.214 -334.98846 -334.98846 26000 -17474.978 -17474.978 -17635.184 -17635.184 309.92951 309.92951 43925.572 43925.572 348.20798 348.20798 Loop time of 45.835 on 1 procs for 1000 steps with 4000 atoms Performance: 1.885 ns/day, 12.732 hours/ns, 21.817 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.163 | 45.163 | 45.163 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17286 | 0.17286 | 0.17286 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46715 | 0.46715 | 0.46715 | 0.0 | 1.02 Other | | 0.03165 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900634 ave 900634 max 900634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900634 Ave neighs/atom = 225.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.276470863624, Press = -1.36568647990442 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17474.978 -17474.978 -17635.184 -17635.184 309.92951 309.92951 43925.572 43925.572 348.20798 348.20798 27000 -17465.084 -17465.084 -17632.653 -17632.653 324.17384 324.17384 43925.151 43925.151 637.01203 637.01203 Loop time of 45.2936 on 1 procs for 1000 steps with 4000 atoms Performance: 1.908 ns/day, 12.582 hours/ns, 22.078 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.743 | 44.743 | 44.743 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083282 | 0.083282 | 0.083282 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40532 | 0.40532 | 0.40532 | 0.0 | 0.89 Other | | 0.062 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900784 ave 900784 max 900784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900784 Ave neighs/atom = 225.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.31903383555, Press = -2.13524071132712 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17465.084 -17465.084 -17632.653 -17632.653 324.17384 324.17384 43925.151 43925.151 637.01203 637.01203 28000 -17472.533 -17472.533 -17633.907 -17633.907 312.18855 312.18855 43932.928 43932.928 51.841046 51.841046 Loop time of 42.0504 on 1 procs for 1000 steps with 4000 atoms Performance: 2.055 ns/day, 11.681 hours/ns, 23.781 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.55 | 41.55 | 41.55 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092712 | 0.092712 | 0.092712 | 0.0 | 0.22 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.35587 | 0.35587 | 0.35587 | 0.0 | 0.85 Other | | 0.05189 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901026 ave 901026 max 901026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901026 Ave neighs/atom = 225.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.356970057003, Press = -3.15150754032609 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17472.533 -17472.533 -17633.907 -17633.907 312.18855 312.18855 43932.928 43932.928 51.841046 51.841046 29000 -17470.926 -17470.926 -17633.691 -17633.691 314.87996 314.87996 43992.583 43992.583 -2250.2147 -2250.2147 Loop time of 39.326 on 1 procs for 1000 steps with 4000 atoms Performance: 2.197 ns/day, 10.924 hours/ns, 25.428 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.839 | 38.839 | 38.839 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072549 | 0.072549 | 0.072549 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37326 | 0.37326 | 0.37326 | 0.0 | 0.95 Other | | 0.0415 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900786 ave 900786 max 900786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900786 Ave neighs/atom = 225.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.417802179625, Press = -1.93819423455588 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17470.926 -17470.926 -17633.691 -17633.691 314.87996 314.87996 43992.583 43992.583 -2250.2147 -2250.2147 30000 -17472.3 -17472.3 -17634.352 -17634.352 313.501 313.501 43949.684 43949.684 -710.67338 -710.67338 Loop time of 40.053 on 1 procs for 1000 steps with 4000 atoms Performance: 2.157 ns/day, 11.126 hours/ns, 24.967 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.464 | 39.464 | 39.464 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1641 | 0.1641 | 0.1641 | 0.0 | 0.41 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38311 | 0.38311 | 0.38311 | 0.0 | 0.96 Other | | 0.04147 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900450 ave 900450 max 900450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900450 Ave neighs/atom = 225.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.413452408859, Press = 0.995523247152436 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17472.3 -17472.3 -17634.352 -17634.352 313.501 313.501 43949.684 43949.684 -710.67338 -710.67338 31000 -17471.713 -17471.713 -17635.213 -17635.213 316.30137 316.30137 43891.092 43891.092 1650.4565 1650.4565 Loop time of 38.7448 on 1 procs for 1000 steps with 4000 atoms Performance: 2.230 ns/day, 10.762 hours/ns, 25.810 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.368 | 38.368 | 38.368 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051945 | 0.051945 | 0.051945 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28359 | 0.28359 | 0.28359 | 0.0 | 0.73 Other | | 0.04145 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900844 ave 900844 max 900844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900844 Ave neighs/atom = 225.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.361301162285, Press = -0.299323800059634 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17471.713 -17471.713 -17635.213 -17635.213 316.30137 316.30137 43891.092 43891.092 1650.4565 1650.4565 32000 -17471.649 -17471.649 -17636.52 -17636.52 318.95484 318.95484 43907.71 43907.71 955.30196 955.30196 Loop time of 39.898 on 1 procs for 1000 steps with 4000 atoms Performance: 2.166 ns/day, 11.083 hours/ns, 25.064 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.439 | 39.439 | 39.439 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082898 | 0.082898 | 0.082898 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33408 | 0.33408 | 0.33408 | 0.0 | 0.84 Other | | 0.04235 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901234 ave 901234 max 901234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901234 Ave neighs/atom = 225.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.28013984542, Press = -2.62994589721671 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17471.649 -17471.649 -17636.52 -17636.52 318.95484 318.95484 43907.71 43907.71 955.30196 955.30196 33000 -17475.743 -17475.743 -17634.459 -17634.459 307.04633 307.04633 43958.801 43958.801 -1084.5468 -1084.5468 Loop time of 38.2106 on 1 procs for 1000 steps with 4000 atoms Performance: 2.261 ns/day, 10.614 hours/ns, 26.171 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.748 | 37.748 | 37.748 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073237 | 0.073237 | 0.073237 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34736 | 0.34736 | 0.34736 | 0.0 | 0.91 Other | | 0.04187 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901074 ave 901074 max 901074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901074 Ave neighs/atom = 225.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.273983726431, Press = -2.59105861614508 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17475.743 -17475.743 -17634.459 -17634.459 307.04633 307.04633 43958.801 43958.801 -1084.5468 -1084.5468 34000 -17471.454 -17471.454 -17630.557 -17630.557 307.79591 307.79591 43977.379 43977.379 -1565.4327 -1565.4327 Loop time of 37.7425 on 1 procs for 1000 steps with 4000 atoms Performance: 2.289 ns/day, 10.484 hours/ns, 26.495 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.235 | 37.235 | 37.235 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072172 | 0.072172 | 0.072172 | 0.0 | 0.19 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.37338 | 0.37338 | 0.37338 | 0.0 | 0.99 Other | | 0.06153 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900740 ave 900740 max 900740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900740 Ave neighs/atom = 225.185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.335604793493, Press = -0.258122231250253 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17471.454 -17471.454 -17630.557 -17630.557 307.79591 307.79591 43977.379 43977.379 -1565.4327 -1565.4327 35000 -17468.481 -17468.481 -17631.88 -17631.88 316.10632 316.10632 43917.274 43917.274 837.31362 837.31362 Loop time of 37.5314 on 1 procs for 1000 steps with 4000 atoms Performance: 2.302 ns/day, 10.425 hours/ns, 26.644 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.013 | 37.013 | 37.013 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072249 | 0.072249 | 0.072249 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36448 | 0.36448 | 0.36448 | 0.0 | 0.97 Other | | 0.08157 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900422 ave 900422 max 900422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900422 Ave neighs/atom = 225.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.316988329568, Press = 0.402611232038792 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17468.481 -17468.481 -17631.88 -17631.88 316.10632 316.10632 43917.274 43917.274 837.31362 837.31362 36000 -17471.672 -17471.672 -17634.255 -17634.255 314.52864 314.52864 43886.521 43886.521 1838.092 1838.092 Loop time of 37.1229 on 1 procs for 1000 steps with 4000 atoms Performance: 2.327 ns/day, 10.312 hours/ns, 26.938 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.705 | 36.705 | 36.705 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072639 | 0.072639 | 0.072639 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29345 | 0.29345 | 0.29345 | 0.0 | 0.79 Other | | 0.0517 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901394 ave 901394 max 901394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901394 Ave neighs/atom = 225.349 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.321937048394, Press = -1.56038129186513 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17471.672 -17471.672 -17634.255 -17634.255 314.52864 314.52864 43886.521 43886.521 1838.092 1838.092 37000 -17471.227 -17471.227 -17635.52 -17635.52 317.83506 317.83506 43946.083 43946.083 -566.58811 -566.58811 Loop time of 35.3553 on 1 procs for 1000 steps with 4000 atoms Performance: 2.444 ns/day, 9.821 hours/ns, 28.284 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.75 | 34.75 | 34.75 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13287 | 0.13287 | 0.13287 | 0.0 | 0.38 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.45118 | 0.45118 | 0.45118 | 0.0 | 1.28 Other | | 0.0215 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901400 ave 901400 max 901400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901400 Ave neighs/atom = 225.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.308237827751, Press = -2.33733770136165 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17471.227 -17471.227 -17635.52 -17635.52 317.83506 317.83506 43946.083 43946.083 -566.58811 -566.58811 38000 -17481.379 -17481.379 -17638.791 -17638.791 304.52435 304.52435 43962.732 43962.732 -1550.1646 -1550.1646 Loop time of 36.9873 on 1 procs for 1000 steps with 4000 atoms Performance: 2.336 ns/day, 10.274 hours/ns, 27.036 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.325 | 36.325 | 36.325 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17254 | 0.17254 | 0.17254 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4684 | 0.4684 | 0.4684 | 0.0 | 1.27 Other | | 0.02139 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900866 ave 900866 max 900866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900866 Ave neighs/atom = 225.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.287666256878, Press = -1.2913210869953 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17481.379 -17481.379 -17638.791 -17638.791 304.52435 304.52435 43962.732 43962.732 -1550.1646 -1550.1646 39000 -17469.914 -17469.914 -17631.409 -17631.409 312.42409 312.42409 43945.944 43945.944 -454.0549 -454.0549 of 31.7304 on 1 procs for 1000 steps with 4000 atoms Performance: 2.723 ns/day, 8.814 hours/ns, 31.516 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.412 | 31.412 | 31.412 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072588 | 0.072588 | 0.072588 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.20486 | 0.20486 | 0.20486 | 0.0 | 0.65 Other | | 0.04118 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900338 ave 900338 max 900338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900338 Ave neighs/atom = 225.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.558457370499, Press = 0.186859701859611 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17513.713 -17513.713 -17656.328 -17656.328 275.89762 275.89762 43883.125 43883.125 316.01941 316.01941 40000 -17522.188 -17522.188 -17660.428 -17660.428 267.43599 267.43599 43866.747 43866.747 598.35029 598.35029 Loop time of 32.9044 on 1 procs for 1000 steps with 4000 atoms Performance: 2.626 ns/day, 9.140 hours/ns, 30.391 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.52 | 32.52 | 32.52 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092471 | 0.092471 | 0.092471 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27075 | 0.27075 | 0.27075 | 0.0 | 0.82 Other | | 0.02114 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900424 ave 900424 max 900424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900424 Ave neighs/atom = 225.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.548564255094, Press = 0.410134744419176 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17522.188 -17522.188 -17660.428 -17660.428 267.43599 267.43599 43866.747 43866.747 598.35029 598.35029 41000 -17514.642 -17514.642 -17656.889 -17656.889 275.18496 275.18496 43888.225 43888.225 92.584367 92.584367 Loop time of 35.9831 on 1 procs for 1000 steps with 4000 atoms Performance: 2.401 ns/day, 9.995 hours/ns, 27.791 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.347 | 35.347 | 35.347 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11363 | 0.11363 | 0.11363 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4616 | 0.4616 | 0.4616 | 0.0 | 1.28 Other | | 0.06132 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900412 ave 900412 max 900412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900412 Ave neighs/atom = 225.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.51465332885, Press = 1.06774432168742 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17514.642 -17514.642 -17656.889 -17656.889 275.18496 275.18496 43888.225 43888.225 92.584367 92.584367 42000 -17508.746 -17508.746 -17653.752 -17653.752 280.52449 280.52449 43942.932 43942.932 -1795.6313 -1795.6313 Loop time of 30.922 on 1 procs for 1000 steps with 4000 atoms Performance: 2.794 ns/day, 8.589 hours/ns, 32.339 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.546 | 30.546 | 30.546 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092367 | 0.092367 | 0.092367 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24347 | 0.24347 | 0.24347 | 0.0 | 0.79 Other | | 0.03969 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900104 ave 900104 max 900104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900104 Ave neighs/atom = 225.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.560674300743, Press = 0.950498137288994 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17508.746 -17508.746 -17653.752 -17653.752 280.52449 280.52449 43942.932 43942.932 -1795.6313 -1795.6313 43000 -17515.374 -17515.374 -17654.645 -17654.645 269.42789 269.42789 43940.821 43940.821 -1987.5614 -1987.5614 Loop time of 33.1046 on 1 procs for 1000 steps with 4000 atoms Performance: 2.610 ns/day, 9.196 hours/ns, 30.207 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.677 | 32.677 | 32.677 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11233 | 0.11233 | 0.11233 | 0.0 | 0.34 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29419 | 0.29419 | 0.29419 | 0.0 | 0.89 Other | | 0.02133 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899918 ave 899918 max 899918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899918 Ave neighs/atom = 224.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.610850094892, Press = -0.834378330031437 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17515.374 -17515.374 -17654.645 -17654.645 269.42789 269.42789 43940.821 43940.821 -1987.5614 -1987.5614 44000 -17514.17 -17514.17 -17656.382 -17656.382 275.1193 275.1193 43879.601 43879.601 508.7676 508.7676 Loop time of 33.0258 on 1 procs for 1000 steps with 4000 atoms Performance: 2.616 ns/day, 9.174 hours/ns, 30.279 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.678 | 32.678 | 32.678 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09241 | 0.09241 | 0.09241 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21403 | 0.21403 | 0.21403 | 0.0 | 0.65 Other | | 0.04116 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900070 ave 900070 max 900070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900070 Ave neighs/atom = 225.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.622470218139, Press = -0.728138067962224 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17514.17 -17514.17 -17656.382 -17656.382 275.1193 275.1193 43879.601 43879.601 508.7676 508.7676 45000 -17515.739 -17515.739 -17656.794 -17656.794 272.88007 272.88007 43872.624 43872.624 750.15746 750.15746 Loop time of 35.438 on 1 procs for 1000 steps with 4000 atoms Performance: 2.438 ns/day, 9.844 hours/ns, 28.218 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.018 | 35.018 | 35.018 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11268 | 0.11268 | 0.11268 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26328 | 0.26328 | 0.26328 | 0.0 | 0.74 Other | | 0.04369 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900508 ave 900508 max 900508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900508 Ave neighs/atom = 225.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.648504690163, Press = 0.15726654251351 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17515.739 -17515.739 -17656.794 -17656.794 272.88007 272.88007 43872.624 43872.624 750.15746 750.15746 46000 -17512.318 -17512.318 -17654.715 -17654.715 275.47643 275.47643 43887.466 43887.466 192.4035 192.4035 Loop time of 33.7073 on 1 procs for 1000 steps with 4000 atoms Performance: 2.563 ns/day, 9.363 hours/ns, 29.667 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.339 | 33.339 | 33.339 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092543 | 0.092543 | 0.092543 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25411 | 0.25411 | 0.25411 | 0.0 | 0.75 Other | | 0.02127 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900432 ave 900432 max 900432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900432 Ave neighs/atom = 225.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.657580048798, Press = 0.745345466855365 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17512.318 -17512.318 -17654.715 -17654.715 275.47643 275.47643 43887.466 43887.466 192.4035 192.4035 47000 -17515.774 -17515.774 -17654.819 -17654.819 268.99239 268.99239 43913.307 43913.307 -875.23963 -875.23963 Loop time of 34.8385 on 1 procs for 1000 steps with 4000 atoms Performance: 2.480 ns/day, 9.677 hours/ns, 28.704 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.382 | 34.382 | 34.382 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092476 | 0.092476 | 0.092476 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32322 | 0.32322 | 0.32322 | 0.0 | 0.93 Other | | 0.04114 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900558 ave 900558 max 900558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900558 Ave neighs/atom = 225.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.688816092228, Press = 0.623822642375509 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17515.774 -17515.774 -17654.819 -17654.819 268.99239 268.99239 43913.307 43913.307 -875.23963 -875.23963 48000 -17512.539 -17512.539 -17654.119 -17654.119 273.89662 273.89662 43927.48 43927.48 -1357.0707 -1357.0707 Loop time of 33.565 on 1 procs for 1000 steps with 4000 atoms Performance: 2.574 ns/day, 9.324 hours/ns, 29.793 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.08 | 33.08 | 33.08 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09225 | 0.09225 | 0.09225 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35114 | 0.35114 | 0.35114 | 0.0 | 1.05 Other | | 0.04115 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900048 ave 900048 max 900048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900048 Ave neighs/atom = 225.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.738015811793, Press = -0.90961284974089 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17512.539 -17512.539 -17654.119 -17654.119 273.89662 273.89662 43927.48 43927.48 -1357.0707 -1357.0707 49000 -17513.218 -17513.218 -17656.021 -17656.021 276.26182 276.26182 43845.904 43845.904 1821.5954 1821.5954 Loop time of 31.911 on 1 procs for 1000 steps with 4000 atoms Performance: 2.708 ns/day, 8.864 hours/ns, 31.337 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 | 31.573 | 31.573 | 31.573 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11262 | 0.11262 | 0.11262 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18449 | 0.18449 | 0.18449 | 0.0 | 0.58 Other | | 0.04112 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900222 ave 900222 max 900222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900222 Ave neighs/atom = 225.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.72223263738, Press = -1.19971040798615 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17513.218 -17513.218 -17656.021 -17656.021 276.26182 276.26182 43845.904 43845.904 1821.5954 1821.5954 50000 -17515.515 -17515.515 -17654.554 -17654.554 268.97956 268.97956 43854.166 43854.166 1508.0163 1508.0163 Loop time of 32.2282 on 1 procs for 1000 steps with 4000 atoms Performance: 2.681 ns/day, 8.952 hours/ns, 31.029 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.89 | 31.89 | 31.89 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052624 | 0.052624 | 0.052624 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24424 | 0.24424 | 0.24424 | 0.0 | 0.76 Other | | 0.04133 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900688 ave 900688 max 900688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900688 Ave neighs/atom = 225.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.710359656414, Press = 0.609656673041991 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17515.515 -17515.515 -17654.554 -17654.554 268.97956 268.97956 43854.166 43854.166 1508.0163 1508.0163 51000 -17510.633 -17510.633 -17655.783 -17655.783 280.80239 280.80239 43894.27 43894.27 -23.706767 -23.706767 Loop time of 32.7958 on 1 procs for 1000 steps with 4000 atoms Performance: 2.634 ns/day, 9.110 hours/ns, 30.492 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.459 | 32.459 | 32.459 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072451 | 0.072451 | 0.072451 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24325 | 0.24325 | 0.24325 | 0.0 | 0.74 Other | | 0.02101 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900622 ave 900622 max 900622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900622 Ave neighs/atom = 225.155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.729145898092, Press = 0.68533000065381 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17510.633 -17510.633 -17655.783 -17655.783 280.80239 280.80239 43894.27 43894.27 -23.706767 -23.706767 52000 -17517.223 -17517.223 -17657.446 -17657.446 271.27152 271.27152 43912.32 43912.32 -914.5707 -914.5707 Loop time of 27.3303 on 1 procs for 1000 steps with 4000 atoms Performance: 3.161 ns/day, 7.592 hours/ns, 36.589 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27 | 27 | 27 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07451 | 0.07451 | 0.07451 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23442 | 0.23442 | 0.23442 | 0.0 | 0.86 Other | | 0.02176 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900326 ave 900326 max 900326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900326 Ave neighs/atom = 225.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.750334561134, Press = 0.44617781390668 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17517.223 -17517.223 -17657.446 -17657.446 271.27152 271.27152 43912.32 43912.32 -914.5707 -914.5707 53000 -17512.684 -17512.684 -17656.266 -17656.266 277.7706 277.7706 43922.105 43922.105 -1217.1264 -1217.1264 Loop time of 36.2893 on 1 procs for 1000 steps with 4000 atoms Performance: 2.381 ns/day, 10.080 hours/ns, 27.556 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.904 | 35.904 | 35.904 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072657 | 0.072657 | 0.072657 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29157 | 0.29157 | 0.29157 | 0.0 | 0.80 Other | | 0.02127 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900090 ave 900090 max 900090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900090 Ave neighs/atom = 225.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.760969450464, Press = -0.519696736844377 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17512.684 -17512.684 -17656.266 -17656.266 277.7706 277.7706 43922.105 43922.105 -1217.1264 -1217.1264 54000 -17513.473 -17513.473 -17656.041 -17656.041 275.80861 275.80861 43855.476 43855.476 1390.232 1390.232 Loop time of 38.871 on 1 procs for 1000 steps with 4000 atoms Performance: 2.223 ns/day, 10.797 hours/ns, 25.726 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.422 | 38.422 | 38.422 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082483 | 0.082483 | 0.082483 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32483 | 0.32483 | 0.32483 | 0.0 | 0.84 Other | | 0.04148 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900146 ave 900146 max 900146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900146 Ave neighs/atom = 225.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.761604932265, Press = -1.10272588104132 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17513.473 -17513.473 -17656.041 -17656.041 275.80861 275.80861 43855.476 43855.476 1390.232 1390.232 55000 -17515.514 -17515.514 -17655.205 -17655.205 270.24141 270.24141 43828.758 43828.758 2541.9079 2541.9079 Loop time of 38.0406 on 1 procs for 1000 steps with 4000 atoms Performance: 2.271 ns/day, 10.567 hours/ns, 26.288 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.58 | 37.58 | 37.58 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13282 | 0.13282 | 0.13282 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30634 | 0.30634 | 0.30634 | 0.0 | 0.81 Other | | 0.02125 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900608 ave 900608 max 900608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900608 Ave neighs/atom = 225.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.781631682406, Press = 0.484263237926499 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17515.514 -17515.514 -17655.205 -17655.205 270.24141 270.24141 43828.758 43828.758 2541.9079 2541.9079 56000 -17513.794 -17513.794 -17654.521 -17654.521 272.24568 272.24568 43891.038 43891.038 14.75635 14.75635 Loop time of 39.4536 on 1 procs for 1000 steps with 4000 atoms Performance: 2.190 ns/day, 10.959 hours/ns, 25.346 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.813 | 38.813 | 38.813 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16324 | 0.16324 | 0.16324 | 0.0 | 0.41 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.43559 | 0.43559 | 0.43559 | 0.0 | 1.10 Other | | 0.04138 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900912 ave 900912 max 900912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900912 Ave neighs/atom = 225.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.770315567867, Press = 0.913631613076173 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17513.794 -17513.794 -17654.521 -17654.521 272.24568 272.24568 43891.038 43891.038 14.75635 14.75635 57000 -17517.947 -17517.947 -17655.314 -17655.314 265.74658 265.74658 43921.201 43921.201 -1289.341 -1289.341 Loop time of 40.6174 on 1 procs for 1000 steps with 4000 atoms Performance: 2.127 ns/day, 11.283 hours/ns, 24.620 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.263 | 40.263 | 40.263 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073083 | 0.073083 | 0.073083 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25937 | 0.25937 | 0.25937 | 0.0 | 0.64 Other | | 0.02236 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900344 ave 900344 max 900344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900344 Ave neighs/atom = 225.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.778979260489, Press = 0.487635253490583 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17517.947 -17517.947 -17655.314 -17655.314 265.74658 265.74658 43921.201 43921.201 -1289.341 -1289.341 58000 -17512.012 -17512.012 -17654.308 -17654.308 275.28063 275.28063 43913.397 43913.397 -808.73849 -808.73849 Loop time of 39.5013 on 1 procs for 1000 steps with 4000 atoms Performance: 2.187 ns/day, 10.973 hours/ns, 25.316 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.94 | 38.94 | 38.94 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.113 | 0.113 | 0.113 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42725 | 0.42725 | 0.42725 | 0.0 | 1.08 Other | | 0.02131 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900062 ave 900062 max 900062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900062 Ave neighs/atom = 225.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.752490863116, Press = -0.232780788041309 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17512.012 -17512.012 -17654.308 -17654.308 275.28063 275.28063 43913.397 43913.397 -808.73849 -808.73849 59000 -17515.873 -17515.873 -17656.617 -17656.617 272.27791 272.27791 43856.871 43856.871 1373.4777 1373.4777 Loop time of 38.9727 on 1 procs for 1000 steps with 4000 atoms Performance: 2.217 ns/day, 10.826 hours/ns, 25.659 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.352 | 38.352 | 38.352 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092983 | 0.092983 | 0.092983 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44639 | 0.44639 | 0.44639 | 0.0 | 1.15 Other | | 0.08184 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900338 ave 900338 max 900338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900338 Ave neighs/atom = 225.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.777654712901, Press = -0.404099966995707 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17515.873 -17515.873 -17656.617 -17656.617 272.27791 272.27791 43856.871 43856.871 1373.4777 1373.4777 60000 -17512.517 -17512.517 -17655.981 -17655.981 277.54131 277.54131 43825.002 43825.002 2648.5102 2648.5102 Loop time of 45.233 on 1 procs for 1000 steps with 4000 atoms Performance: 1.910 ns/day, 12.565 hours/ns, 22.108 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.622 | 44.622 | 44.622 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1234 | 0.1234 | 0.1234 | 0.0 | 0.27 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.40572 | 0.40572 | 0.40572 | 0.0 | 0.90 Other | | 0.08151 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900530 ave 900530 max 900530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900530 Ave neighs/atom = 225.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.82069840236, Press = 0.779369570319981 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17512.517 -17512.517 -17655.981 -17655.981 277.54131 277.54131 43825.002 43825.002 2648.5102 2648.5102 61000 -17514.293 -17514.293 -17657.294 -17657.294 276.64474 276.64474 43891.168 43891.168 -43.885797 -43.885797 Loop time of 47.3362 on 1 procs for 1000 steps with 4000 atoms Performance: 1.825 ns/day, 13.149 hours/ns, 21.126 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.635 | 46.635 | 46.635 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15517 | 0.15517 | 0.15517 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.5251 | 0.5251 | 0.5251 | 0.0 | 1.11 Other | | 0.02126 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900928 ave 900928 max 900928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900928 Ave neighs/atom = 225.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.840654822215, Press = 1.08898664061466 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17514.293 -17514.293 -17657.294 -17657.294 276.64474 276.64474 43891.168 43891.168 -43.885797 -43.885797 62000 -17514.442 -17514.442 -17656.539 -17656.539 274.89723 274.89723 43900.14 43900.14 -338.77549 -338.77549 Loop time of 47.8426 on 1 procs for 1000 steps with 4000 atoms Performance: 1.806 ns/day, 13.290 hours/ns, 20.902 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.259 | 47.259 | 47.259 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14525 | 0.14525 | 0.14525 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34627 | 0.34627 | 0.34627 | 0.0 | 0.72 Other | | 0.09187 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900334 ave 900334 max 900334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900334 Ave neighs/atom = 225.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.862397366727, Press = 0.343541928496522 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17514.442 -17514.442 -17656.539 -17656.539 274.89723 274.89723 43900.14 43900.14 -338.77549 -338.77549 63000 -17513.046 -17513.046 -17655.058 -17655.058 274.7322 274.7322 43895.434 43895.434 -145.54335 -145.54335 Loop time of 45.4379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.901 ns/day, 12.622 hours/ns, 22.008 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.907 | 44.907 | 44.907 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13369 | 0.13369 | 0.13369 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37469 | 0.37469 | 0.37469 | 0.0 | 0.82 Other | | 0.02198 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900260 ave 900260 max 900260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900260 Ave neighs/atom = 225.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.850083992319, Press = 0.145601612926985 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17513.046 -17513.046 -17655.058 -17655.058 274.7322 274.7322 43895.434 43895.434 -145.54335 -145.54335 64000 -17515.281 -17515.281 -17655.432 -17655.432 271.13196 271.13196 43879.211 43879.211 457.00875 457.00875 Loop time of 47.5959 on 1 procs for 1000 steps with 4000 atoms Performance: 1.815 ns/day, 13.221 hours/ns, 21.010 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.092 | 47.092 | 47.092 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11337 | 0.11337 | 0.11337 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29722 | 0.29722 | 0.29722 | 0.0 | 0.62 Other | | 0.09341 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900478 ave 900478 max 900478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900478 Ave neighs/atom = 225.119 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.859548617015, Press = 0.171460398250364 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17515.281 -17515.281 -17655.432 -17655.432 271.13196 271.13196 43879.211 43879.211 457.00875 457.00875 65000 -17510.375 -17510.375 -17653.973 -17653.973 277.80079 277.80079 43888.385 43888.385 249.56603 249.56603 Loop time of 48.4476 on 1 procs for 1000 steps with 4000 atoms Performance: 1.783 ns/day, 13.458 hours/ns, 20.641 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.893 | 47.893 | 47.893 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085251 | 0.085251 | 0.085251 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41723 | 0.41723 | 0.41723 | 0.0 | 0.86 Other | | 0.05169 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900488 ave 900488 max 900488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900488 Ave neighs/atom = 225.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.886620837061, Press = 0.587299321345637 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17510.375 -17510.375 -17653.973 -17653.973 277.80079 277.80079 43888.385 43888.385 249.56603 249.56603 66000 -17514.594 -17514.594 -17656.252 -17656.252 274.04837 274.04837 43930.801 43930.801 -1583.9534 -1583.9534 Loop time of 48.5045 on 1 procs for 1000 steps with 4000 atoms Performance: 1.781 ns/day, 13.473 hours/ns, 20.617 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.823 | 47.823 | 47.823 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11346 | 0.11346 | 0.11346 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44643 | 0.44643 | 0.44643 | 0.0 | 0.92 Other | | 0.1217 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900564 ave 900564 max 900564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900564 Ave neighs/atom = 225.141 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.903171236384, Press = 0.61657135533251 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17514.594 -17514.594 -17656.252 -17656.252 274.04837 274.04837 43930.801 43930.801 -1583.9534 -1583.9534 67000 -17515.336 -17515.336 -17655.521 -17655.521 271.19833 271.19833 43931.938 43931.938 -1646.695 -1646.695 Loop time of 45.178 on 1 procs for 1000 steps with 4000 atoms Performance: 1.912 ns/day, 12.549 hours/ns, 22.135 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.558 | 44.558 | 44.558 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15306 | 0.15306 | 0.15306 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40587 | 0.40587 | 0.40587 | 0.0 | 0.90 Other | | 0.06139 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900132 ave 900132 max 900132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900132 Ave neighs/atom = 225.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.932130150854, Press = -0.313700095770072 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17515.336 -17515.336 -17655.521 -17655.521 271.19833 271.19833 43931.938 43931.938 -1646.695 -1646.695 68000 -17515.427 -17515.427 -17656.109 -17656.109 272.15836 272.15836 43883.231 43883.231 313.60948 313.60948 Loop time of 47.6932 on 1 procs for 1000 steps with 4000 atoms Performance: 1.812 ns/day, 13.248 hours/ns, 20.967 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.168 | 47.168 | 47.168 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10306 | 0.10306 | 0.10306 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36568 | 0.36568 | 0.36568 | 0.0 | 0.77 Other | | 0.05663 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900088 ave 900088 max 900088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900088 Ave neighs/atom = 225.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.94586155371, Press = -0.350700650859595 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17515.427 -17515.427 -17656.109 -17656.109 272.15836 272.15836 43883.231 43883.231 313.60948 313.60948 69000 -17512.126 -17512.126 -17654.917 -17654.917 276.23971 276.23971 43876.276 43876.276 685.12635 685.12635 Loop time of 45.8945 on 1 procs for 1000 steps with 4000 atoms Performance: 1.883 ns/day, 12.748 hours/ns, 21.789 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.193 | 45.193 | 45.193 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13341 | 0.13341 | 0.13341 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48634 | 0.48634 | 0.48634 | 0.0 | 1.06 Other | | 0.08163 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900418 ave 900418 max 900418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900418 Ave neighs/atom = 225.105 Neighbor list builds = 0 Dangerous builds = 0 43891.3839051062 LAMMPS calculation completed