LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 2.85531 2.85531 2.85531 Created orthogonal box = (0 0 0) to (28.5531 28.5531 28.5531) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -8025.9646 0 -7939.8816 3949.7583 23278.821 1000 306.99533 -7928.4094 0 -7849.0846 -1388.4917 23435.108 Loop time of 7.16221 on 1 procs for 1000 steps with 2000 atoms Performance: 12.063 ns/day, 1.990 hours/ns, 139.622 timesteps/s 60.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9787 | 6.9787 | 6.9787 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020083 | 0.020083 | 0.020083 | 0.0 | 0.28 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.13748 | 0.13748 | 0.13748 | 0.0 | 1.92 Other | | 0.02589 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171673 ave 171673 max 171673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171673 Ave neighs/atom = 85.8365 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) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 306.99533 -7928.4094 0 -7849.0846 -1388.4917 23435.108 2000 335.57527 -7935.5807 0 -7848.8711 709.32171 23397.312 Loop time of 6.99977 on 1 procs for 1000 steps with 2000 atoms Performance: 12.343 ns/day, 1.944 hours/ns, 142.862 timesteps/s 66.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8605 | 6.8605 | 6.8605 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036489 | 0.036489 | 0.036489 | 0.0 | 0.52 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.092613 | 0.092613 | 0.092613 | 0.0 | 1.32 Other | | 0.01017 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419 ave 5419 max 5419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176901 ave 176901 max 176901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176901 Ave neighs/atom = 88.4505 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) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 335.57527 -7935.5807 0 -7848.8711 709.32171 23397.312 3000 329.66892 -7934.8191 0 -7849.6356 -712.63629 23419.41 Loop time of 7.3812 on 1 procs for 1000 steps with 2000 atoms Performance: 11.705 ns/day, 2.050 hours/ns, 135.479 timesteps/s 63.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3394 | 6.3394 | 6.3394 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036742 | 0.036742 | 0.036742 | 0.0 | 0.57 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.091382 | 0.091382 | 0.091382 | 0.0 | 1.41 Other | | 0.009746 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175714 ave 175714 max 175714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175714 Ave neighs/atom = 87.857 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) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 256.77992 -7948.738 0 -7882.3884 196.34761 23376.071 4000 274.57807 -7951.452 0 -7880.5034 4.5629132 23384.164 Loop time of 8.22719 on 1 procs for 1000 steps with 2000 atoms Performance: 10.502 ns/day, 2.285 hours/ns, 121.548 timesteps/s 59.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9948 | 7.9948 | 7.9948 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021532 | 0.021532 | 0.021532 | 0.0 | 0.26 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.20082 | 0.20082 | 0.20082 | 0.0 | 2.44 Other | | 0.01007 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175990 ave 175990 max 175990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175990 Ave neighs/atom = 87.995 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) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 274.57807 -7951.452 0 -7880.5034 4.5629132 23384.164 5000 271.23974 -7952.8931 0 -7882.8072 -1725.8305 23410.292 Loop time of 7.34381 on 1 procs for 1000 steps with 2000 atoms Performance: 11.765 ns/day, 2.040 hours/ns, 136.169 timesteps/s 68.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2122 | 7.2122 | 7.2122 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037809 | 0.037809 | 0.037809 | 0.0 | 0.51 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.083587 | 0.083587 | 0.083587 | 0.0 | 1.14 Other | | 0.0102 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175881 ave 175881 max 175881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175881 Ave neighs/atom = 87.9405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.559380711226, Press = 233.768294443675 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 271.23974 -7952.8931 0 -7882.8072 -1725.8305 23410.292 6000 270.65931 -7949.905 0 -7879.969 156.57209 23376.725 Loop time of 7.14987 on 1 procs for 1000 steps with 2000 atoms Performance: 12.084 ns/day, 1.986 hours/ns, 139.863 timesteps/s 66.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0216 | 7.0216 | 7.0216 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020636 | 0.020636 | 0.020636 | 0.0 | 0.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.097738 | 0.097738 | 0.097738 | 0.0 | 1.37 Other | | 0.009879 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175391 ave 175391 max 175391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175391 Ave neighs/atom = 87.6955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.517449070735, Press = -3.25013764159362 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 270.65931 -7949.905 0 -7879.969 156.57209 23376.725 7000 276.23251 -7952.8458 0 -7881.4698 1100.2543 23371.134 Loop time of 7.12524 on 1 procs for 1000 steps with 2000 atoms Performance: 12.126 ns/day, 1.979 hours/ns, 140.346 timesteps/s 62.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9929 | 6.9929 | 6.9929 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019296 | 0.019296 | 0.019296 | 0.0 | 0.27 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.10341 | 0.10341 | 0.10341 | 0.0 | 1.45 Other | | 0.009575 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176222 ave 176222 max 176222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176222 Ave neighs/atom = 88.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.125182131188, Press = 14.3642311771979 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 276.23251 -7952.8458 0 -7881.4698 1100.2543 23371.134 8000 271.0927 -7950.8204 0 -7880.7725 57.472063 23375.215 Loop time of 7.11053 on 1 procs for 1000 steps with 2000 atoms Performance: 12.151 ns/day, 1.975 hours/ns, 140.637 timesteps/s 62.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9778 | 6.9778 | 6.9778 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01927 | 0.01927 | 0.01927 | 0.0 | 0.27 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.10378 | 0.10378 | 0.10378 | 0.0 | 1.46 Other | | 0.009629 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175688 ave 175688 max 175688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175688 Ave neighs/atom = 87.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.221777164972, Presess = 3.19439667093594 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 252.27303 -7958.3519 0 -7893.1668 597.03055 23360.084 9000 258.09734 -7955.7516 0 -7889.0615 -995.34898 23389.571 Loop time of 7.07331 on 1 procs for 1000 steps with 2000 atoms Performance: 12.215 ns/day, 1.965 hours/ns, 141.376 timesteps/s 65.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9482 | 6.9482 | 6.9482 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036237 | 0.036237 | 0.036237 | 0.0 | 0.51 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.062711 | 0.062711 | 0.062711 | 0.0 | 0.89 Other | | 0.02615 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175468 ave 175468 max 175468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175468 Ave neighs/atom = 87.734 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.473128996881, Press = -15.7947122529563 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 258.09734 -7955.7516 0 -7889.0615 -995.34898 23389.571 10000 256.09449 -7958.4489 0 -7892.2764 3979.4956 23316.451 Loop time of 7.77573 on 1 procs for 1000 steps with 2000 atoms Performance: 11.111 ns/day, 2.160 hours/ns, 128.605 timesteps/s 58.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6639 | 7.6639 | 7.6639 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01989 | 0.01989 | 0.01989 | 0.0 | 0.26 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.082082 | 0.082082 | 0.082082 | 0.0 | 1.06 Other | | 0.009885 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175441 ave 175441 max 175441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175441 Ave neighs/atom = 87.7205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.650206883198, Press = -3.28557429948216 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 256.09449 -7958.4489 0 -7892.2764 3979.4956 23316.451 11000 250.04269 -7956.3238 0 -7891.715 -1739.4478 23390.41 Loop time of 7.79405 on 1 procs for 1000 steps with 2000 atoms Performance: 11.085 ns/day, 2.165 hours/ns, 128.303 timesteps/s 61.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.617 | 7.617 | 7.617 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05261 | 0.05261 | 0.05261 | 0.0 | 0.68 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.10896 | 0.10896 | 0.10896 | 0.0 | 1.40 Other | | 0.01548 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175779 ave 175779 max 175779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175779 Ave neighs/atom = 87.8895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.751216060529, Press = -0.0552721403364446 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 250.04269 -7956.3238 0 -7891.715 -1739.4478 23390.41 12000 245.57721 -7959.0643 0 -7895.6094 -445.86489 23372.776 Loop time of 8.23642 on 1 procs for 1000 steps with 2000 atoms Performance: 10.490 ns/day, 2.288 hours/ns, 121.412 timesteps/s 57.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0304 | 8.0304 | 8.0304 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044965 | 0.044965 | 0.044965 | 0.0 | 0.55 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.151 | 0.151 | 0.151 | 0.0 | 1.83 Other | | 0.01008 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175505 ave 175505 max 175505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175505 Ave neighs/atom = 87.7525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.436369066028, Press = -3.93757621140651 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 245.57721 -7959.0643 0 -7895.6094 -445.86489 23372.776 13000 254.51188 -7957.3814 0 -7891.6178 275.94167 23367.058 Loop time of 6.17974 on 1 procs for 1000 steps with 2000 atoms Performance: 13.981 ns/day, 1.717 hours/ns, 161.819 timesteps/s 73.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0243 | 6.0243 | 6.0243 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02004 | 0.02004 | 0.02004 | 0.0 | 0.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12538 | 0.12538 | 0.12538 | 0.0 | 2.03 Other | | 0.01003 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175425 ave 175425 max 175425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175425 Ave neighs/atom = 87.7125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.212034250175, Press = -6.44321610766486 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 254.51188 -7957.3814 0 -7891.6178 275.94167 23367.058 14000 251.39818 -7959.8348 0 -7894.8758 1510.9777 23343.152 Loop time of 6.45849 on 1 procs for 1000 steps with 2000 atoms Performance: 13.378 ns/day, 1.794 hours/ns, 154.835 timesteps/s 73.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3168 | 6.3168 | 6.3168 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030615 | 0.030615 | 0.030615 | 0.0 | 0.47 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.10084 | 0.10084 | 0.10084 | 0.0 | 1.56 Other | | 0.01026 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175587 ave 175587 max 175587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175587 Ave neighs/atom = 87.7935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.936001318427, Press = 1.37893117676412 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 251.39818 -7959.8348 0 -7894.8758 1510.9777 23343.152 15000 243.44761 -7956.0099 0 -7893.1053 -3287.999 23416.354 Loop time of 8.1633 on 1 procs for 1000 steps with 2000 atoms Performance: 10.584 ns/day, 2.268 hours/ns, 122.499 timesteps/s 55.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0256 | 8.0256 | 8.0256 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023241 | 0.023241 | 0.023241 | 0.0 | 0.28 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.10455 | 0.10455 | 0.10455 | 0.0 | 1.28 Other | | 0.009937 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175625 ave 175625 max 175625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175625 Ave neighs/atom = 87.8125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.927804719754, Press = -2.85924207589848 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 243.44761 -7956.0099 0 -7893.1053 -3287.999 23416.354 16000 265.98663 -7957.9322 0 -7889.2036 2330.7209 23334.479 Loop time of 7.34512 on 1 procs for 1000 steps with 2000 atoms Performance: 11.763 ns/day, 2.040 hours/ns, 136.145 timesteps/s 64.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.114 | 7.114 | 7.114 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048534 | 0.048534 | 0.048534 | 0.0 | 0.66 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.17226 | 0.17226 | 0.17226 | 0.0 | 2.35 Other | | 0.01027 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175306 ave 175306 max 175306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175306 Ave neighs/atom = 87.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.011061891971, Press = -5.78022836304978 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 265.98663 -7957.9322 0 -7889.2036 2330.7209 23334.479 17000 248.61503 -7956.9849 0 -7892.745 -1523.2008 23387.691 Loop time of 6.81118 on 1 procs for 1000 steps with 2000 atoms Performance: 12.685 ns/day, 1.892 hours/ns, 146.818 timesteps/s 64.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6702 | 6.6702 | 6.6702 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031308 | 0.031308 | 0.031308 | 0.0 | 0.46 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.099794 | 0.099794 | 0.099794 | 0.0 | 1.47 Other | | 0.009874 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175740 ave 175740 max 175740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175740 Ave neighs/atom = 87.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.178927467868, Press = -0.809492603075659 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 248.61503 -7956.9849 0 -7892.745 -1523.2008 23387.691 18000 259.87581 -7957.3689 0 -7890.2193 1105.1714 23358.231 Loop time of 7.47107 on 1 procs for 1000 steps with 2000 atoms Performance: 11.565 ns/day, 2.075 hours/ns, 133.850 timesteps/s 62.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2592 | 7.2592 | 7.2592 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020081 | 0.020081 | 0.020081 | 0.0 | 0.27 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.18167 | 0.18167 | 0.18167 | 0.0 | 2.43 Other | | 0.01011 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175475 ave 175475 max 175475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175475 Ave neighs/atom = 87.7375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.163149034657, Press = -4.55012557259012 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 259.87581 -7957.3689 0 -7890.2193 1105.1714 23358.231 19000 258.74818 -7959.3294 0 -7892.4712 1592.8764 23350.056 Loop time of 6.53568 on 1 procs for 1000 steps with 2000 atoms Performance: 13.220 ns/day, 1.815 hours/ns, 153.006 timesteps/s 70.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3763 | 6.3763 | 6.3763 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03229 | 0.03229 | 0.03229 | 0.0 | 0.49 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.1039 | 0.1039 | 0.1039 | 0.0 | 1.59 Other | | 0.02317 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175626 ave 175626 max 175626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175626 Ave neighs/atom = 87.813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.280036912653, Press = 3.46166552574001 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 258.74818 -7959.3294 0 -7892.4712 1592.8764 23350.056 20000 254.53791 -7956.0297 0 -7890.2594 -4002.8797 23428.892 Loop time of 6.8662 on 1 procs for 1000 steps with 2000 atoms Performance: 12.583 ns/day, 1.907 hours/ns, 145.641 timesteps/s 64.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7151 | 6.7151 | 6.7151 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035287 | 0.035287 | 0.035287 | 0.0 | 0.51 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.090573 | 0.090573 | 0.090573 | 0.0 | 1.32 Other | | 0.02522 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175631 ave 175631 max 175631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175631 Ave neighs/atom = 87.8155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.318171720777, Press = -8.55450565666447 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 254.53791 -7956.0297 0 -7890.2594 -4002.8797 23428.892 21000 247.80697 -7957.9265 0 -7893.8954 1885.0391 23343.542 Loop time of 7.00709 on 1 procs for 1000 steps with 2000 atoms Performance: 12.330 ns/day, 1.946 hours/ns, 142.713 timesteps/s 62.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9022 | 6.9022 | 6.9022 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019116 | 0.019116 | 0.019116 | 0.0 | 0.27 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.076027 | 0.076027 | 0.076027 | 0.0 | 1.09 Other | | 0.009688 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175307 ave 175307 max 175307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175307 Ave neighs/atom = 87.6535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.488542700672, Press = -0.480307634080474 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 247.80697 -7957.9265 0 -7893.8954 1885.0391 23343.542 22000 252.48859 -7956.8446 0 -7891.6038 -1999.1215 23397.778 Loop time of 5.5335 on 1 procs for 1000 steps with 2000 atoms Performance: 15.614 ns/day, 1.537 hours/ns, 180.717 timesteps/s 78.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4455 | 5.4455 | 5.4455 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01876 | 0.01876 | 0.01876 | 0.0 | 0.34 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.059609 | 0.059609 | 0.059609 | 0.0 | 1.08 Other | | 0.009637 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175709 ave 175709 max 175709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175709 Ave neighs/atom = 87.8545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.403537142742, Press = -2.1224846908894 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 252.48859 -7956.8446 0 -7891.6038 -1999.1215 23397.778 23000 249.05889 -7959.5824 0 -7895.2278 1611.6843 23344.219 Loop time of 5.16919 on 1 procs for 1000 steps with 2000 atoms Performance: 16.714 ns/day, 1.436 hours/ns, 193.454 timesteps/s 83.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0825 | 5.0825 | 5.0825 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018598 | 0.018598 | 0.018598 | 0.0 | 0.36 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.058423 | 0.058423 | 0.058423 | 0.0 | 1.13 Other | | 0.009641 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175453 ave 175453 max 175453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175453 Ave neighs/atom = 87.7265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.284798943265, Press = -1.27428765086676 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 249.05889 -7959.5824 0 -7895.2278 1611.6843 23344.219 24000 255.51982 -7956.8098 0 -7890.7858 -674.83094 23384.303 Loop time of 5.14396 on 1 procs for 1000 steps with 2000 atoms Performance: 16.796 ns/day, 1.429 hours/ns, 194.403 timesteps/s 83.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0457 | 5.0457 | 5.0457 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018309 | 0.018309 | 0.018309 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.070112 | 0.070112 | 0.070112 | 0.0 | 1.36 Other | | 0.009794 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175594 ave 175594 max 175594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175594 Ave neighs/atom = 87.797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.186602574365, Press = 1.29405224989354 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 255.51982 -7956.8098 0 -7890.7858 -674.83094 23384.303 25000 257.31296 -7958.5908 0 -7892.1034 -815.91899 23383.068 Loop time of 5.54463 on 1 procs for 1000 steps with 2000 atoms Performance: 15.583 ns/day, 1.540 hours/ns, 180.355 timesteps/s 86.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4261 | 5.4261 | 5.4261 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021075 | 0.021075 | 0.021075 | 0.0 | 0.38 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.086539 | 0.086539 | 0.086539 | 0.0 | 1.56 Other | | 0.01086 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175389 ave 175389 max 175389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175389 Ave neighs/atom = 87.6945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14407471608, Press = -4.79837224489843 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 257.31296 -7958.5908 0 -7892.1034 -815.91899 23383.068 26000 249.56137 -7958.8602 0 -7894.3757 3017.3879 23325.82 Loop time of 6.2446 on 1 procs for 1000 steps with 2000 atoms Performance: 13.836 ns/day, 1.735 hours/ns, 160.138 timesteps/s 81.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1012 | 6.1012 | 6.1012 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04652 | 0.04652 | 0.04652 | 0.0 | 0.74 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.086601 | 0.086601 | 0.086601 | 0.0 | 1.39 Other | | 0.01029 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175377 ave 175377 max 175377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175377 Ave neighs/atom = 87.6885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.144410966881, Press = 2.13391346340709 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 249.56137 -7958.8602 0 -7894.3757 3017.3879 23325.82 27000 250.62387 -7957.2087 0 -7892.4497 -1434.9344 23390.101 Loop time of 5.24847 on 1 procs for 1000 steps with 2000 atoms Performance: 16.462 ns/day, 1.458 hours/ns, 190.532 timesteps/s 89.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1406 | 5.1406 | 5.1406 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032531 | 0.032531 | 0.032531 | 0.0 | 0.62 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.065463 | 0.065463 | 0.065463 | 0.0 | 1.25 Other | | 0.009883 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175693 ave 175693 max 175693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175693 Ave neighs/atom = 87.8465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.112301904954, Press = -1.37914468866074 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 250.62387 -7957.2087 0 -7892.4497 -1434.9344 23390.101 28000 260.52426 -7960.4124 0 -7893.0953 366.45528 23366.31 Loop time of 4.95794 on 1 procs for 1000 steps with 2000 atoms Performance: 17.427 ns/day, 1.377 hours/ns, 201.697 timesteps/s 951 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1059 | 6.1059 | 6.1059 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019414 | 0.019414 | 0.019414 | 0.0 | 0.31 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.1336 | 0.1336 | 0.1336 | 0.0 | 2.13 Other | | 0.01004 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176218 ave 176218 max 176218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176218 Ave neighs/atom = 88.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.793176228066, Press = 3.8455292041843 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 326.74792 -7936.7157 0 -7852.2869 562.19819 23403.684 29000 342.4807 -7936.164 0 -7847.6701 937.76196 23398.265 Loop time of 6.26515 on 1 procs for 1000 steps with 2000 atoms Performance: 13.791 ns/day, 1.740 hours/ns, 159.613 timesteps/s 74.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1284 | 6.1284 | 6.1284 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03527 | 0.03527 | 0.03527 | 0.0 | 0.56 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.063426 | 0.063426 | 0.063426 | 0.0 | 1.01 Other | | 0.03803 | | | 0.61 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176407 ave 176407 max 176407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176407 Ave neighs/atom = 88.2035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.730236744859, Press = -3.85790662832879 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 342.4807 -7936.164 0 -7847.6701 937.76196 23398.265 30000 328.84567 -7935.2308 0 -7850.26 -1395.9811 23435.797 Loop time of 6.04225 on 1 procs for 1000 steps with 2000 atoms Performance: 14.299 ns/day, 1.678 hours/ns, 165.501 timesteps/s 77.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8999 | 5.8999 | 5.8999 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035949 | 0.035949 | 0.035949 | 0.0 | 0.59 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.096257 | 0.096257 | 0.096257 | 0.0 | 1.59 Other | | 0.01016 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176744 ave 176744 max 176744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176744 Ave neighs/atom = 88.372 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.801491566084, Press = 1.40442740997952 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol Tol TotEng Press Volume 30000 312.81501 -7939.9212 0 -7859.0926 993.57881 23391.817 31000 313.01927 -7939.2126 0 -7858.3312 -2053.7388 23436.871 Loop time of 4.73962 on 1 procs for 1000 steps with 2000 atoms Performance: 18.229 ns/day, 1.317 hours/ns, 210.988 timesteps/s 96.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6467 | 4.6467 | 4.6467 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019664 | 0.019664 | 0.019664 | 0.0 | 0.41 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.06347 | 0.06347 | 0.06347 | 0.0 | 1.34 Other | | 0.009756 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176406 ave 176406 max 176406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176406 Ave neighs/atom = 88.203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.739279718157, Press = 0.842876782534252 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 313.01927 -7939.2126 0 -7858.3312 -2053.7388 23436.871 32000 315.16749 -7942.6463 0 -7861.2099 -2454.3846 23438.817 Loop time of 6.04024 on 1 procs for 1000 steps with 2000 atoms Performance: 14.304 ns/day, 1.678 hours/ns, 165.556 timesteps/s 74.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.917 | 5.917 | 5.917 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019171 | 0.019171 | 0.019171 | 0.0 | 0.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.094253 | 0.094253 | 0.094253 | 0.0 | 1.56 Other | | 0.009809 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176096 ave 176096 max 176096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176096 Ave neighs/atom = 88.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.817703777441, Press = 5.75625170622461 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 315.16749 -7942.6463 0 -7861.2099 -2454.3846 23438.817 33000 321.43512 -7939.3015 0 -7856.2456 2872.2738 23373.212 Loop time of 5.02105 on 1 procs for 1000 steps with 2000 atoms Performance: 17.208 ns/day, 1.395 hours/ns, 199.162 timesteps/s 93.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9261 | 4.9261 | 4.9261 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020141 | 0.020141 | 0.020141 | 0.0 | 0.40 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.064839 | 0.064839 | 0.064839 | 0.0 | 1.29 Other | | 0.009948 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175739 ave 175739 max 175739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175739 Ave neighs/atom = 87.8695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.84889255959, Press = 4.4759728937378 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 321.43512 -7939.3015 0 -7856.2456 2872.2738 23373.212 34000 308.68142 -7940.3004 0 -7860.5399 1532.6712 23383.202 Loop time of 6.44048 on 1 procs for 1000 steps with 2000 atoms Performance: 13.415 ns/day, 1.789 hours/ns, 155.268 timesteps/s 73.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3127 | 6.3127 | 6.3127 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032473 | 0.032473 | 0.032473 | 0.0 | 0.50 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085504 | 0.085504 | 0.085504 | 0.0 | 1.33 Other | | 0.009804 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176552 ave 176552 max 176552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176552 Ave neighs/atom = 88.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.963527288149, Press = 1.56204579435814 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 308.68142 -7940.3004 0 -7860.5399 1532.6712 23383.202 35000 311.49781 -7938.4188 0 -7857.9306 -790.83237 23421.182 Loop time of 5.01729 on 1 procs for 1000 steps with 2000 atoms Performance: 17.220 ns/day, 1.394 hours/ns, 199.311 timesteps/s 93.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9216 | 4.9216 | 4.9216 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019966 | 0.019966 | 0.019966 | 0.0 | 0.40 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.065802 | 0.065802 | 0.065802 | 0.0 | 1.31 Other | | 0.009929 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176443 ave 176443 max 176443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176443 Ave neighs/atom = 88.2215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.984495693021, Press = 0.990480108100537 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 311.49781 -7938.4188 0 -7857.9306 -790.83237 23421.182 36000 308.00022 -7940.4277 0 -7860.8432 175.71439 23401.987 Loop time of 5.15171 on 1 procs for 1000 steps with 2000 atoms Performance: 16.771 ns/day, 1.431 hours/ns, 194.110 timesteps/s 84.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0523 | 5.0523 | 5.0523 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018384 | 0.018384 | 0.018384 | 0.0 | 0.36 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.058267 | 0.058267 | 0.058267 | 0.0 | 1.21 Other | | 0.009687 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176584 ave 176584 max 176584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176584 Ave neighs/atom = 88.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.273752596398, Press = -0.882389902088745 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 327.82568 -7933.8069 0 -7849.0997 -1408.7862 23439.557 37000 336.03453 -7934.7656 0 -7847.9373 1367.12 23400.102 Loop time of 4.49503 on 1 procs for 1000 steps with 2000 atoms Performance: 19.221 ns/day, 1.249 hours/ns, 222.468 timesteps/s 95.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4098 | 4.4098 | 4.4098 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017835 | 0.017835 | 0.017835 | 0.0 | 0.40 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.05776 | 0.05776 | 0.05776 | 0.0 | 1.28 Other | | 0.009581 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176351 ave 176351 max 176351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176351 Ave neighs/atom = 88.1755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.265846409315, Press = 0.256279221692695 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 336.03453 -7934.7656 0 -7847.9373 1367.12 23400.102 38000 317.41416 -7937.7145 0 -7855.6975 -406.96883 23416.483 Loop time of 4.69857 on 1 procs for 1000 steps with 2000 atoms Performance: 18.389 ns/day, 1.305 hours/ns, 212.831 timesteps/s 91.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6132 | 4.6132 | 4.6132 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017805 | 0.017805 | 0.017805 | 0.0 | 0.38 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.058078 | 0.058078 | 0.058078 | 0.0 | 1.24 Other | | 0.009472 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176369 ave 176369 max 176369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176369 Ave neighs/atom = 88.1845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.231184562334, Press = -2.2116345684432 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 317.41416 -7937.7145 0 -7855.6975 -406.96883 23416.483 39000 335.29575 -7934.5522 0 -7847.9148 775.92519 23404.785 Loop time of 5.80958 on 1 procs for 1000 steps with 2000 atoms Performance: 14.872 ns/day, 1.614 hours/ns, 172.129 timesteps/s 76.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max ti |%varavg| %total --------------------------------------------------------------- Pair | 4.2494 | 4.2494 | 4.2494 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017801 | 0.017801 | 0.017801 | 0.0 | 0.41 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.057476 | 0.057476 | 0.057476 | 0.0 | 1.33 Other | | 0.009135 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176162 ave 176162 max 176162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176162 Ave neighs/atom = 88.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.93309453467, Press = 1.90379607666943 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 311.87347 -7940.1169 0 -7859.5316 -1027.9748 23420.159 40000 303.8868 -7941.0094 0 -7862.4878 1828.4452 23374.988 Loop time of 4.92188 on 1 procs for 1000 steps with 2000 atoms Performance: 17.554 ns/day, 1.367 hours/ns, 203.175 timesteps/s 91.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8014 | 4.8014 | 4.8014 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03171 | 0.03171 | 0.03171 | 0.0 | 0.64 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.078689 | 0.078689 | 0.078689 | 0.0 | 1.60 Other | | 0.01003 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176268 ave 176268 max 176268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176268 Ave neighs/atom = 88.134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.931801138207, Press = 1.95535690471616 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 303.8868 -7941.0094 0 -7862.4878 1828.4452 23374.988 41000 321.73417 -7941.6485 0 -7858.5153 -649.66199 23414.64 Loop time of 5.31649 on 1 procs for 1000 steps with 2000 atoms Performance: 16.251 ns/day, 1.477 hours/ns, 188.094 timesteps/s 93.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2068 | 5.2068 | 5.2068 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021436 | 0.021436 | 0.021436 | 0.0 | 0.40 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.07766 | 0.07766 | 0.07766 | 0.0 | 1.46 Other | | 0.01053 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176269 ave 176269 max 176269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176269 Ave neighs/atom = 88.1345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.930008466373, Press = 0.717260762164021 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 321.73417 -7941.6485 0 -7858.5153 -649.66199 23414.64 42000 307.96377 -7941.1086 0 -7861.5335 -3080.7417 23451.993 Loop time of 5.53538 on 1 procs for 1000 steps with 2000 atoms Performance: 15.609 ns/day, 1.538 hours/ns, 180.656 timesteps/s 92.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4322 | 5.4322 | 5.4322 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021775 | 0.021775 | 0.021775 | 0.0 | 0.39 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.070854 | 0.070854 | 0.070854 | 0.0 | 1.28 Other | | 0.01051 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176158 ave 176158 max 176158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176158 Ave neighs/atom = 88.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.904013899659, Press = 2.47567813898123 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 307.96377 -7941.1086 0 -7861.5335 -3080.7417 23451.993 43000 316.76064 -7941.6371 0 -7859.789 481.11814 23399.919 Loop time of 5.52776 on 1 procs for 1000 steps with 2000 atoms Performance: 15.630 ns/day, 1.535 hours/ns, 180.905 timesteps/s 85.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4201 | 5.4201 | 5.4201 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02027 | 0.02027 | 0.02027 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.077261 | 0.077261 | 0.077261 | 0.0 | 1.40 Other | | 0.01014 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175809 ave 175809 max 175809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175809 Ave neighs/atom = 87.9045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.833087555447, Press = 4.76132588943395 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 316.76064 -7941.6371 0 -7859.789 481.11814 23399.919 44000 311.74342 -7942.9238 0 -7862.3721 4268.5741 23341.428 Loop time of 4.74043 on 1 procs for 1000 steps with 2000 atoms Performance: 18.226 ns/day, 1.317 hours/ns, 210.951 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6442 | 4.6442 | 4.6442 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020186 | 0.020186 | 0.020186 | 0.0 | 0.43 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.06621 | 0.06621 | 0.06621 | 0.0 | 1.40 Other | | 0.009801 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176331 ave 176331 max 176331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176331 Ave neighs/atom = 88.1655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.815619895806, Press = 1.29044226675748 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 311.74342 -7942.9238 0 -7862.3721 4268.5741 23341.428 45000 315.34981 -7940.4994 0 -7859.0159 -285.50765 23410.934 Loop time of 4.67017 on 1 procs for 1000 steps with 2000 atoms Performance: 18.500 ns/day, 1.297 hours/ns, 214.125 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5757 | 4.5757 | 4.5757 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019934 | 0.019934 | 0.019934 | 0.0 | 0.43 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.064882 | 0.064882 | 0.064882 | 0.0 | 1.39 Other | | 0.009673 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176568 ave 176568 max 176568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176568 Ave neighs/atom = 88.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.808974136163, Press = 1.03546647772541 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 315.34981 -7940.4994 0 -7859.0159 -285.50765 23410.934 46000 312.01752 -7940.6632 0 -7860.0406 -1193.0675 23418.905 Loop time of 4.58603 on 1 procs for 1000 steps with 2000 atoms Performance: 18.840 ns/day, 1.274 hours/ns, 218.053 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4935 | 4.4935 | 4.4935 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019526 | 0.019526 | 0.019526 | 0.0 | 0.43 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.063307 | 0.063307 | 0.063307 | 0.0 | 1.38 Other | | 0.009727 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176095 ave 176095 max 176095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176095 Ave neighs/atom = 88.0475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.755029640945, Press = 2.50368086727742 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 312.01752 -7940.6632 0 -7860.0406 -1193.0675 23418.905 47000 317.5163 -7942.1249 0 -7860.0815 75.357615 23403.142 Loop time of 4.59175 on 1 procs for 1000 steps with 2000 atoms Performance: 18.816 ns/day, 1.275 hours/ns, 217.782 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4986 | 4.4986 | 4.4986 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01961 | 0.01961 | 0.01961 | 0.0 | 0.43 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.063554 | 0.063554 | 0.063554 | 0.0 | 1.38 Other | | 0.009932 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176023 ave 176023 max 176023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176023 Ave neighs/atom = 88.0115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.747360091026, Press = 2.50870535287187 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 317.5163 -7942.1249 0 -7860.0815 75.357615 23403.142 48000 310.59656 -7940.6909 0 -7860.4356 4549.4201 23338.665 Loop time of 4.63732 on 1 procs for 1000 steps with 2000 atoms Performance: 18.631 ns/day, 1.288 hours/ns, 215.642 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5432 | 4.5432 | 4.5432 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019997 | 0.019997 | 0.019997 | 0.0 | 0.43 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.064389 | 0.064389 | 0.064389 | 0.0 | 1.39 Other | | 0.009721 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175992 ave 175992 max 175992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175992 Ave neighs/atom = 87.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.706682690283, Press = 2.03352642440472 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 310.59656 -7940.6909 0 -7860.4356 4549.4201 23338.665 49000 306.13828 -7942.8503 0 -7863.747 -395.38178 23405.389 Loop time of 4.71917 on 1 procs for 1000 steps with 2000 atoms Performance: 18.308 ns/day, 1.311 hours/ns, 211.902 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6234 | 4.6234 | 4.6234 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020103 | 0.020103 | 0.020103 | 0.0 | 0.43 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.065638 | 0.065638 | 0.065638 | 0.0 | 1.39 Other | | 0.009965 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176634 ave 176634 max 176634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176634 Ave neighs/atom = 88.317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.713300552339, Press = -0.786668528573169 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 306.13828 -7942.8503 0 -7863.747 -395.38178 23405.389 50000 320.66591 -7941.7327 0 -7858.8755 -2842.4156 23445.47 Loop time of 4.66697 on 1 procs for 1000 steps with 2000 atoms Performance: 18.513 ns/day, 1.296 hours/ns, 214.272 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5729 | 4.5729 | 4.5729 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019867 | 0.019867 | 0.019867 | 0.0 | 0.43 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.064565 | 0.064565 | 0.064565 | 0.0 | 1.38 Other | | 0.009593 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176113 ave 176113 max 176113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176113 Ave neighs/atom = 88.0565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.669191309662, Press = 2.16928561054454 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 320.66591 -7941.7327 0 -7858.8755 -2842.4156 23445.47 51000 300.14889 -7940.5383 0 -7862.9825 1055.4404 23388.56 Loop time of 4.58839 on 1 procs for 1000 steps with 2000 atoms Performance: 18.830 ns/day, 1.275 hours/ns, 217.941 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.495 | 4.495 | 4.495 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019577 | 0.019577 | 0.019577 | 0.0 | 0.43 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.063627 | 0.063627 | 0.063627 | 0.0 | 1.39 Other | | 0.01019 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175897 ave 175897 max 175897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175897 Ave neighs/atom = 87.9485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.636877914224, Press = 3.36790327809422 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 300.14889 -7940.5383 0 -7862.9825 1055.4404 23388.56 52000 316.66982 -7937.6162 0 -7855.7916 2181.6928 23376.89 Loop time of 4.65812 on 1 procs for 1000 steps with 2000 atoms Performance: 18.548 ns/day, 1.294 hours/ns, 214.679 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5645 | 4.5645 | 4.5645 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019751 | 0.019751 | 0.019751 | 0.0 | 0.42 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.064246 | 0.064246 | 0.064246 | 0.0 | 1.38 Other | | 0.009624 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176199 ave 176199 max 176199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176199 Ave neighs/atom = 88.0995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.649096637697, Press = 0.690714214764082 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 316.66982 -7937.6162 0 -7855.7916 2181.6928 23376.89 53000 307.63318 -7941.6828 0 -7862.1931 -1892.6787 23430.29 Loop time of 4.68624 on 1 procs for 1000 steps with 2000 atoms Performance: 18.437 ns/day, 1.302 hours/ns, 213.391 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5914 | 4.5914 | 4.5914 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019927 | 0.019927 | 0.019927 | 0.0 | 0.43 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.065042 | 0.065042 | 0.065042 | 0.0 | 1.39 Other | | 0.009881 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176580 ave 176580 max 176580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176580 Ave neighs/atom = 88.29 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.713832630647, Press = 1.26967463065511 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 307.63318 -7941.6828 0 -7862.1931 -1892.6787 23430.29 54000 312.12446 -7942.1689 0 -7861.5188 -232.53745 23404.235 Loop time of 4.58653 on 1 procs for 1000 steps with 2000 atoms Performance: 18.838 ns/day, 1.274 hours/ns, 218.030 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4942 | 4.4942 | 4.4942 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019314 | 0.019314 | 0.019314 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.063405 | 0.063405 | 0.063405 | 0.0 | 1.38 Other | | 0.009641 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175963 ave 175963 max 175963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175963 Ave neighs/atom = 87.9815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.720381797243, Press = 1.75538649388488 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 312.12446 -7942.1689 0 -7861.5188 -232.53745 23404.235 55000 310.22784 -7939.0021 0 -7858.8421 -64.644482 23408.011 Loop time of 4.45784 on 1 procs for 1000 steps with 2000 atoms Performance: 19.382 ns/day, 1.238 hours/ns, 224.324 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3683 | 4.3683 | 4.3683 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019035 | 0.019035 | 0.019035 | 0.0 | 0.43 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.061023 | 0.061023 | 0.061023 | 0.0 | 1.37 Other | | 0.009429 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176237 ave 176237 max 176237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176237 Ave neighs/atom = 88.1185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.683556884254, Press = 1.43231661322138 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 310.22784 -7939.0021 0 -7858.8421 -64.644482 23408.011 56000 315.02453 -7940.3668 0 -7858.9673 -151.91292 23408.725 Loop time of 4.22312 on 1 procs for 1000 steps with 2000 atoms Performance: 20.459 ns/day, 1.173 hours/ns, 236.792 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1388 | 4.1388 | 4.1388 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017878 | 0.017878 | 0.017878 | 0.0 | 0.42 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.0572 | 0.0572 | 0.0572 | 0.0 | 1.35 Other | | 0.009268 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176339 ave 176339 max 176339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176339 Ave neighs/atom = 88.1695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.672323458486, Press = 1.75965404074097 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 315.02453 -7940.3668 0 -7858.9673 -151.91292 23408.725 57000 314.98204 -7941.262 0 -7859.8735 2914.7916 23366.415 Loop time of 4.1949 on 1 procs for 1000 steps with 2000 atoms Performance: 20.596 ns/day, 1.165 hours/ns, 238.385 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1119 | 4.1119 | 4.1119 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017373 | 0.017373 | 0.017373 | 0.0 | 0.41 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.056508 | 0.056508 | 0.056508 | 0.0 | 1.35 Other | | 0.00911 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176117 ave 176117 max 176117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176117 Ave neighs/atom = 88.0585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.63365432318, Press = 2.2694170665135 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 314.98204 -7941.262 0 -7859.8735 2914.7916 23366.415 58000 311.74561 -7942.4303 0 -7861.878 1077.988 23385.562 Loop time of 4.2621 on 1 procs for 1000 steps with 2000 atoms Performance: 20.272 ns/day, 1.184 hours/ns, 234.626 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1772 | 4.1772 | 4.1772 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017945 | 0.017945 | 0.017945 | 0.0 | 0.42 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.05775 | 0.05775 | 0.05775 | 0.0 | 1.35 Other | | 0.009221 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176474 ave 176474 max 176474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176474 Ave neighs/atom = 88.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.644731050105, Press = -0.933399339921694 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 311.74561 -7942.4303 0 -7861.878 1077.988 23385.562 59000 321.48351 -7940.4065 0 -7857.3381 -3057.8003 23453.235 Loop time of 4.0349 on 1 procs for 1000 steps with 2000 atoms Performance: 21.413 ns/day, 1.121 hours/ns, 247.838 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9552 | 3.9552 | 3.9552 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016773 | 0.016773 | 0.016773 | 0.0 | 0.42 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.053966 | 0.053966 | 0.053966 | 0.0 | 1.34 Other | | 0.008926 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176191 ave 176191 max 176191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176191 Ave neighs/atom = 88.0955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.678692767016, Press = 0.932065037348305 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 321.48351 -7940.4065 0 -7857.3381 -3057.8003 23453.235 60000 317.49664 -7942.2127 0 -7860.1744 -646.7816 23416.416 Loop time of 4.25081 on 1 procs for 1000 steps with 2000 atoms Performance: 20.326 ns/day, 1.181 hours/ns, 235.249 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1652 | 4.1652 | 4.1652 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017819 | 0.017819 | 0.017819 | 0.0 | 0.42 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.05824 | 0.05824 | 0.05824 | 0.0 | 1.37 Other | | 0.009523 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175811 ave 175811 max 175811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175811 Ave neighs/atom = 87.9055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.679710233828, Press = 2.36503315741276 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 317.49664 -7942.2127 0 -7860.1744 -646.7816 23416.416 61000 310.37607 -7936.4936 0 -7856.2952 2622.4694 23373.632 Loop time of 4.4134 on 1 procs for 1000 steps with 2000 atoms Performance: 19.577 ns/day, 1.226 hours/ns, 226.583 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.323 | 4.323 | 4.323 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019 | 0.019 | 0.019 | 0.0 | 0.43 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.061578 | 0.061578 | 0.061578 | 0.0 | 1.40 Other | | 0.009811 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176099 ave 176099 max 176099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176099 Ave neighs/atom = 88.0495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.688427690296, Press = 1.95809775762988 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 310.37607 -7936.4936 0 -7856.2952 2622.4694 23373.632 62000 312.62563 -7941.9414 0 -7861.1617 1155.0767 23385.206 Loop time of 4.36728 on 1 procs for 1000 steps with 2000 atoms Performance: 19.783 ns/day, 1.213 hours/ns, 228.976 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2785 | 4.2785 | 4.2785 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018472 | 0.018472 | 0.018472 | 0.0 | 0.42 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.060506 | 0.060506 | 0.060506 | 0.0 | 1.39 Other | | 0.009784 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176560 ave 176560 max 176560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176560 Ave neighs/atom = 88.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.730446314746, Press = -0.0576982899465277 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 312.62563 -7941.9414 0 -7861.1617 1155.0767 23385.206 63000 317.78959 -7938.9737 0 -7856.8597 -2054.5542 23440.639 Loop time of 5.0811 on 1 procs for 1000 steps with 2000 atoms Performance: 17.004 ns/day, 1.411 hours/ns, 196.808 timesteps/s 84.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9939 | 4.9939 | 4.9939 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018122 | 0.018122 | 0.018122 | 0.0 | 0.36 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.059595 | 0.059595 | 0.059595 | 0.0 | 1.17 Other | | 0.00943 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176375 ave 176375 max 176375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176375 Ave neighs/atom = 88.1875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.74457773809, Press = 1.19478649552071 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 317.78959 -7938.9737 0 -7856.8597 -2054.5542 23440.639 64000 322.39201 -7943.2567 0 -7859.9535 -702.73402 23410.708 Loop time of 5.83992 on 1 procs for 1000 steps with 2000 atoms Performance: 14.795 ns/day, 1.622 hours/ns, 171.235 timesteps/s 74.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.753 | 5.753 | 5.753 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018161 | 0.018161 | 0.018161 | 0.0 | 0.31 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.059407 | 0.059407 | 0.059407 | 0.0 | 1.02 Other | | 0.009298 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176096 ave 176096 max 176096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176096 Ave neighs/atom = 88.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.799131826158, Press = 2.38145065568653 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 322.39201 -7943.2567 0 -7859.9535 -702.73402 23410.708 65000 315.90601 -7939.828 0 -7858.2007 1806.1241 23378.465 Loop time of 5.43027 on 1 procs for 1000 steps with 2000 atoms Performance: 15.911 ns/day, 1.508 hours/ns, 184.153 timesteps/s 79.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3208 | 5.3208 | 5.3208 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018184 | 0.018184 | 0.018184 | 0.0 | 0.33 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.074013 | 0.074013 | 0.074013 | 0.0 | 1.36 Other | | 0.01722 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176084 ave 176084 max 176084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176084 Ave neighs/atom = 88.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.796412599146, Press = 1.55977110124905 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 315.90601 -7939.828 0 -7858.2007 1806.1241 23378.465 66000 316.98552 -7943.1315 0 -7861.2253 368.48555 23392.835 Loop time of 6.02982 on 1 procs for 1000 steps with 2000 atoms Performance: 14.329 ns/day, 1.675 hours/ns, 165.842 timesteps/s 75.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9104 | 5.9104 | 5.9104 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019346 | 0.019346 | 0.019346 | 0.0 | 0.32 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.090234 | 0.090234 | 0.090234 | 0.0 | 1.50 Other | | 0.009779 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176445 ave 176445 max 176445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176445 Ave neighs/atom = 88.2225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.798466969673, Press = 0.236329971283718 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 316.98552 -7943.1315 0 -7861.2253 368.48555 23392.835 67000 322.30447 -7940.8756 0 -7857.5951 -3214.0272 23454.479 Loop time of 5.70963 on 1 procs for 1000 steps with 2000 atoms Performance: 15.132 ns/day, 1.586 hours/ns, 175.143 timesteps/s 81.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5916 | 5.5916 | 5.5916 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031054 | 0.031054 | 0.031054 | 0.0 | 0.54 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.076858 | 0.076858 | 0.076858 | 0.0 | 1.35 Other | | 0.01009 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176228 ave 176228 max 176228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176228 Ave neighs/atom = 88.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.823118554355, Press = 0.92828950004999 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 322.30447 -7940.8756 0 -7857.5951 -3214.0272 23454.479 68000 318.51962 -7940.575 0 -7858.2724 247.8424 23398.35 Loop time of 5.51954 on 1 procs for 1000 steps with 2000 atoms Performance: 15.653 ns/day, 1.533 hours/ns, 181.175 timesteps/s 79.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4297 | 5.4297 | 5.4297 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018476 | 0.018476 | 0.018476 | 0.0 | 0.33 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.061912 | 0.061912 | 0.061912 | 0.0 | 1.12 Other | | 0.009413 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175797 ave 175797 max 175797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175797 Ave neighs/atom = 87.8985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.843852715004, Press = 3.6328552891468 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 318.51962 -7940.575 0 -7858.2724 247.8424 23398.35 69000 314.78881 -7941.9558 0 -7860.6172 2809.2521 23361.946 Loop time of 5.54879 on 1 procs for 1000 steps with 2000 atoms Performance: 15.571 ns/day, 1.541 hours/ns, 180.219 timesteps/s 88.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.44 | 5.44 | 5.44 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021023 | 0.021023 | 0.021023 | 0.0 | 0.38 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.077453 | 0.077453 | 0.077453 | 0.0 | 1.40 Other | | 0.01035 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176385 ave 176385 max 176385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176385 Ave neighs/atom = 88.1925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.893206668396, Press = 1.05854880009683 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 314.78881 -7941.9558 0 -7860.6172 2809.2521 23361.946 70000 315.00374 -7937.7693 0 -7856.3752 -741.43146 23416.425 Loop time of 4.74503 on 1 procs for 1000 steps with 2000 atoms Performance: 18.209 ns/day, 1.318 hours/ns, 210.747 timesteps/s 97.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6512 | 4.6512 | 4.6512 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019425 | 0.019425 | 0.019425 | 0.0 | 0.41 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.064748 | 0.064748 | 0.064748 | 0.0 | 1.36 Other | | 0.009691 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176638 ave 176638 max 176638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176638 Ave neighs/atom = 88.319 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.917456033444, Press = 0.531458028040325 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 315.00374 -7937.7693 0 -7856.3752 -741.43146 23416.425 71000 314.31435 -7941.5415 0 -7860.3255 -1541.6512 23423.087 Loop time of 5.70263 on 1 procs for 1000 steps with 2000 atoms Performance: 15.151 ns/day, 1.584 hours/ns, 175.358 timesteps/s 81.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6073 | 5.6073 | 5.6073 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019652 | 0.019652 | 0.019652 | 0.0 | 0.34 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.065735 | 0.065735 | 0.065735 | 0.0 | 1.15 Other | | 0.009961 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176234 ave 176234 max 176234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176234 Ave neighs/atom = 88.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.92787324299, Press = 2.05558240959737 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 314.31435 -7941.5415 0 -7860.3255 -1541.6512 23423.087 72000 310.90676 -7939.1278 0 -7858.7923 1945.8767 23379.825 Loop time of 6.24292 on 1 procs for 1000 steps with 2000 atoms Performance: 13.840 ns/day, 1.734 hours/ns, 160.181 timesteps/s 79.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1418 | 6.1418 | 6.1418 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020998 | 0.020998 | 0.020998 | 0.0 | 0.34 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.070075 | 0.070075 | 0.070075 | 0.0 | 1.12 Other | | 0.01006 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175998 ave 175998 max 175998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175998 Ave neighs/atom = 87.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.953981093026, Press = 1.97853630771093 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 310.90676 -7939.1278 0 -7858.7923 1945.8767 23379.825 73000 314.93611 -7940.027 0 -7858.6504 1469.0038 23388.516 Loop time of 5.32872 on 1 procs for 1000 steps with 2000 atoms Performance: 16.214 ns/day, 1.480 hours/ns, 187.662 timesteps/s 87.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2282 | 5.2282 | 5.2282 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020851 | 0.020851 | 0.020851 | 0.0 | 0.39 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0698 | 0.0698 | 0.0698 | 0.0 | 1.31 Other | | 0.009824 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176383 ave 176383 max 176383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176383 Ave neighs/atom = 88.1915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.940137654021, Press = 0.871990212664403 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 314.93611 -7940.027 0 -7858.6504 1469.0038 23388.516 74000 303.02502 -7943.9616 0 -7865.6627 279.37972 23395.035 Loop time of 4.96202 on 1 procs for 1000 steps with 2000 atoms Performance: 17.412 ns/day, 1.378 hours/ns, 201.531 timesteps/s 83.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8764 | 4.8764 | 4.8764 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017345 | 0.017345 | 0.017345 | 0.0 | 0.35 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.059375 | 0.059375 | 0.059375 | 0.0 | 1.20 Other | | 0.008926 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176352 ave 176352 max 176352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176352 Ave neighs/atom = 88.176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.937169565696, Press = 0.860644778053995 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 303.02502 -7943.9616 0 -7865.6627 279.37972 23395.035 75000 312.24088 -7940.388 0 -7859.7077 -584.52844 23414.557 Loop time of 5.12784 on 1 procs for 1000 steps with 2000 atoms Performance: 16.849 ns/day, 1.424 hours/ns, 195.014 timesteps/s 81.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0307 | 5.0307 | 5.0307 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017767 | 0.017767 | 0.017767 | 0.0 | 0.35 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.070106 | 0.070106 | 0.070106 | 0.0 | 1.37 Other | | 0.009256 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176140 ave 176140 max 176140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176140 Ave neighs/atom = 88.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.91270128553, Press = 1.43488496304572 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 312.24088 -7940.388 0 -7859.7077 -584.52844 23414.557 76000 315.95304 -7940.2541 0 -7858.6147 -358.09665 23408.186 Loop time of 5.87235 on 1 procs for 1000 steps with 2000 atoms Performance: 14.713 ns/day, 1.631 hours/ns, 170.289 timesteps/s 76.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7803 | 5.7803 | 5.7803 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020128 | 0.020128 | 0.020128 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.062453 | 0.062453 | 0.062453 | 0.0 | 1.06 Other | | 0.009406 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176031 ave 176031 max 176031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176031 Ave neighs/atom = 88.0155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.901597597075, Press = 1.40128042394371 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 315.95304 -7940.2541 0 -7858.6147 -358.09665 23408.186 77000 316.29315 -7938.8899 0 -7857.1626 760.41938 23400.677 Loop time of 6.42763 on 1 procs for 1000 steps with 2000 atoms Performance: 13.442 ns/day, 1.785 hours/ns, 155.578 timesteps/s 69.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3114 | 6.3114 | 6.3114 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032041 | 0.032041 | 0.032041 | 0.0 | 0.50 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.074639 | 0.074639 | 0.074639 | 0.0 | 1.16 Other | | 0.009505 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176229 ave 176229 max 176229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176229 Ave neighs/atom = 88.1145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.928941492161, Press = 0.788081784701565 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 316.29315 -7938.8899 0 -7857.1626 760.41938 23400.677 78000 320.45445 -7940.7958 0 -7857.9932 -986.03547 23419.685 Loop time of 4.85181 on 1 procs for 1000 steps with 2000 atoms Performance: 17.808 ns/day, 1.348 hours/ns, 206.109 timesteps/s 88.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7667 | 4.7667 | 4.7667 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017778 | 0.017778 | 0.017778 | 0.0 | 0.37 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.058018 | 0.058018 | 0.058018 | 0.0 | 1.20 Other | | 0.009276 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176203 ave 176203 max 176203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176203 Ave neighs/atom = 88.1015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.94182046287, Press = 0.954191057758806 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 320.45445 -7940.7958 0 -7857.9932 -986.03547 23419.685 79000 315.32374 -7941.4765 0 -7859.9996 -838.54585 23414.099 Loop time of 4.23956 on 1 procs for 1000 steps with 2000 atoms Performance: 20.379 ns/day, 1.178 hours/ns, 235.874 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1557 | 4.1557 | 4.1557 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017673 | 0.017673 | 0.017673 | 0.0 | 0.42 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.057015 | 0.057015 | 0.057015 | 0.0 | 1.34 Other | | 0.009197 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175959 ave 175959 max 175959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175959 Ave neighs/atom = 87.9795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.951081713367, Press = 1.54284516603277 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 315.32374 -7941.4765 0 -7859.9996 -838.54585 23414.099 80000 318.18927 -7940.4926 0 -7858.2753 1167.9306 23389.436 Loop time of 4.15233 on 1 procs for 1000 steps with 2000 atoms Performance: 20.808 ns/day, 1.153 hours/ns, 240.829 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.069 | 4.069 | 4.069 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017686 | 0.017686 | 0.017686 | 0.0 | 0.43 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.056371 | 0.056371 | 0.056371 | 0.0 | 1.36 Other | | 0.009233 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176091 ave 176091 max 176091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176091 Ave neighs/atom = 88.0455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.940153314215, Press = 1.77156867410866 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 318.18927 -7940.4926 0 -7858.2753 1167.9306 23389.436 81000 315.74311 -7942.0797 0 -7860.4945 3179.232 23358.105 Loop time of 4.26522 on 1 procs for 1000 steps with 2000 atoms Performance: 20.257 ns/day, 1.185 hours/ns, 234.454 timesteps/s 97.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1672 | 4.1672 | 4.1672 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017385 | 0.017385 | 0.017385 | 0.0 | 0.41 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.071703 | 0.071703 | 0.071703 | 0.0 | 1.68 Other | | 0.008937 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176239 ave 176239 max 176239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176239 Ave neighs/atom = 88.1195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.943932737119, Press = 0.697136362491387 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 315.74311 -7942.0797 0 -7860.4945 3179.232 23358.105 82000 314.06095 -7937.3794 0 -7856.2288 -433.17361 23414.841 Loop time of 4.13737 on 1 procs for 1000 steps with 2000 atoms Performance: 20.883 ns/day, 1.149 hours/ns, 241.699 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0557 | 4.0557 | 4.0557 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017083 | 0.017083 | 0.017083 | 0.0 | 0.41 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.055622 | 0.055622 | 0.055622 | 0.0 | 1.34 Other | | 0.008959 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176588 ave 176588 max 176588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176588 Ave neighs/atom = 88.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.949965381564, Press = -0.0133570717715973 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 314.06095 -7937.3794 0 -7856.2288 -433.17361 23414.841 83000 314.37427 -7942.1291 0 -7860.8976 -2890.9021 23445.814 Loop time of 4.14329 on 1 procs for 1000 steps with 2000 atoms Performance: 20.853 ns/day, 1.151 hours/ns, 241.354 timesteps/s 98.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0599 | 4.0599 | 4.0599 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017653 | 0.017653 | 0.017653 | 0.0 | 0.43 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.056736 | 0.056736 | 0.056736 | 0.0 | 1.37 Other | | 0.008963 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176213 ave 176213 max 176213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176213 Ave neighs/atom = 88.1065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.981983096964, Press = 0.873501241062575 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 314.37427 -7942.1291 0 -7860.8976 -2890.9021 23445.814 84000 328.42322 -7939.5501 0 -7854.6885 324.35244 23405.12 Loop time of 4.24671 on 1 procs for 1000 steps with 2000 atoms Performance: 20.345 ns/day, 1.180 hours/ns, 235.477 timesteps/s 97.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1611 | 4.1611 | 4.1611 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01801 | 0.01801 | 0.01801 | 0.0 | 0.42 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.058106 | 0.058106 | 0.058106 | 0.0 | 1.37 Other | | 0.009484 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175795 ave 175795 max 175795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175795 Ave neighs/atom = 87.8975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.00275943656, Press = 1.61514531174235 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 328.42322 -7939.5501 0 -7854.6885 324.35244 23405.12 85000 314.70621 -7942.2574 0 -7860.9402 622.26196 23396.202 Loop time of 4.12452 on 1 procs for 1000 steps with 2000 atoms Performance: 20.948 ns/day, 1.146 hours/ns, 242.453 timesteps/s 97.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0434 | 4.0434 | 4.0434 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017127 | 0.017127 | 0.017127 | 0.0 | 0.42 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.054913 | 0.054913 | 0.054913 | 0.0 | 1.33 Other | | 0.009017 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176095 ave 176095 max 176095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176095 Ave neighs/atom = 88.0475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.030919615679, Press = 0.576506374369974 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 314.70621 -7942.2574 0 -7860.9402 622.26196 23396.202 86000 309.36782 -7938.8491 0 -7858.9112 -856.81041 23418.346 Loop time of 4.55428 on 1 procs for 1000 steps with 2000 atoms Performance: 18.971 ns/day, 1.265 hours/ns, 219.574 timesteps/s 92.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4637 | 4.4637 | 4.4637 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019454 | 0.019454 | 0.019454 | 0.0 | 0.43 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.059368 | 0.059368 | 0.059368 | 0.0 | 1.30 Other | | 0.01172 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176085 ave 176085 max 176085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176085 Ave neighs/atom = 88.0425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.044542804139, Press = 0.749774131617798 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 309.36782 -7938.8491 0 -7858.9112 -856.81041 23418.346 87000 315.83997 -7941.577 0 -7859.9668 -641.00472 23408.377 Loop time of 4.08811 on 1 procs for 1000 steps with 2000 atoms Performance: 21.134 ns/day, 1.136 hours/ns, 244.612 timesteps/s 97.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0077 | 4.0077 | 4.0077 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017752 | 0.017752 | 0.017752 | 0.0 | 0.43 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.053587 | 0.053587 | 0.053587 | 0.0 | 1.31 Other | | 0.009106 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176056 ave 176056 max 176056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176056 Ave neighs/atom = 88.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.051482133983, Press = 1.64813786082093 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 315.83997 -7941.577 0 -7859.9668 -641.00472 23408.377 88000 318.77343 -7939.0831 0 -7856.7149 3144.5646 23360.183 Loop time of 3.92763 on 1 procs for 1000 steps with 2000 atoms Performance: 21.998 ns/day, 1.091 hours/ns, 254.606 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8499 | 3.8499 | 3.8499 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016312 | 0.016312 | 0.016312 | 0.0 | 0.42 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.052605 | 0.052605 | 0.052605 | 0.0 | 1.34 Other | | 0.008803 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176068 ave 176068 max 176068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176068 Ave neighs/atom = 88.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.099201795276, Press = 1.4639112718321 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 318.77343 -7939.0831 0 -7856.7149 3144.5646 23360.183 89000 301.06299 -7940.2521 0 -7862.4601 1698.1549 23380.75 Loop time of 4.1367 on 1 procs for 1000 steps with 2000 atoms Performance: 20.886 ns/day, 1.149 hours/ns, 241.739 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0531 | 4.0531 | 4.0531 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0178 | 0.0178 | 0.0178 | 0.0 | 0.43 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.05627 | 0.05627 | 0.05627 | 0.0 | 1.36 Other | | 0.009525 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176916 ave 176916 max 176916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176916 Ave neighs/atom = 88.458 Neighbor list builds = 0 Dangerous builds = 0 23405.0241289577 ALL DONE Total wall time: 0:08:00