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 0 313.15 -8025.9646 0 -7945.0495 3712.6679 23278.825 1000 287.31862 -7934.2337 0 -7859.9932 477.36929 23397.379 Loop time of 8.76535 on 1 procs for 1000 steps with 2000 atoms Performance: 9.857 ns/day, 2.435 hours/ns, 114.086 timesteps/s 51.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5936 | 8.5936 | 8.5936 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021566 | 0.021566 | 0.021566 | 0.0 | 0.25 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11166 | 0.11166 | 0.11166 | 0.0 | 1.27 Other | | 0.03855 | | | 0.44 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 287.31862 -7934.2337 0 -7859.9932 477.36929 23397.379 2000 316.5154 -7941.3917 0 -7859.607 -269.07853 23399.432 Loop time of 9.42363 on 1 procs for 1000 steps with 2000 atoms Performance: 9.168 ns/day, 2.618 hours/ns, 106.116 timesteps/s 52.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2796 | 9.2796 | 9.2796 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037666 | 0.037666 | 0.037666 | 0.0 | 0.40 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.080245 | 0.080245 | 0.080245 | 0.0 | 0.85 Other | | 0.02608 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176940 ave 176940 max 176940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176940 Ave neighs/atom = 88.47 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 316.5154 -7941.3917 0 -7859.607 -269.07853 23399.432 3000 305.33022 -7939.4801 0 -7860.5855 1008.8323 23382.886 Loop time of 9.81625 on 1 procs for 1000 steps with 2000 atoms Performance: 8.802 ns/day, 2.727 hours/ns, 101.872 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6485 | 9.6485 | 9.6485 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033912 | 0.033912 | 0.033912 | 0.0 | 0.35 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12326 | 0.12326 | 0.12326 | 0.0 | 1.26 Other | | 0.01053 | | | 0.11 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: 176144 ave 176144 max 176144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176144 Ave neighs/atom = 88.072 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 305.33022 -7939.4801 0 -7860.5855 1008.8323 23382.886 4000 318.3002 -7941.3641 0 -7859.1182 -1839.1741 23429.274 Loop time of 9.78912 on 1 procs for 1000 steps with 2000 atoms Performance: 8.826 ns/day, 2.719 hours/ns, 102.154 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6054 | 9.6054 | 9.6054 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04959 | 0.04959 | 0.04959 | 0.0 | 0.51 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.095779 | 0.095779 | 0.095779 | 0.0 | 0.98 Other | | 0.03836 | | | 0.39 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: 176535 ave 176535 max 176535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176535 Ave neighs/atom = 88.2675 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 318.3002 -7941.3641 0 -7859.1182 -1839.1741 23429.274 5000 313.1522 -7941.8601 0 -7860.9444 -1537.9708 23428.139 Loop time of 9.88465 on 1 procs for 1000 steps with 2000 atoms Performance: 8.741 ns/day, 2.746 hours/ns, 101.167 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6953 | 9.6953 | 9.6953 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037898 | 0.037898 | 0.037898 | 0.0 | 0.38 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.12522 | 0.12522 | 0.12522 | 0.0 | 1.27 Other | | 0.02619 | | | 0.26 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: 176127 ave 176127 max 176127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176127 Ave neighs/atom = 88.0635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.535439557871, Press = 989.79392027134 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 313.1522 -7941.8601 0 -7860.9444 -1537.9708 23428.139 6000 312.58017 -7949.905 0 -7879.969 156.55076 23376.725 Loop time of 9.79063 on 1 procs for 1000 steps with 2000 atoms Performance: 8.825 ns/day, 2.720 hours/ns, 102.138 timesteps/s 52.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6241 | 9.6241 | 9.6241 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050491 | 0.050491 | 0.050491 | 0.0 | 0.52 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.10469 | 0.10469 | 0.10469 | 0.0 | 1.07 Other | | 0.01136 | | | 0.12 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 = 272.517449338796, Press = -3.25055579490097 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 270.65937 -7949.905 0 -7879.969 156.55076 23376.725 7000 276.23265 -7952.8459 0 -7881.4698 1100.2097 23371.134 Loop time of 10.3336 on 1 procs for 1000 steps with 2000 atoms Performance: 8.361 ns/day, 2.870 hours/ns, 96.772 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.159 | 10.159 | 10.159 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066379 | 0.066379 | 0.066379 | 0.0 | 0.64 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.0842 | 0.0842 | 0.0842 | 0.0 | 0.81 Other | | 0.0236 | | | 0.23 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 = 273.125184843246, Press = 14.3639299526631 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 276.23265 -7952.8459 0 -7881.4698 1100.2097 23371.134 8000 271.09261 -7950.8204 0 -7880.7726 57.412248 23375.216 Loop time of 10.4165 on 1 procs for 1000 steps with 2000 atoms Performance: 8.295 ns/day, 2.893 hours/ns, 96.001 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.217 | 10.217 | 10.217 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05523 | 0.05523 | 0.05523 | 0.0 | 0.53 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11645 | 0.11645 | 0.11645 | 0.0 | 1.12 Other | | 0.02765 | | | 0.27 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: 175689 ave 175689 max 175689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175689 Ave neighs/atom = 87.8445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.221742199692, Press = 12.9659180117559 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 297.87923 -7942.8214 0 -7865.852 -1143.9889 23411.88 9000 321.51339 -7941.5882 0 -7858.512 -781.68124 23418.383 Loop time of 8.22728 on 1 procs for 1000 steps with 2000 atoms Performance: 10.502 ns/day, 2.285 hours/ns, 121.547 timesteps/s 55.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1184 | 8.1184 | 8.1184 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020278 | 0.020278 | 0.020278 | 0.0 | 0.25 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.078406 | 0.078406 | 0.078406 | 0.0 | 0.95 Other | | 0.01018 | | | 0.12 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: 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 = 312.166277950014, Press = 20.268157461187 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 321.51339 -7941.5882 0 -7858.512 -781.68124 23418.383 10000 311.18405 -7944.0044 0 -7863.5972 1936.6178 23370.195 Loop time of 7.26827 on 1 procs for 1000 steps with 2000 atoms Performance: 11.887 ns/day, 2.019 hours/ns, 137.584 timesteps/s 65.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1352 | 7.1352 | 7.1352 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036712 | 0.036712 | 0.036712 | 0.0 | 0.51 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.085627 | 0.085627 | 0.085627 | 0.0 | 1.18 Other | | 0.0107 | | | 0.15 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: 175849 ave 175849 max 175849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175849 Ave neighs/atom = 87.9245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.106493241861, Press = 21.8127513658213 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 311.18405 -7944.0044 0 -7863.5972 1936.6178 23370.195 11000 316.26282 -7940.7753 0 -7859.0559 1282.9014 23387.657 Loop time of 8.68892 on 1 procs for 1000 steps with 2000 atoms Performance: 9.944 ns/day, 2.414 hours/ns, 115.089 timesteps/s 55.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.45 | 8.45 | 8.45 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021634 | 0.021634 | 0.021634 | 0.0 | 0.25 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.19114 | 0.19114 | 0.19114 | 0.0 | 2.20 Other | | 0.0261 | | | 0.30 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: 176373 ave 176373 max 176373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176373 Ave neighs/atom = 88.1865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.052947837321, Press = -1.69099975251733 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 316.26282 -7940.7753 0 -7859.0559 1282.9014 23387.657 12000 299.50928 -7940.8894 0 -7863.4989 -2132.4403 23433.642 Loop time of 8.49398 on 1 procs for 1000 steps with 2000 atoms Performance: 10.172 ns/day, 2.359 hours/ns, 117.731 timesteps/s 58.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2695 | 8.2695 | 8.2695 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021863 | 0.021863 | 0.021863 | 0.0 | 0.26 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1603 | 0.1603 | 0.1603 | 0.0 | 1.89 Other | | 0.0423 | | | 0.50 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: 176361 ave 176361 max 176361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176361 Ave neighs/atom = 88.1805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.847332157112, Press = 5.12314919426434 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 299.50928 -7940.8894 0 -7863.4989 -2132.4403 23433.642 13000 314.24149 -7939.9577 0 -7858.7605 -1113.5374 23421.71 Loop time of 8.32694 on 1 procs for 1000 steps with 2000 atoms Performance: 10.376 ns/day, 2.313 hours/ns, 120.092 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 | 8.221 | 8.221 | 8.221 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022872 | 0.022872 | 0.022872 | 0.0 | 0.27 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.07206 | 0.07206 | 0.07206 | 0.0 | 0.87 Other | | 0.01103 | | | 0.13 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: 175957 ave 175957 max 175957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175957 Ave neighs/atom = 87.9785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.829340244607, Press = 15.1830998633639 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 314.24149 -7939.9577 0 -7858.7605 -1113.5374 23421.71 14000 316.83618 -7942.3029 0 -7860.4353 361.87861 23393.154 Loop time of 5.88951 on 1 procs for 1000 steps with 2000 atoms Performance: 14.670 ns/day, 1.636 hours/ns, 169.794 timesteps/s 76.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7964 | 5.7964 | 5.7964 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020971 | 0.020971 | 0.020971 | 0.0 | 0.36 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.061633 | 0.061633 | 0.061633 | 0.0 | 1.05 Other | | 0.01046 | | | 0.18 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: 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 = 311.883066077644, Press = 7.77677449398969 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 316.83618 -7942.3029 0 -7860.4353 361.87861 23393.154 15000 323.88764 -7940.0889 0 -7856.3992 -17.068015 23402.583 Loop time of 6.16304 on 1 procs for 1000 steps with 2000 atoms Performance: 14.019 ns/day, 1.712 hours/ns, 162.258 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 | 6.0393 | 6.0393 | 6.0393 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019923 | 0.019923 | 0.019923 | 0.0 | 0.32 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.093584 | 0.093584 | 0.093584 | 0.0 | 1.52 Other | | 0.01017 | | | 0.17 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: 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 = 312.166921069951, Press = 3.31165962965637 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 323.88764 -7940.0889 0 -7856.3992 -17.068015 23402.583 16000 319.82972 -7939.2069 0 -7856.5658 -744.36298 23417.646 Loop time of 7.25264 on 1 procs for 1000 steps with 2000 atoms Performance: 11.913 ns/day, 2.015 hours/ns, 137.881 timesteps/s 69.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1003 | 7.1003 | 7.1003 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038475 | 0.038475 | 0.038475 | 0.0 | 0.53 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1028 | 0.1028 | 0.1028 | 0.0 | 1.42 Other | | 0.01109 | | | 0.15 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: 176194 ave 176194 max 176194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176194 Ave neighs/atom = 88.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.22576376528, Press = 2.75769454201395 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 319.82972 -7939.2069 0 -7856.5658 -744.36298 23417.646 17000 310.99591 -7940.6498 0 -7860.2912 729.17197 23392.28 Loop time of 7.20094 on 1 procs for 1000 steps with 2000 atoms Performance: 11.998 ns/day, 2.000 hours/ns, 138.871 timesteps/s 68.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0264 | 7.0264 | 7.0264 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021883 | 0.021883 | 0.021883 | 0.0 | 0.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.10889 | 0.10889 | 0.10889 | 0.0 | 1.51 Other | | 0.04372 | | | 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: 176137 ave 176137 max 176137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176137 Ave neighs/atom = 88.0685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.383785960712, Press = 10.2502647545269 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 310.99591 -7940.6498 0 -7860.2912 729.17197 23392.28 18000 322.20108 -7942.105 0 -7858.8512 3813.6522 23349.883 Loop time of 5.35862 on 1 procs for 1000 steps with 2000 atoms Performance: 16.124 ns/day, 1.489 hours/ns, 186.615 timesteps/s 82.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2568 | 5.2568 | 5.2568 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031936 | 0.031936 | 0.031936 | 0.0 | 0.60 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.059923 | 0.059923 | 0.059923 | 0.0 | 1.12 Other | | 0.00998 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176309 ave 176309 max 176309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176309 Ave neighs/atom = 88.1545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.67296231587, Press = 2.50903961154018 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 322.20108 -7942.105 0 -7858.8512 3813.6522 23349.883 19000 319.02564 -7941.0821 0 -7858.6487 -903.53341 23414.708 Loop time of 6.64106 on 1 procs for 1000 steps with 2000 atoms Performance: 13.010 ns/day, 1.845 hours/ns, 150.578 timesteps/s 67.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5144 | 6.5144 | 6.5144 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044369 | 0.044369 | 0.044369 | 0.0 | 0.67 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.071155 | 0.071155 | 0.071155 | 0.0 | 1.07 Other | | 0.01113 | | | 0.17 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: 176482 ave 176482 max 176482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176482 Ave neighs/atom = 88.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.792764815472, Press = -0.866437173967059 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 319.02564 -7941.0821 0 -7858.6487 -903.53341 23414.708 20000 305.63118 -7941.3774 0 -7862.405 -1141.4249 23419.559 Loop time of 6.50267 on 1 procs for 1000 steps with 2000 atoms Performance: 13.287 ns/day, 1.806 hours/ns, 153.783 timesteps/s 67.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3815 | 6.3815 | 6.3815 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019458 | 0.019458 | 0.019458 | 0.0 | 0.30 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.075636 | 0.075636 | 0.075636 | 0.0 | 1.16 Other | | 0.0261 | | | 0.40 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: 176198 ave 176198 max 176198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176198 Ave neighs/atom = 88.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.821605046739, Press = 4.72768911588573 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 305.63118 -7941.3774 0 -7862.405 -1141.4249 23419.559 21000 314.38476 -7943.1156 0 -7861.8814 1163.0954 23383.734 Loop time of 5.68886 on 1 procs for 1000 steps with 2000 atoms Performance: 15.188 ns/day, 1.580 hours/ns, 175.782 timesteps/s 77.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5798 | 5.5798 | 5.5798 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019331 | 0.019331 | 0.019331 | 0.0 | 0.34 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.079649 | 0.079649 | 0.079649 | 0.0 | 1.40 Other | | 0.0101 | | | 0.18 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: 176012 ave 176012 max 176012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176012 Ave neighs/atom = 88.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.828318356741, Press = 4.61042062050343 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 314.38476 -7943.1156 0 -7861.8814 1163.0954 23383.734 22000 315.44375 -7938.741 0 -7857.2332 489.48563 23399.017 Loop time of 6.09652 on 1 procs for 1000 steps with 2000 atoms Performance: 14.172 ns/day, 1.693 hours/ns, 164.028 timesteps/s 72.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9536 | 5.9536 | 5.9536 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019604 | 0.019604 | 0.019604 | 0.0 | 0.32 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.11326 | 0.11326 | 0.11326 | 0.0 | 1.86 Other | | 0.01007 | | | 0.17 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: 176354 ave 176354 max 176354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176354 Ave neighs/atom = 88.177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.846279710827, Press = 0.22557067778494 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 315.44375 -7938.741 0 -7857.2332 489.48563 23399.017 23000 315.05273 -7941.5289 0 -7860.1221 -2746.3826 23441.322 Loop time of 6.54095 on 1 procs for 1000 steps with 2000 atoms Performance: 13.209 ns/day, 1.817 hours/ns, 152.883 timesteps/s 69.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4049 | 6.4049 | 6.4049 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035079 | 0.035079 | 0.035079 | 0.0 | 0.54 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.074025 | 0.074025 | 0.074025 | 0.0 | 1.13 Other | | 0.02693 | | | 0.41 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: 176364 ave 176364 max 176364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176364 Ave neighs/atom = 88.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.848053957968, Press = 0.266447260905238 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 315.05273 -7941.5289 0 -7860.1221 -2746.3826 23441.322 24000 319.59127 -7938.1425 0 -7855.563 -1001.2859 23422.776 Loop time of 7.13479 on 1 procs for 1000 steps with 2000 atoms Performance: 12.110 ns/day, 1.982 hours/ns, 140.158 timesteps/s 66.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9458 | 6.9458 | 6.9458 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045346 | 0.045346 | 0.045346 | 0.0 | 0.64 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.10507 | 0.10507 | 0.10507 | 0.0 | 1.47 Other | | 0.03856 | | | 0.54 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: 175861 ave 175861 max 175861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175861 Ave neighs/atom = 87.9305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.971428758433, Press = 5.90104134822413 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 319.59127 -7938.1425 0 -7855.563 -1001.2859 23422.776 25000 312.96135 -7939.8504 0 -7858.984 1534.2632 23383.739 Loop time of 7.95277 on 1 procs for 1000 steps with 2000 atoms Performance: 10.864 ns/day, 2.209 hours/ns, 125.742 timesteps/s 59.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7867 | 7.7867 | 7.7867 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020857 | 0.020857 | 0.020857 | 0.0 | 0.26 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.10974 | 0.10974 | 0.10974 | 0.0 | 1.38 Other | | 0.03546 | | | 0.45 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: 176308 ave 176308 max 176308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176308 Ave neighs/atom = 88.154 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.975535549744, Press = 3.7523334210134 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 312.96135 -7939.8504 0 -7858.984 1534.2632 23383.739 26000 312.32645 -7939.8156 0 -7859.1132 63.137537 23406.578 Loop time of 6.12441 on 1 procs for 1000 steps with 2000 atoms Performance: 14.107 ns/day, 1.701 hours/ns, 163.281 timesteps/s 74.5% 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 | 6 | 6 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035923 | 0.035923 | 0.035923 | 0.0 | 0.59 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.078286 | 0.078286 | 0.078286 | 0.0 | 1.28 Other | | 0.01017 | | | 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: 176573 ave 176573 max 176573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176573 Ave neighs/atom = 88.2865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.935156324206, Press = -0.537381118084815 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 312.32645 -7939.8156 0 -7859.1132 63.137537 23406.578 27000 302.48117 -7940.2832 0 -7862.1248 -3307.0926 23454.769 Loop time of 5.99035 on 1 procs for 1000 steps with 2000 atoms Performance: 14.423 ns/day, 1.664 hours/ns, 166.935 timesteps/s 75.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8673 | 5.8673 | 5.8673 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034453 | 0.034453 | 0.034453 | 0.0 | 0.58 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.07821 | 0.07821 | 0.07821 | 0.0 | 1.31 Other | | 0.01034 | | | 0.17 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: 176240 ave 176240 max 176240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176240 Ave neighs/atom = 88.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.818841938755, Press = 4.06534981636131 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 302.48117 -7940.2832 0 -7862.1248 -3307.0926 23454.769 28000 319.39741 -7941.083 0 -7858.5535 -731.99699 23416.34 Loop time of 5.05487 on 1 procs for 1000 steps with 2000 atoms Performance: 17.092 ns/day, 1.404 hours/ns, 197.829 timesteps/s 88.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9328 | 4.9328 | 4.9328 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035662 | 0.035662 | 0.035662 | 0.0 | 0.71 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.076219 | 0.076219 | 0.076219 | 0.0 | 1.51 Other | | 0.0102 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175763 ave 175763 max 175763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175763 Ave neighs/atom = 87.8815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.820091527353, Press = 5.51449753334985 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 319.39741 -7941.083 0 -7858.5535 -731.99699 23416.34 29000 308.6456 -7940.9653 0 -7861.214 599.23019 23397.641 Loop time of 5.0161 on 1 procs for 1000 steps with 2000 atoms Performance: 17.225 ns/day, 1.393 hours/ns, 199.358 timesteps/s 86.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9106 | 4.9106 | 4.9106 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019187 | 0.019187 | 0.019187 | 0.0 | 0.38 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.075803 | 0.075803 | 0.075803 | 0.0 | 1.51 Other | | 0.01045 | | | 0.21 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: 176010 ave 176010 max 176010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176010 Ave neighs/atom = 88.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.718754073564, Press = 3.60225534187726 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 308.6456 -7940.9653 0 -7861.214 599.23019 23397.641 30000 310.03326 -7941.1224 0 -7861.0126 661.76638 23394.291 Loop time of 5.66953 on 1 procs for 1000 steps with 2000 atoms Performance: 15.239 ns/day, 1.575 hours/ns, 176.381 timesteps/s 78.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4941 | 5.4941 | 5.4941 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046101 | 0.046101 | 0.046101 | 0.0 | 0.81 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11897 | 0.11897 | 0.11897 | 0.0 | 2.10 Other | | 0.01039 | | | 0.18 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: 176193 ave 176193 max 176193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176193 Ave neighs/atom = 88.0965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.705086196746, Press = 2.44715547966705 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 TotEng Press Volume 30000 310.03326 -7941.1224 0 -7861.0126 661.76638 23394.291 31000 316.05409 -7939.3176 0 -7857.652 -536.49177 23412.869 Loop time of 5.27858 on 1 procs for 1000 steps with 2000 atoms Performance: 16.368 ns/day, 1.466 hours/ns, 189.445 timesteps/s 84.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1592 | 5.1592 | 5.1592 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01974 | 0.01974 | 0.01974 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.076538 | 0.076538 | 0.076538 | 0.0 | 1.45 Other | | 0.02306 | | | 0.44 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: 176426 ave 176426 max 176426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176426 Ave neighs/atom = 88.213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.729493277405, Press = 2.40415357412742 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 316.05409 -7939.3176 0 -7857.652 -536.49177 23412.869 32000 304.79922 -7940.9467 0 -7862.1894 692.22584 23395.065 Loop time of 5.06262 on 1 procs for 1000 steps with 2000 atoms Performance: 17.066 ns/day, 1.406 hours/ns, 197.526 timesteps/s 85.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9737 | 4.9737 | 4.9737 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020034 | 0.020034 | 0.020034 | 0.0 | 0.40 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.058769 | 0.058769 | 0.058769 | 0.0 | 1.16 Other | | 0.01014 | | | 0.20 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: 176315 ave 176315 max 176315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176315 Ave neighs/atom = 88.1575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.749114096537, Press = 3.18365111273065 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 304.79922 -7940.9467 0 -7862.1894 692.22584 23395.065 33000 319.21539 -7940.8747 0 -7858.3923 2395.2966 23376.581 Loop time of 5.57305 on 1 procs for 1000 steps with 2000 atoms Performance: 15.503 ns/day, 1.548 hours/ns, 179.435 timesteps/s 81.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4399 | 5.4399 | 5.4399 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044137 | 0.044137 | 0.044137 | 0.0 | 0.79 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.078338 | 0.078338 | 0.078338 | 0.0 | 1.41 Other | | 0.01062 | | | 0.19 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: 176072 ave 176072 max 176072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176072 Ave neighs/atom = 88.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.747171774528, Press = 1.24766655143039 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 319.21539 -7940.8747 0 -7858.3923 2395.2966 23376.581 34000 319.34468 -7943.5751 0 -7861.0593 -495.17064 23409.395 Loop time of 5.55539 on 1 procs for 1000 steps with 2000 atoms Performance: 15.552 ns/day, 1.543 hours/ns, 180.005 timesteps/s 86.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4284 | 5.4284 | 5.4284 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033867 | 0.033867 | 0.033867 | 0.0 | 0.61 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.066148 | 0.066148 | 0.066148 | 0.0 | 1.19 Other | | 0.02698 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176280 ave 176280 max 176280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176280 Ave neighs/atom = 88.14 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.778153059013, Press = 0.480604480709657 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 319.34468 -7943.5751 0 -7861.0593 -495.17064 23409.395 35000 314.36096 -7940.27 0 -7859.0419 -3048.1669 23452.83 Loop time of 4.86984 on 1 procs for 1000 steps with 2000 atoms Performance: 17.742 ns/day, 1.353 hours/ns, 205.345 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 | 4.7722 | 4.7722 | 4.7722 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021298 | 0.021298 | 0.021298 | 0.0 | 0.44 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.065771 | 0.065771 | 0.065771 | 0.0 | 1.35 Other | | 0.01058 | | | 0.22 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: 176054 ave 176054 max 176054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176054 Ave neighs/atom = 88.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.683444969492, Press = 2.39889136576562 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 314.36096 -7940.27 0 -7859.0419 -3048.1669 23452.83 36000 307.98941 -7942.077 0 -7862.4953 2609.7947 23367.359 Loop time of 4.79784 on 1 procs for 1000 steps with 2000 atoms Performance: 18.008 ns/day, 1.333 hours/ns, 208.427 timesteps/s 98.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6875 | 4.6875 | 4.6875 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020838 | 0.020838 | 0.020838 | 0.0 | 0.43 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.078619 | 0.078619 | 0.078619 | 0.0 | 1.64 Other | | 0.01082 | | | 0.23 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: 175774 ave 175774 max 175774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175774 Ave neighs/atom = 87.887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.664941456006, Press = 5.58237335767208 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 307.98941 -7942.077 0 -7862.4953 2609.7947 23367.359 37000 314.33831 -7940.3819 0 -7859.1597 2865.3861 23369.636 Loop time of 4.82603 on 1 procs for 1000 steps with 2000 atoms Performance: 17.903 ns/day, 1.341 hours/ns, 207.210 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7276 | 4.7276 | 4.7276 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021098 | 0.021098 | 0.021098 | 0.0 | 0.44 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.066424 | 0.066424 | 0.066424 | 0.0 | 1.38 Other | | 0.01086 | | | 0.23 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: 176461 ave 176461 max 176461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176461 Ave neighs/atom = 88.2305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.743836348553, Press = 1.20070384925823 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 314.33831 -7940.3819 0 -7859.1597 2865.3861 23369.636 38000 309.94923 -7937.9766 0 -7857.8885 -975.75318 23425.878 Loop time of 4.73475 on 1 procs for 1000 steps with 2000 atoms Performance: 18.248 ns/day, 1.315 hours/ns, 211.204 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 | 4.6377 | 4.6377 | 4.6377 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020802 | 0.020802 | 0.020802 | 0.0 | 0.44 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.06551 | 0.06551 | 0.06551 | 0.0 | 1.38 Other | | 0.01072 | | | 0.23 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: 176413 ave 176413 max 176413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176413 Ave neighs/atom = 88.2065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.765602659665, Press = -0.47867083473913 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 309.94923 -7937.9766 0 -7857.8885 -975.75318 23425.878 39000 310.48329 -7940.4261 0 -7860.2 -1007.8637 23421.284 Loop time of 4.7509 on 1 procs for 1000 steps with 2000 atoms Performance: 18.186 ns/day, 1.320 hours/ns, 210.486 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 | 4.6533 | 4.6533 | 4.6533 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020975 | 0.020975 | 0.020975 | 0.0 | 0.44 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.065982 | 0.065982 | 0.065982 | 0.0 | 1.39 Other | | 0.01062 | | | 0.22 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: 176143 ave 176143 max 176143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176143 Ave neighs/atom = 88.0715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.856978611533, Press = 1.39200259389425 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 310.48329 -7940.4261 0 -7860.2 -1007.8637 23421.284 40000 321.64227 -7939.7639 0 -7856.6544 -417.46682 23417.465 Loop time of 4.76774 on 1 procs for 1000 steps with 2000 atoms Performance: 18.122 ns/day, 1.324 hours/ns, 209.743 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 | 4.6705 | 4.6705 | 4.6705 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020816 | 0.020816 | 0.020816 | 0.0 | 0.44 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.065773 | 0.065773 | 0.065773 | 0.0 | 1.38 Other | | 0.01065 | | | 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: 176116 ave 176116 max 176116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176116 Ave neighs/atom = 88.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.864615896063, Press = 2.62586820660386 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 321.64227 -7939.7639 0 -7856.6544 -417.46682 23417.465 41000 307.05039 -7939.5065 0 -7860.1675 2102.8772 23373.436 Loop time of 4.7415 on 1 procs for 1000 steps with 2000 atoms Performance: 18.222 ns/day, 1.317 hours/ns, 210.904 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 | 4.6448 | 4.6448 | 4.6448 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020679 | 0.020679 | 0.020679 | 0.0 | 0.44 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.065306 | 0.065306 | 0.065306 | 0.0 | 1.38 Other | | 0.01071 | | | 0.23 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: 176163 ave 176163 max 176163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176163 Ave neighs/atom = 88.0815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.868553987459, Press = 2.14512088994742 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 307.05039 -7939.5065 0 -7860.1675 2102.8772 23373.436 42000 317.11407 -7938.8587 0 -7856.9193 890.68805 23399.24 Loop time of 4.80915 on 1 procs for 1000 steps with 2000 atoms Performance: 17.966 ns/day, 1.336 hours/ns, 207.937 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 | 4.71 | 4.71 | 4.71 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021095 | 0.021095 | 0.021095 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.066868 | 0.066868 | 0.066868 | 0.0 | 1.39 Other | | 0.01116 | | | 0.23 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: 176522 ave 176522 max 176522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176522 Ave neighs/atom = 88.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.871155439329, Press = -1.64586339110918 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 317.11407 -7938.8587 0 -7856.9193 890.68805 23399.24 43000 308.25302 -7942.1857 0 -7862.5359 -3212.1597 23448.626 Loop time of 4.71272 on 1 procs for 1000 steps with 2000 atoms Performance: 18.333 ns/day, 1.309 hours/ns, 212.192 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 | 4.6154 | 4.6154 | 4.6154 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020761 | 0.020761 | 0.020761 | 0.0 | 0.44 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.065748 | 0.065748 | 0.065748 | 0.0 | 1.40 Other | | 0.01082 | | | 0.23 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: 176240 ave 176240 max 176240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176240 Ave neighs/atom = 88.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.88310970543, Press = 1.56380508383002 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 308.25302 -7942.1857 0 -7862.5359 -3212.1597 23448.626 44000 323.52687 -7939.1725 0 -7855.5761 -139.15297 23415.953 Loop time of 4.72302 on 1 procs for 1000 steps with 2000 atoms Performance: 18.293 ns/day, 1.312 hours/ns, 211.729 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 | 4.6265 | 4.6265 | 4.6265 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020356 | 0.020356 | 0.020356 | 0.0 | 0.43 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.065269 | 0.065269 | 0.065269 | 0.0 | 1.38 Other | | 0.01084 | | | 0.23 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: 176027 ave 176027 max 176027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176027 Ave neighs/atom = 88.0135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.910450386372, Press = 3.30626635960923 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 323.52687 -7939.1725 0 -7855.5761 -139.15297 23415.953 45000 315.99094 -7942.5097 0 -7860.8604 2686.5143 23366.126 Loop time of 4.7196 on 1 procs for 1000 steps with 2000 atoms Performance: 18.307 ns/day, 1.311 hours/ns, 211.883 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 | 4.6229 | 4.6229 | 4.6229 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020624 | 0.020624 | 0.020624 | 0.0 | 0.44 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.065235 | 0.065235 | 0.065235 | 0.0 | 1.38 Other | | 0.01077 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176055 ave 176055 max 176055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176055 Ave neighs/atom = 88.0275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.978058463181, Press = 2.47368605742178 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 315.99094 -7942.5097 0 -7860.8604 2686.5143 23366.126 46000 319.99638 -7938.4599 0 -7855.7757 -122.03781 23410.902 Loop time of 4.6515 on 1 procs for 1000 steps with 2000 atoms Performance: 18.575 ns/day, 1.292 hours/ns, 214.985 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 | 4.5564 | 4.5564 | 4.5564 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020198 | 0.020198 | 0.020198 | 0.0 | 0.43 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.064213 | 0.064213 | 0.064213 | 0.0 | 1.38 Other | | 0.01066 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176429 ave 176429 max 176429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176429 Ave neighs/atom = 88.2145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.043333234908, Press = 0.311970856711207 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 319.99638 -7938.4599 0 -7855.7757 -122.03781 23410.902 47000 317.10515 -7940.4483 0 -7858.5112 -2664.4674 23446.596 Loop time of 4.71508 on 1 procs for 1000 steps with 2000 atoms Performance: 18.324 ns/day, 1.310 hours/ns, 212.085 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 | 4.6184 | 4.6184 | 4.6184 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02045 | 0.02045 | 0.02045 | 0.0 | 0.43 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.065676 | 0.065676 | 0.065676 | 0.0 | 1.39 Other | | 0.01055 | | | 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: 176108 ave 176108 max 176108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176108 Ave neighs/atom = 88.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.038359041613, Press = 1.6117324955547 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 317.10515 -7940.4483 0 -7858.5112 -2664.4674 23446.596 48000 308.92468 -7943.0286 0 -7863.2052 -147.26002 23408.298 Loop time of 4.66724 on 1 procs for 1000 steps with 2000 atoms Performance: 18.512 ns/day, 1.296 hours/ns, 214.259 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 | 4.5718 | 4.5718 | 4.5718 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02036 | 0.02036 | 0.02036 | 0.0 | 0.44 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.064691 | 0.064691 | 0.064691 | 0.0 | 1.39 Other | | 0.01034 | | | 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: 175872 ave 175872 max 175872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175872 Ave neighs/atom = 87.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.004934378238, Press = 5.36360862830522 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 308.92468 -7943.0286 0 -7863.2052 -147.26002 23408.298 49000 323.85238 -7942.7705 0 -7859.09 3321.8822 23357.246 Loop time of 4.72273 on 1 procs for 1000 steps with 2000 atoms Performance: 18.295 ns/day, 1.312 hours/ns, 211.742 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 | 4.6263 | 4.6263 | 4.6263 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020545 | 0.020545 | 0.020545 | 0.0 | 0.44 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.06526 | 0.06526 | 0.06526 | 0.0 | 1.38 Other | | 0.01056 | | | 0.22 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: 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 = 312.944091026864, Press = 1.73989188233795 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 323.85238 -7942.7705 0 -7859.09 3321.8822 23357.246 50000 313.26121 -7943.1618 0 -7862.2179 307.75718 23395.927 Loop time of 4.82199 on 1 procs for 1000 steps with 2000 atoms Performance: 17.918 ns/day, 1.339 hours/ns, 207.383 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 | 4.7239 | 4.7239 | 4.7239 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020842 | 0.020842 | 0.020842 | 0.0 | 0.43 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.066478 | 0.066478 | 0.066478 | 0.0 | 1.38 Other | | 0.01075 | | | 0.22 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: 176412 ave 176412 max 176412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176412 Ave neighs/atom = 88.206 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.928213472908, Press = 0.774239094072393 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 313.26121 -7943.1618 0 -7862.2179 307.75718 23395.927 51000 311.48955 -7942.0141 0 -7861.528 -553.54138 23416.151 Loop time of 4.72424 on 1 procs for 1000 steps with 2000 atoms Performance: 18.289 ns/day, 1.312 hours/ns, 211.674 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 | 4.6276 | 4.6276 | 4.6276 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02057 | 0.02057 | 0.02057 | 0.0 | 0.44 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.065058 | 0.065058 | 0.065058 | 0.0 | 1.38 Other | | 0.01097 | | | 0.23 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: 176246 ave 176246 max 176246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176246 Ave neighs/atom = 88.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.946108690512, Press = 2.07300635775991 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 311.48955 -7942.0141 0 -7861.528 -553.54138 23416.151 52000 318.33867 -7940.0659 0 -7857.81 1733.117 23380.319 Loop time of 4.73584 on 1 procs for 1000 steps with 2000 atoms Performance: 18.244 ns/day, 1.316 hours/ns, 211.156 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 | 4.6383 | 4.6383 | 4.6383 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020897 | 0.020897 | 0.020897 | 0.0 | 0.44 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.065914 | 0.065914 | 0.065914 | 0.0 | 1.39 Other | | 0.01074 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5417 ave 5417 max 5417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175879 ave 175879 max 175879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175879 Ave neighs/atom = 87.9395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.950981385853, Press = 2.45385610744506 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 318.33867 -7940.0659 0 -7857.81 1733.117 23380.319 53000 312.25881 -7941.3071 0 -7860.6222 3158.9246 23364.856 Loop time of 4.71708 on 1 procs for 1000 steps with 2000 atoms Performance: 18.316 ns/day, 1.310 hours/ns, 211.996 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 | 4.6209 | 4.6209 | 4.6209 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020606 | 0.020606 | 0.020606 | 0.0 | 0.44 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.064944 | 0.064944 | 0.064944 | 0.0 | 1.38 Other | | 0.01058 | | | 0.22 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: 176297 ave 176297 max 176297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176297 Ave neighs/atom = 88.1485 Neighbor list builds = 0 Dangerous builds = 0 23405.617569463 ALL DONE Total wall time: 0:05:35