LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.30253 3.30253 3.30253 Created orthogonal box = (0 0 0) to (33.0253 33.0253 33.0253) 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, 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 -16180.003 0 -16099.088 2399.4519 36019.755 1000 305.98802 -16096.313 0 -16017.248 -2144.1215 36188.879 Loop time of 9.02052 on 1 procs for 1000 steps with 2000 atoms Performance: 9.578 ns/day, 2.506 hours/ns, 110.858 timesteps/s 43.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8617 | 8.8617 | 8.8617 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039427 | 0.039427 | 0.039427 | 0.0 | 0.44 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.096778 | 0.096778 | 0.096778 | 0.0 | 1.07 Other | | 0.02262 | | | 0.25 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 305.98802 -16096.313 0 -16017.248 -2144.1215 36188.879 2000 326.70354 -16098.919 0 -16014.502 -3403.3656 36220.53 Loop time of 11.1408 on 1 procs for 1000 steps with 2000 atoms Performance: 7.755 ns/day, 3.095 hours/ns, 89.761 timesteps/s 39.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.761 | 10.761 | 10.761 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052259 | 0.052259 | 0.052259 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29297 | 0.29297 | 0.29297 | 0.0 | 2.63 Other | | 0.03437 | | | 0.31 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: 173593 ave 173593 max 173593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173593 Ave neighs/atom = 86.7965 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 326.70354 -16098.919 0 -16014.502 -3403.3656 36220.53 3000 343.68273 -16106.935 0 -16018.13 -2644.8895 36199.452 Loop time of 9.95131 on 1 procs for 1000 steps with 2000 atoms Performance: 8.682 ns/day, 2.764 hours/ns, 100.489 timesteps/s 42.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6836 | 9.6836 | 9.6836 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10422 | 0.10422 | 0.10422 | 0.0 | 1.05 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.15394 | 0.15394 | 0.15394 | 0.0 | 1.55 Other | | 0.009547 | | | 0.10 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: 173338 ave 173338 max 173338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173338 Ave neighs/atom = 86.669 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 343.68273 -16106.935 0 -16018.13 -2644.8895 36199.452 4000 314.98172 -16096.596 0 -16015.207 -1073.2058 36177.948 Loop time of 8.66213 on 1 procs for 1000 steps with 2000 atoms Performance: 9.974 ns/day, 2.406 hours/ns, 115.445 timesteps/s 46.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.492 | 8.492 | 8.492 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050587 | 0.050587 | 0.050587 | 0.0 | 0.58 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.10034 | 0.10034 | 0.10034 | 0.0 | 1.16 Other | | 0.01923 | | | 0.22 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: 173349 ave 173349 max 173349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173349 Ave neighs/atom = 86.6745 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 314.98172 -16096.596 0 -16015.207 -1073.2058 36177.948 5000 303.01717 -16097.703 0 -16019.406 -1235.6782 36171.462 Loop time of 8.64098 on 1 procs for 1000 steps with 2000 atoms Performance: 9.999 ns/day, 2.400 hours/ns, 115.728 timesteps/s 47.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4601 | 8.4601 | 8.4601 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018924 | 0.018924 | 0.018924 | 0.0 | 0.22 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12529 | 0.12529 | 0.12529 | 0.0 | 1.45 Other | | 0.0366 | | | 0.42 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: 173460 ave 173460 max 173460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173460 Ave neighs/atom = 86.73 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.54499214672, Press = 465.241979819609 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 303.01717 -16097.703 0 -16019.406 -1235.6782 36171.462 6000 322.93923 -16098.439 0 -16014.995 1615.872 36120.041 Loop time of 9.80778 on 1 procs for 1000 steps with 2000 atoms Performance: 8.809 ns/day, 2.724 hours/ns, 101.960 timesteps/s 45.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6263 | 9.6263 | 9.6263 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036267 | 0.036267 | 0.036267 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13484 | 0.13484 | 0.13484 | 0.0 | 1.37 Other | | 0.01035 | | | 0.11 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: 173505 ave 173505 max 173505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173505 Ave neighs/atom = 86.7525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.402271013765, Press = 48.9017028672152 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 322.93923 -16098.439 0 -16014.995 1615.872 36120.041 7000 325.64048 -16097.951 0 -16013.808 694.27883 36148.008 Loop time of 10.4089 on 1 procs for 1000 steps with 2000 atoms Performance: 8.301 ns/day, 2.891 hours/ns, 96.071 timesteps/s 47.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.194 | 10.194 | 10.194 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047434 | 0.047434 | 0.047434 | 0.0 | 0.46 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.15725 | 0.15725 | 0.15725 | 0.0 | 1.51 Other | | 0.01057 | | | 0.10 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: 173581 ave 173581 max 173581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173581 Ave neighs/atom = 86.7905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.723305608169, Press = 6.06603137274331 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 325.64048 -16097.951 0 -16013.808 694.27883 36148.008 8000 308.61644 -16098.039 0 -16018.295 -542.13531 36161.92 Loop time of 9.48589 on 1 procs for 1000 steps with 2000 atoms Performance: 9.108 ns/day, 2.635 hours/ns, 105.420 timesteps/s 44.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3004 | 9.3004 | 9.3004 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028871 | 0.028871 | 0.028871 | 0.0 | 0.30 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.13133 | 0.13133 | 0.13133 | 0.0 | 1.38 Other | | 0.02525 | | | 0.27 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: 173530 ave 173530 max 173530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173530 Ave neighs/atom = 86.765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.485386282386, Press = 9.22816077496147 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 308.61644 -16098.039 0 -16018.295 -542.13531 36161.92 9000 312.87039 -16097.785 0 -16016.942 -391.36363 36164.896 Loop time of 10.6453 on 1 procs for 1000 steps with 2000 atoms Performance: 8.116 ns/day, 2.957 hours/ns, 93.938 timesteps/s 44.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.457 | 10.457 | 10.457 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042322 | 0.042322 | 0.042322 | 0.0 | 0.40 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.095937 | 0.095937 | 0.095937 | 0.0 | 0.90 Other | | 0.05021 | | | 0.47 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: 173612 ave 173612 max 173612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173612 Ave neighs/atom = 86.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.197971886355, Press = 9.38282207291719 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 312.87039 -16097.785 0 -16016.942 -391.36363 36164.896 10000 310.40223 -16100.81 0 -16020.605 -647.49498 36159.5 Loop time of 9.23724 on 1 procs for 1000 steps with 2000 atoms Performance: 9.353 ns/day, 2.566 hours/ns, 108.257 timesteps/s 48.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0018 | 9.0018 | 9.0018 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04869 | 0.04869 | 0.04869 | 0.0 | 0.53 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.14864 | 0.14864 | 0.14864 | 0.0 | 1.61 Other | | 0.03806 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422 ave 5422 max 5422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173626 ave 173626 max 173626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173626 Ave neighs/atom = 86.813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.153792585602, Press = 4.12322542268592 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 310.40223 -16100.81 0 -16020.605 -647.49498 36159.5 11000 309.04326 -16096.557 0 -16016.703 1009.7506 36129.844 Loop time of 8.90094 on 1 procs for 1000 steps with 2000 atoms Performance: 9.707 ns/day, 2.472 hours/ns, 112.348 timesteps/s 50.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5441 | 8.5441 | 8.5441 | 0.0 | 95.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069508 | 0.069508 | 0.069508 | 0.0 | 0.78 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.24977 | 0.24977 | 0.24977 | 0.0 | 2.81 Other | | 0.03751 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173523 ave 173523 max 173523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173523 Ave neighs/atom = 86.7615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.169812216545, Press = -0.223718938381421 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 309.04326 -16096.557 0 -16016.703 1009.7506 36129.844 12000 311.22324 -16098.154 0 -16017.736 -2563.0402 36197.795 Loop time of 8.10426 on 1 procs for 1000 steps with 2000 atoms Performance: 10.661 ns/day, 2.251 hours/ns, 123.392 timesteps/s 51.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8877 | 7.8877 | 7.8877 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058734 | 0.058734 | 0.058734 | 0.0 | 0.72 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.13621 | 0.13621 | 0.13621 | 0.0 | 1.68 Other | | 0.02161 | | | 0.27 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: 173682 ave 173682 max 173682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173682 Ave neighs/atom = 86.841 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.232413234992, Press = -10.2172675453336 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 311.22324 -16098.154 0 -16017.736 -2563.0402 36197.795 13000 303.72511 -16096.924 0 -16018.444 -1080.7978 36172.883 Loop time of 8.62468 on 1 procs for 1000 steps with 2000 atoms Performance: 10.018 ns/day, 2.396 hours/ns, 115.946 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 | 8.4946 | 8.4946 | 8.4946 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019875 | 0.019875 | 0.019875 | 0.0 | 0.23 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.10042 | 0.10042 | 0.10042 | 0.0 | 1.16 Other | | 0.00974 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421 ave 5421 max 5421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173538 ave 173538 max 173538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173538 Ave neighs/atom = 86.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.309594780287, Press = -0.256327600183674 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 303.72511 -16096.924 0 -16018.444 -1080.7978 36172.883 14000 326.19444 -16099.842 0 -16015.556 -1131.5262 36174.82 Loop time of 8.74065 on 1 procs for 1000 steps with 2000 atoms Performance: 9.885 ns/day, 2.428 hours/ns, 114.408 timesteps/s 47.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5199 | 8.5199 | 8.5199 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046957 | 0.046957 | 0.046957 | 0.0 | 0.54 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.14862 | 0.14862 | 0.14862 | 0.0 | 1.70 Other | | 0.02518 | | | 0.29 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: 173601 ave 173601 max 173601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173601 Ave neighs/atom = 86.8005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.265792774932, Press = 2.71504186877192 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 326.19444 -16099.842 0 -16015.556 -1131.5262 36174.82 15000 320.73671 -16100.047 0 -16017.172 1932.0165 36120.145 Loop time of 11.1015 on 1 procs for 1000 steps with 2000 atoms Performance: 7.783 ns/day, 3.084 hours/ns, 90.078 timesteps/s 38.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.729 | 10.729 | 10.729 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14524 | 0.14524 | 0.14524 | 0.0 | 1.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19395 | 0.19395 | 0.19395 | 0.0 | 1.75 Other | | 0.03312 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416 ave 5416 max 5416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173544 ave 173544 max 173544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173544 Ave neighs/atom = 86.772 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.154255988503, Press = 2.61499011107759 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 320.73671 -16100.047 0 -16017.172 1932.0165 36120.145 16000 318.54694 -16099.24 0 -16016.931 -1190.744 36176.073 Loop time of 11.7183 on 1 procs for 1000 steps with 2000 atoms Performance: 7.373 ns/day, 3.255 hours/ns, 85.337 timesteps/s 36.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.345 | 11.345 | 11.345 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019662 | 0.019662 | 0.019662 | 0.0 | 0.17 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.335 | 0.335 | 0.335 | 0.0 | 2.86 Other | | 0.01836 | | | 0.16 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: 173636 ave 173636 max 173636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173636 Ave neighs/atom = 86.818 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.251161151354, Press = -3.26331193463167 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 318.54694 -16099.24 0 -16016.931 -1190.744 36176.073 17000 326.83704 -16099.723 0 -16015.271 -1878.7383 36199.94 Loop time of 11.2117 on 1 procs for 1000 steps with 2000 atoms Performance: 7.706 ns/day, 3.114 hours/ns, 89.192 timesteps/s 39.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.949 | 10.949 | 10.949 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055808 | 0.055808 | 0.055808 | 0.0 | 0.50 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.18539 | 0.18539 | 0.18539 | 0.0 | 1.65 Other | | 0.02179 | | | 0.19 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: 173499 ave 173499 max 173499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173499 Ave neighs/atom = 86.7495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.214220594631, Press = 3.76009704652086 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 326.83704 -16099.723 0 -16015.271 -1878.7383 36199.94 18000 305.49294 -16097.158 0 -16018.221 -1511.836 36185.454 Loop time of 11.8953 on 1 procs for 1000 steps with 2000 atoms Performance: 7.263 ns/day, 3.304 hours/ns, 84.067 timesteps/s 41.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.696 | 11.696 | 11.696 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023057 | 0.023057 | 0.023057 | 0.0 | 0.19 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.16563 | 0.16563 | 0.16563 | 0.0 | 1.39 Other | | 0.01069 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173432 ave 173432 max 173432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173432 Ave neighs/atom = 86.716 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.368628643278, Press = 3.71454569337512 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 305.49294 -16097.158 0 -16018.221 -1511.836 36185.454 19000 308.24247 -16096.62 0 -16016.973 782.10932 36137.284 Loop time of 11.8999 on 1 procs for 1000 steps with 2000 atoms Performance: 7.261 ns/day, 3.306 hours/ns, 84.034 timesteps/s 41.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.62 | 11.62 | 11.62 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049681 | 0.049681 | 0.049681 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.18666 | 0.18666 | 0.18666 | 0.0 | 1.57 Other | | 0.04334 | | | 0.36 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: 173573 ave 173573 max 173573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173573 Ave neighs/atom = 86.7865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.447050748537, Press = 2.34779435640663 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 308.24247 -16096.62 0 -16016.973 782.10932 36137.284 20000 317.35304 -16099.113 0 -16017.112 -601.21872 36161.275 Loop time of 12.4797 on 1 procs for 1000 steps with 2000 atoms Performance: 6.923 ns/day, 3.467 hours/ns, 80.130 timesteps/s 38.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.136 | 12.136 | 12.136 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092685 | 0.092685 | 0.092685 | 0.0 | 0.74 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.21638 | 0.21638 | 0.21638 | 0.0 | 1.73 Other | | 0.03469 | | | 0.28 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: 173667 ave 173667 max 173667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173667 Ave neighs/atom = 86.8335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.492150668374, Press = 1.00163342773252 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 317.35304 -16099.113 0 -16017.112 -601.21872 36161.275 21000 305.36753 -16096.52 0 -16017.616 -3361.774 36214.941 Loop time of 9.8402 on 1 procs for 1000 steps with 2000 atoms Performance: 8.780 ns/day, 2.733 hours/ns, 101.624 timesteps/s 43.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.638 | 9.638 | 9.638 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04808 | 0.04808 | 0.04808 | 0.0 | 0.49 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.14454 | 0.14454 | 0.14454 | 0.0 | 1.47 Other | | 0.009556 | | | 0.10 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: 173583 ave 173583 max 173583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173583 Ave neighs/atom = 86.7915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.609146911218, Press = 0.0166929776036399 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 305.36753 -16096.52 0 -16017.616 -3361.774 36214.941 22000 319.1954 -16097.188 0 -16014.711 -623.91646 36164.666 Loop time of 9.79438 on 1 procs for 1000 steps with 2000 atoms Performance: 8.821 ns/day, 2.721 hours/ns, 102.099 timesteps/s 45.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4679 | 9.4679 | 9.4679 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067365 | 0.067365 | 0.067365 | 0.0 | 0.69 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.23528 | 0.23528 | 0.23528 | 0.0 | 2.40 Other | | 0.02386 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173598 ave 173598 max 173598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173598 Ave neighs/atom = 86.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.521566924606, Press = 3.42612860624839 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 319.1954 -16097.188 0 -16014.711 -623.91646 36164.666 23000 303.48718 -16099.514 0 -16021.096 645.69937 36142.463 Loop time of 9.18802 on 1 procs for 1000 steps with 2000 atoms Performance: 9.404 ns/day, 2.552 hours/ns, 108.837 timesteps/s 45.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0271 | 9.0271 | 9.0271 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019276 | 0.019276 | 0.019276 | 0.0 | 0.21 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13224 | 0.13224 | 0.13224 | 0.0 | 1.44 Other | | 0.009358 | | | 0.10 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: 173602 ave 173602 max 173602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173602 Ave neighs/atom = 86.801 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.410998187074, Press = 2.30880330238221 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 303.48718 -16099.514 0 -16021.096 645.69937 36142.463 24000 303.51753 -16096.875 0 -16018.449 616.18578 36138.916 Loop time of 9.65363 on 1 procs for 1000 steps with 2000 atoms Performance: 8.950 ns/day, 2.682 hours/ns, 103.588 timesteps/s 43.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3531 | 9.3531 | 9.3531 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087552 | 0.087552 | 0.087552 | 0.0 | 0.91 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.2034 | 0.2034 | 0.2034 | 0.0 | 2.11 Other | | 0.009611 | | | 0.10 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: 173553 ave 173553 max 173553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173553 Ave neighs/atom = 86.7765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.273132184365, Press = 1.18417904383014 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 303.51753 -16096.875 0 -16018.449 616.18578 36138.916 25000 302.5828 -16097.54 0 -16019.355 -625.59925 36166.435 Loop time of 9.02099 on 1 procs for 1000 steps with 2000 atoms Performance: 9.578 ns/day, 2.506 hours/ns, 110.853 timesteps/s 46.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8385 | 8.8385 | 8.8385 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055657 | 0.055657 | 0.055657 | 0.0 | 0.62 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.1172 | 0.1172 | 0.1172 | 0.0 | 1.30 Other | | 0.009583 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5407 ave 5407 max 5407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173627 ave 173627 max 173627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173627 Ave neighs/atom = 86.8135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.281268619768, Press = 0.664971336363564 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 302.5828 -16097.54 0 -16019.355 -625.59925 36166.435 26000 312.64326 -16097.471 0 -16016.686 -534.10012 36163.944 Loop time of 8.41824 on 1 procs for 1000 steps with 2000 atoms Performance: 10.263 ns/day, 2.338 hours/ns, 118.790 timesteps/s 51.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2709 | 8.2709 | 8.2709 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02006 | 0.02006 | 0.02006 | 0.0 | 0.24 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.1174 | 0.1174 | 0.1174 | 0.0 | 1.39 Other | | 0.009896 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173511 ave 173511 max 173511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173511 Ave neighs/atom = 86.7555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.262203589212, Press = 0.984598633211528 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 312.64326 -16097.471 0 -16016.686 -534.10012 36163.944 27000 310.19161 -16096.608 0 -16016.458 1309.6681 36125.918 Loop time of 9.26478 on 1 procs for 1000 steps with 2000 atoms Performance: 9.326 ns/day, 2.574 hours/ns, 107.936 timesteps/s 44.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0954 | 9.0954 | 9.0954 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046216 | 0.046216 | 0.046216 | 0.0 | 0.50 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.09123 | 0.09123 | 0.09123 | 0.0 | 0.98 Other | | 0.03196 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5407 ave 5407 max 5407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173620 ave 173620 max 173620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173620 Ave neighs/atom = 86.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.240284712304, Press = 1.25143175626885 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 310.19161 -16096.608 0 -16016.458 1309.6681 36125.918 28000 312.52499 -16097.263 0 -16016.509 940.66444 36140.035 Loop time of 8.89455 on 1 procs for 1000 steps with 2000 atoms Performance: 9.714 ns/day, 2.471 hours/ns, 112.428 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7123 | 8.7123 | 8.7123 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048585 | 0.048585 | 0.048585 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10828 | 0.10828 | 0.10828 | 0.0 | 1.22 Other | | 0.0254 | | | 0.29 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: 173713 ave 173713 max 173713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173713 Ave neighs/atom = 86.8565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.263237067394, Press = -1.07661628705349 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 312.52499 -16097.263 0 -16016.509 940.66444 36140.035 29000 306.30839 -16096.722 0 -16017.575 -2300.4552 36197.054 Loop time of 8.0041 on 1 procs for 1000 steps with 2000 atoms Performance: 10.794 ns/day, 2.223 hours/ns, 124.936 timesteps/s 51.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8844 | 7.8844 | 7.8844 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034092 | 0.034092 | 0.034092 | 0.0 | 0.43 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.076543 | 0.076543 | 0.076543 | 0.0 | 0.96 Other | | 0.009046 | | | 0.11 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: 173579 ave 173579 max 173579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173579 Ave neighs/atom = 86.7895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.314511345743, Press = -1.45097027693748 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 306.30839 -16096.722 0 -16017.575 -2300.4552 36197.054 30000 310.54305 -16097.894 0 -16017.653 -915.54636 36172.586 Loop time of 8.38034 on 1 procs for 1000 steps with 2000 atoms Performance: 10.310 ns/day, 2.328 hours/ns, 119.327 timesteps/s 49.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1819 | 8.1819 | 8.1819 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019369 | 0.019369 | 0.019369 | 0.0 | 0.23 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.15633 | 0.15633 | 0.15633 | 0.0 | 1.87 Other | | 0.02276 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5405 ave 5405 max 5405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173540 ave 173540 max 173540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173540 Ave neighs/atom = 86.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.264778021386, Press = 2.68546537218514 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 310.54305 -16097.894 0 -16017.653 -915.54636 36172.586 31000 313.01949 -16099.789 0 -16018.907 550.86917 36142.495 Loop time of 8.26005 on 1 procs for 1000 steps with 2000 atoms Performance: 10.460 ns/day, 2.294 hours/ns, 121.065 timesteps/s 49.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1095 | 8.1095 | 8.1095 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046964 | 0.046964 | 0.046964 | 0.0 | 0.57 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.094458 | 0.094458 | 0.094458 | 0.0 | 1.14 Other | | 0.009137 | | | 0.11 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: 173466 ave 173466 max 173466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173466 Ave neighs/atom = 86.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.206876181778, Press = 0.396140221477052 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 313.01949 -16099.789 0 -16018.907 550.86917 36142.495 32000 306.96264 -16098.988 0 -16019.672 -2251.3568 36200.744 Loop time of 8.20226 on 1 procs for 1000 steps with 2000 atoms Performance: 10.534 ns/day, 2.278 hours/ns, 121.918 timesteps/s 49.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0672 | 8.0672 | 8.0672 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018819 | 0.018819 | 0.018819 | 0.0 | 0.23 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.10703 | 0.10703 | 0.10703 | 0.0 | 1.30 Other | | 0.009212 | | | 0.11 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: 173584 ave 173584 max 173584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173584 Ave neighs/atom = 86.792 Neighbor list builds = 0 Dangerous builds = 0 36154.2920119374 ALL DONE Total wall time: 0:05:09 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 336.51101 -16091.298 0 -16004.346 -277.24039 36172.073 33000 334.64862 -16094.021 0 -16007.551 742.22727 36149.188 Loop time of 8.22558 on 1 procs for 1000 steps with 2000 atoms Performance: 10.504 ns/day, 2.285 hours/ns, 121.572 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0879 | 8.0879 | 8.0879 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018874 | 0.018874 | 0.018874 | 0.0 | 0.23 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10931 | 0.10931 | 0.10931 | 0.0 | 1.33 Other | | 0.009442 | | | 0.11 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: 173661 ave 173661 max 173661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173661 Ave ne= 86.678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.398833126242, Press = 0.148264912654568 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 269.96271 -16107.901 0 -16038.145 125.25129 36131.527 34000 272.40427 -16110.1 0 -16039.713 930.84552 36118.474 Loop time of 8.33738 on 1 procs for 1000 steps with 2000 atoms Performance: 10.363 ns/day, 2.316 hours/ns, 119.942 timesteps/s 53.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1007 | 8.1007 | 8.1007 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053421 | 0.053421 | 0.053421 | 0.0 | 0.64 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.17324 | 0.17324 | 0.17324 | 0.0 | 2.08 Other | | 0.01002 | | | 0.12 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: 173387 ave 173387 max 173387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173387 Ave neighs/atom = 86.6935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.433167118476, Press = 2.58554483229266 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 272.40427 -16110.1 0 -16039.713 930.84552 36118.474 35000 280.34338 -16108.822 0 -16036.384 -2561.8835 36184.667 Loop time of 7.77601 on 1 procs for 1000 steps with 2000 atoms Performance: 11.111 ns/day, 2.160 hours/ns, 128.601 timesteps/s 56.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6296 | 7.6296 | 7.6296 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029542 | 0.029542 | 0.029542 | 0.0 | 0.38 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.10686 | 0.10686 | 0.10686 | 0.0 | 1.37 Other | | 0.009979 | | | 0.13 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: 173414 ave 173414 max 173414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173414 Ave neighs/atom = 86.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.403548218865, Press = -0.0806932761637334 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 280.34338 -16108.822 0 -16036.384 -2561.8835 36184.667 36000 276.6175 -16109.113 0 -16037.637 908.02991 36122.661 Loop time of 8.90359 on 1 procs for 1000 steps with 2000 atoms Performance: 9.704 ns/day, 2.473 hours/ns, 112.314 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 | 8.7088 | 8.7088 | 8.7088 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063548 | 0.063548 | 0.063548 | 0.0 | 0.71 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.12109 | 0.12109 | 0.12109 | 0.0 | 1.36 Other | | 0.0101 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422 ave 5422 max 5422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173259 ave 173259 max 173259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173259 Ave neighs/atom = 86.6295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.365316200694, Press = 0.520618608903885 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 276.6175 -16109.113 0 -16037.637 908.02991 36122.661 37000 277.74952 -16108.714 0 -16036.946 -201.28936 36143.134 Loop time of 7.04708 on 1 procs for 1000 steps with 2000 atoms Performance: 12.260 ns/day, 1.958 hours/ns, 141.903 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 | 6.8086 | 6.8086 | 6.8086 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05671 | 0.05671 | 0.05671 | 0.0 | 0.80 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.17205 | 0.17205 | 0.17205 | 0.0 | 2.44 Other | | 0.009672 | | | 0.14 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: 173296 ave 173296 max 173296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173296 Ave neighs/atom = 86.648 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.328350829142, Press = 1.238371569479 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 277.74952 -16108.714 0 -16036.946 -201.28936 36143.134 38000 267.75983 -16108.325 0 -16039.139 -1714.8234 36169.386 Loop time of 9.02419 on 1 procs for 1000 steps with 2000 atoms Performance: 9.574 ns/day, 2.507 hours/ns, 110.813 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7375 | 8.7375 | 8.7375 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056999 | 0.056999 | 0.056999 | 0.0 | 0.63 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.19097 | 0.19097 | 0.19097 | 0.0 | 2.12 Other | | 0.03869 | | | 0.43 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: 173341 ave 173341 max 173341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173341 Ave neighs/atom = 86.6705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.378348752127, Press = 1.40271639031446 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 267.75983 -16108.325 0 -16039.139 -1714.8234 36169.386 39000 273.83202 -16106.791 0 -16036.035 425.02777 36133.698 Loop time of 8.40022 on 1 procs for 1000 steps with 2000 atoms Performance: 10.285 ns/day, 2.333 hours/ns, 119.045 timesteps/s 53.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2531 | 8.2531 | 8.2531 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025868 | 0.025868 | 0.025868 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11079 | 0.11079 | 0.11079 | 0.0 | 1.32 Other | | 0.01045 | | | 0.12 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: 173371 ave 173371 max 173371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173371 Ave neighs/atom = 86.6855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.4361250711, Press = 1.04779059361342 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 273.83202 -16106.791 0 -16036.035 425.02777 36133.698 40000 278.46138 -16110.008 0 -16038.056 256.36152 36133.5 Loop time of 7.41304 on 1 procs for 1000 steps with 2000 atoms Performance: 11.655 ns/day, 2.059 hours/ns, 134.897 timesteps/s 62.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.305 | 7.305 | 7.305 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027734 | 0.027734 | 0.027734 | 0.0 | 0.37 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.069309 | 0.069309 | 0.069309 | 0.0 | 0.93 Other | | 0.01101 | | | 0.15 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: 173410 ave 173410 max 173410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173410 Ave neighs/atom = 86.705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.491624206062, Press = 1.95043716482623 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 278.46138 -16110.008 0 -16038.056 256.36152 36133.5 41000 278.04662 -16107.633 0 -16035.788 -2538.6217 36186.316 Loop time of 6.36665 on 1 procs for 1000 steps with 2000 atoms Performance: 13.571 ns/day, 1.769 hours/ns, 157.068 timesteps/s 69.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2078 | 6.2078 | 6.2078 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040535 | 0.040535 | 0.040535 | 0.0 | 0.64 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.10838 | 0.10838 | 0.10838 | 0.0 | 1.70 Other | | 0.009976 | | | 0.16 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: 173341 ave 173341 max 173341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173341 Ave neighs/atom = 86.6705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.499762456375, Press = -0.0687460877927083 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 278.04662 -16107.633 0 -16035.788 -2538.6217 36186.316 42000 270.86849 -16109.02 0 -16039.03 1707.4257 36102.573 Loop time of 5.7354 on 1 procs for 1000 steps with 2000 atoms Performance: 15.064 ns/day, 1.593 hours/ns, 174.356 timesteps/s 77.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6079 | 5.6079 | 5.6079 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021047 | 0.021047 | 0.021047 | 0.0 | 0.37 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.096028 | 0.096028 | 0.096028 | 0.0 | 1.67 Other | | 0.01043 | | | 0.18 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: 173268 ave 173268 max 173268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173268 Ave neighs/atom = 86.634 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.44390517135, Press = 0.0535136673835136 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 270.86849 -16109.02 0 -16039.03 1707.4257 36102.573 43000 287.70825 -16109.557 0 -16035.216 400.06423 36134.983 Loop time of 5.36423 on 1 procs for 1000 steps with 2000 atoms Performance: 16.107 ns/day, 1.490 hours/ns, 186.420 timesteps/s 77.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.245 | 5.245 | 5.245 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035411 | 0.035411 | 0.035411 | 0.0 | 0.66 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.073444 | 0.073444 | 0.073444 | 0.0 | 1.37 Other | | 0.01039 | | | 0.19 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: 173321 ave 173321 max 173321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173321 Ave neighs/atom = 86.6605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.416037957174, Press = 1.86722548654187 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 287.70825 -16109.557 0 -16035.216 400.06423 36134.983 44000 267.44515 -16107.67 0 -16038.564 -86.859798 36139.304 Loop time of 6.5471 on 1 procs for 1000 steps with 2000 atoms Performance: 13.197 ns/day, 1.819 hours/ns, 152.739 timesteps/s 68.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4395 | 6.4395 | 6.4395 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021352 | 0.021352 | 0.021352 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.075834 | 0.075834 | 0.075834 | 0.0 | 1.16 Other | | 0.01042 | | | 0.16 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: 173234 ave 173234 max 173234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173234 Ave neighs/atom = 86.617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.451173644316, Press = 1.34694815827821 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 267.44515 -16107.67 0 -16038.564 -86.859798 36139.304 45000 273.65888 -16108.427 0 -16037.716 773.62163 36120.192 Loop time of 5.9212 on 1 procs for 1000 steps with 2000 atoms Performance: 14.592 ns/day, 1.645 hours/ns, 168.885 timesteps/s 70.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8068 | 5.8068 | 5.8068 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019783 | 0.019783 | 0.019783 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.084683 | 0.084683 | 0.084683 | 0.0 | 1.43 Other | | 0.009865 | | | 0.17 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: 173283 ave 173283 max 173283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173283 Ave neighs/atom = 86.6415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.464380591436, Press = -0.191398461626317 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 273.65888 -16108.427 0 -16037.716 773.62163 36120.192 46000 265.52954 -16111.28 0 -16042.67 59.211225 36132.005 Loop time of 5.06405 on 1 procs for 1000 steps with 2000 atoms Performance: 17.061 ns/day, 1.407 hours/ns, 197.470 timesteps/s 81.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9741 | 4.9741 | 4.9741 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019581 | 0.019581 | 0.019581 | 0.0 | 0.39 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.060587 | 0.060587 | 0.060587 | 0.0 | 1.20 Other | | 0.009795 | | | 0.19 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: 173314 ave 173314 max 173314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173314 Ave neighs/atom = 86.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.418441422264, Press = 1.21559591573393 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 265.52954 -16111.28 0 -16042.67 59.211225 36132.005 47000 270.89329 -16107.867 0 -16037.871 -490.23931 36147.053 Loop time of 6.37175 on 1 procs for 1000 steps with 2000 atoms Performance: 13.560 ns/day, 1.770 hours/ns, 156.943 timesteps/s 67.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2486 | 6.2486 | 6.2486 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020257 | 0.020257 | 0.020257 | 0.0 | 0.32 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.079742 | 0.079742 | 0.079742 | 0.0 | 1.25 Other | | 0.02315 | | | 0.36 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: 173263 ave 173263 max 173263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173263 Ave neighs/atom = 86.6315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.350389464587, Press = 0.480134041769788 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 270.89329 -16107.867 0 -16037.871 -490.23931 36147.053 48000 267.63559 -16109.96 0 -16040.805 3110.1971 36077.058 Loop time of 5.55814 on 1 procs for 1000 steps with 2000 atoms Performance: 15.545 ns/day, 1.544 hours/ns, 179.916 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 | 5.4262 | 5.4262 | 5.4262 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050622 | 0.050622 | 0.050622 | 0.0 | 0.91 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.071761 | 0.071761 | 0.071761 | 0.0 | 1.29 Other | | 0.009585 | | | 0.17 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: 173298 ave 173298 max 173298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173298 Ave neighs/atom = 86.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.338935166133, Press = 0.854743983987871 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 267.63559 -16109.96 0 -16040.805 3110.1971 36077.058 49000 271.2229 -16107.682 0 -16037.601 -1332.9916 36158.75 Loop time of 6.15834 on 1 procs for 1000 steps with 2000 atoms Performance: 14.030 ns/day, 1.711 hours/ns, 162.381 timesteps/s 67.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0512 | 6.0512 | 6.0512 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036524 | 0.036524 | 0.036524 | 0.0 | 0.59 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.060741 | 0.060741 | 0.060741 | 0.0 | 0.99 Other | | 0.009877 | | | 0.16 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: 173397 ave 173397 max 173397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173397 Ave neighs/atom = 86.6985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.28963942171, Press = 1.47984958769657 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 271.2229 -16107.682 0 -16037.601 -1332.9916 36158.75 50000 278.17944 -16109.454 0 -16037.574 -1250.6854 36159.526 Loop time of 6.68056 on 1 procs for 1000 steps with 2000 atoms Performance: 12.933 ns/day, 1.856 hours/ns, 149.688 timesteps/s 63.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5327 | 6.5327 | 6.5327 | 0.0 | 97..0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018475 | 0.018475 | 0.018475 | 0.0 | 0.35 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.079889 | 0.079889 | 0.079889 | 0.0 | 1.51 Other | | 0.02128 | | | 0.40 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: 173740 ave 173740 max 173740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173740 Ave neighs/atom = 86.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.889784971298, Press = -0.195501124053175 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 337.20603 -16091.117 0 -16003.986 -205.68618 36169.925 51000 335.32445 -16093.258 0 -16006.613 -157.27289 36165.748 Loop time of 5.60308 on 1 procs for 1000 steps with 2000 atoms Performance: 15.420 ns/day, 1.556 hours/ns, 178.473 timesteps/s 74.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5028 | 5.5028 | 5.5028 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030134 | 0.030134 | 0.030134 | 0.0 | 0.54 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.060758 | 0.060758 | 0.060758 | 0.0 | 1.08 Other | | 0.009333 | | | 0.17 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: 173694 ave 173694 max 173694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173694 Ave neighs/atom = 86.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.963445974481, Press = 1.6716532873238 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 335.32445 -16093.258 0 -16006.613 -157.27289 36165.748 52000 326.52661 -16090.056 0 -16005.684 603.6741 36157.918 Loop time of 4.41703 on 1 procs for 1000 steps with 2000 atoms Performance: 19.561 ns/day, 1.227 hours/ns, 226.397 timesteps/s 91.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3286 | 4.3286 | 4.3286 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018511 | 0.018511 | 0.018511 | 0.0 | 0.42 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.060812 | 0.060812 | 0.060812 | 0.0 | 1.38 Other | | 0.009072 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411 ave 5411 max 5411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173690 ave 173690 max 173690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173690 Ave neighs/atom = 86.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.990943689917, Press = 0.455897103227416 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 326.52661 -16090.056 0 -16005.684 603.6741 36157.918 53000 338.73047 -16091.428 0 -16003.903 -1952.8177 36203.791 Loop time of 6.6301 on 1 procs for 1000 steps with 2000 atoms Performance: 13.031 ns/day, 1.842 hours/ns, 150.827 timesteps/s 66.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5226 | 6.5226 | 6.5226 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032352 | 0.032352 | 0.032352 | 0.0 | 0.49 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.065296 | 0.065296 | 0.065296 | 0.0 | 0.98 Other | | 0.009872 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5415 ave 5415 max 5415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173627 ave 173627 max 173627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173627 Ave neighs/atom = 86.8135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.048475868058, Press = 1.17485043522188 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 338.73047 -16091.428 0 -16003.903 -1952.8177 36203.791 54000 321.43486 -16091.615 0 -16008.559 3612.9384 36093.838 Loop time of 6.42259 on 1 procs for 1000 steps with 2000 atoms Performance: 13.453 ns/day, 1.784 hours/ns, 155.700 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 | 6.2817 | 6.2817 | 6.2817 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043025 | 0.043025 | 0.043025 | 0.0 | 0.67 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.072423 | 0.072423 | 0.072423 | 0.0 | 1.13 Other | | 0.02545 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5399 ave 5399 max 5399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173625 ave 173625 max 173625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173625 Ave neighs/atom = 86.8125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.057475637523, Press = 0.490590111367687 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 321.43486 -16091.615 0 -16008.559 3612.9384 36093.838 55000 342.77051 -16091.485 0 -16002.916 -2515.7673 36211.818 Loop time of 5.49913 on 1 procs for 1000 steps with 2000 atoms Performance: 15.712 ns/day, 1.528 hours/ns, 181.847 timesteps/s 78.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3764 | 5.3764 | 5.3764 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019596 | 0.019596 | 0.019596 | 0.0 | 0.36 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.079314 | 0.079314 | 0.079314 | 0.0 | 1.44 Other | | 0.02373 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422 ave 5422 max 5422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173761 ave 173761 max 173761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173761 Ave neighs/atom = 86.8805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.084391567602, Press = 1.00773130559934 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 342.77051 -16091.485 0 -16002.916 -2515.7673 36211.818 56000 329.74676 -16093.054 0 -16007.851 1832.1191 36128.464 Loop time of 5.78309 on 1 procs for 1000 steps with 2000 atoms Performance: 14.940 ns/day, 1.606 hours/ns, 172.918 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 | 5.6531 | 5.6531 | 5.6531 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019778 | 0.019778 | 0.019778 | 0.0 | 0.34 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.091014 | 0.091014 | 0.091014 | 0.0 | 1.57 Other | | 0.01914 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5406 ave 5406 max 5406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173556 ave 173556 max 173556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173556 Ave neighs/atom = 86.778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.0975934456, Press = 1.11397951091767 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 329.74676 -16093.054 0 -16007.851 1832.1191 36128.464 57000 329.37147 -16092.601 0 -16007.495 -1164.4331 36183.02 Loop time of 6.9557 on 1 procs for 1000 steps with 2000 atoms Performance: 12.421 ns/day, 1.932 hours/ns, 143.767 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 | 6.7459 | 6.7459 | 6.7459 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050577 | 0.050577 | 0.050577 | 0.0 | 0.73 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11641 | 0.11641 | 0.11641 | 0.0 | 1.67 Other | | 0.04282 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5408 ave 5408 max 5408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173759 ave 173759 max 173759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173759 Ave neighs/atom = 86.8795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.109664339195, Press = 0.292225299674547 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 329.37147 -16092.601 0 -16007.495 -1164.4331 36183.02 58000 338.18179 -16091.696 0 -16004.313 571.3643 36160.074 Loop time of 6.06492 on 1 procs for 1000 steps with 2000 atoms Performance: 14.246 ns/day, 1.685 hours/ns, 164.883 timesteps/s 75.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9079 | 5.9079 | 5.9079 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020573 | 0.020573 | 0.020573 | 0.0 | 0.34 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11081 | 0.11081 | 0.11081 | 0.0 | 1.83 Other | | 0.02558 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5418 ave 5418 max 5418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173678 ave 173678 max 173678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173678 Ave neighs/atom = 86.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.099814480521, Press = 1.16770332042091 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 338.18179 -16091.696 0 -16004.313 571.3643 36160.074 59000 332.28342 -16093.941 0 -16008.081 -2118.2239 36203.87 Loop time of 6.09193 on 1 procs for 1000 steps with 2000 atoms Performance: 14.183 ns/day, 1.692 hours/ns, 164.152 timesteps/s 68.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9736 | 5.9736 | 5.9736 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018716 | 0.018716 | 0.018716 | 0.0 | 0.31 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.090308 | 0.090308 | 0.090308 | 0.0 | 1.48 Other | | 0.009304 | | | 0.15 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: 173775 ave 173775 max 173775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173775 Ave neighs/atom = 86.8875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.095748707287, Press = -0.881801112762683 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 332.28342 -16093.941 0 -16008.081 -2118.2239 36203.87 60000 331.58772 -16092.284 0 -16006.605 1509.1503 36132.342 Loop time of 5.24489 on 1 procs for 1000 steps with 2000 atoms Performance: 16.473 ns/day, 1.457 hours/ns, 190.662 timesteps/s 84.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1167 | 5.1167 | 5.1167 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019985 | 0.019985 | 0.019985 | 0.0 | 0.38 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.098402 | 0.098402 | 0.098402 | 0.0 | 1.88 Other | | 0.009799 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5408 ave 5408 max 5408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173604 ave 173604 max 173604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173604 Ave neighs/atom = 86.802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.102574141488, Press = 2.22897246536757 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 331.58772 -16092.284 0 -16006.605 1509.1503 36132.342 61000 336.43518 -16093.544 0 -16006.612 -1117.3454 36189.001 Loop time of 6.74951 on 1 procs for 1000 steps with 2000 atoms Performance: 12.801 ns/day, 1.875 hours/ns, 148.159 timesteps/s 65.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6029 | 6.6029 | 6.6029 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035127 | 0.035127 | 0.035127 | 0.0 | 0.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.089455 | 0.089455 | 0.089455 | 0.0 | 1.33 Other | | 0.02201 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421 ave 5421 max 5421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173782 ave 173782 max 173782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173782 Ave neighs/atom = 86.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.128467754913, Press = 0.231728478845389 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 336.43518 -16093.544 0 -16006.612 -1117.3454 36189.001 62000 338.83053 -16094.128 0 -16006.577 250.01059 36158.831 Loop time of 4.73784 on 1 procs for 1000 steps with 2000 atoms Performance: 18.236 ns/day, 1.316 hours/ns, 211.067 timesteps/s 86.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6506 | 4.6506 | 4.6506 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018523 | 0.018523 | 0.018523 | 0.0 | 0.39 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.059431 | 0.059431 | 0.059431 | 0.0 | 1.25 Other | | 0.009253 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5418 ave 5418 max 5418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173591 ave 173591 max 173591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173591 Ave neighs/atom = 86.7955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.112989262378, Press = 1.11090364558453 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 338.83053 -16094.128 0 -16006.577 250.01059 36158.831 63000 332.59906 -16094.655 0 -16008.715 -1858.3565 36197.059 Loop time of 5.32796 on 1 procs for 1000 steps with 2000 atoms Performance: 16.216 ns/day, 1.480 hours/ns, 187.689 timesteps/s 77.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2233 | 5.2233 | 5.2233 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01863 | 0.01863 | 0.01863 | 0.0 | 0.35 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.060939 | 0.060939 | 0.060939 | 0.0 | 1.14 Other | | 0.0251 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5418 ave 5418 max 5418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173690 ave 173690 max 173690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173690 Ave neighs/atom = 86.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.067370352047, Press = 0.906939869163553 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 332.59906 -16094.655 0 -16008.715 -1858.3565 36197.059 64000 336.57504 -16094.844 0 -16007.876 3625.4708 36097.393 Loop time of 5.36853 on 1 procs for 1000 steps with 2000 atoms Performance: 16.094 ns/day, 1.491 hours/ns, 186.271 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 | 5.2633 | 5.2633 | 5.2633 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02006 | 0.02006 | 0.02006 | 0.0 | 0.37 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.07537 | 0.07537 | 0.07537 | 0.0 | 1.40 Other | | 0.009818 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5413 ave 5413 max 5413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173579 ave 173579 max 173579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173579 Ave neighs/atom = 86.7895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.085445122725, Press = 1.78853394222502 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 336.57504 -16094.844 0 -16007.876 3625.4708 36097.393 65000 339.92411 -16092.738 0 -16004.905 -3208.9109 36231.141 Loop time of 4.67566 on 1 procs for 1000 steps with 2000 atoms Performance: 18.479 ns/day, 1.299 hours/ns, 213.874 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 | 4.5667 | 4.5667 | 4.5667 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031209 | 0.031209 | 0.031209 | 0.0 | 0.67 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.067641 | 0.067641 | 0.067641 | 0.0 | 1.45 Other | | 0.01011 | | | 0.22 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: 173757 ave 173757 max 173757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173757 Ave neighs/atom = 86.8785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.047243134493, Press = 0.316291288708545 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 339.92411 -16092.738 0 -16004.905 -3208.9109 36231.141 66000 325.1449 -16093.684 0 -16009.67 873.53367 36146.077 Loop time of 4.87626 on 1 procs for 1000 steps with 2000 atoms Performance: 17.718 ns/day, 1.355 hours/ns, 205.075 timesteps/s 90.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7761 | 4.7761 | 4.7761 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020258 | 0.020258 | 0.020258 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.070114 | 0.070114 | 0.070114 | 0.0 | 1.44 Other | | 0.009813 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5403 ave 5403 max 5403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173494 ave 173494 max 173494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173494 Ave neighs/atom = 86.747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.017755336957, Press = 1.46946490518649 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 325.1449 -16093.684 0 -16009.67 873.53367 36146.077 67000 332.50085 -16090.871 0 -16004.956 -1866.7097 36205.064 Loop time of 3.89009 on 1 procs for 1000 steps with 2000 atoms Performance: 22.210 ns/day, 1.081 hours/ns, 257.063 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 | 3.8068 | 3.8068 | 3.8068 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017655 | 0.017655 | 0.017655 | 0.0 | 0.45 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.05669 | 0.05669 | 0.05669 | 0.0 | 1.46 Other | | 0.008955 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412 ave 5412 max 5412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173548 ave 173548 max 173548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173548 Ave neighs/atom = 86.774 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.979110762261, Press = 0.865343690210357 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 332.50085 -16090.871 0 -16004.956 -1866.7097 36205.064 68000 328.72268 -16094.461 0 -16009.522 1595.343 36133.907 Loop time of 3.89209 on 1 procs for 1000 steps with 2000 atoms Performance: 22.199 ns/day, 1.081 hours/ns, 256.931 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 | 3.8087 | 3.8087 | 3.8087 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017784 | 0.017784 | 0.017784 | 0.0 | 0.46 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.056663 | 0.056663 | 0.056663 | 0.0 | 1.46 Other | | 0.008924 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411 ave 5411 max 5411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173545 ave 173545 max 173545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173545 Ave neighs/atom = 86.7725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.97274990723, Press = 1.35659505452585 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 328.72268 -16094.461 0 -16009.522 1595.343 36133.907 69000 331.69251 -16091.981 0 -16006.275 -2491.0685 36214.274 Loop time of 3.9419 on 1 procs for 1000 steps with 2000 atoms Performance: 21.918 ns/day, 1.095 hours/ns, 253.685 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 | 3.8581 | 3.8581 | 3.8581 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017693 | 0.017693 | 0.017693 | 0.0 | 0.45 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.057185 | 0.057185 | 0.057185 | 0.0 | 1.45 Other | | 0.008888 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173638 ave 173638 max 173638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173638 Ave neighs/atom = 86.819 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.978204735126, Press = 0.417646068343219 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 331.69251 -16091.981 0 -16006.275 -2491.0685 36214.274 70000 323.79628 -16091.592 0 -16007.926 2684.2256 36114.806 Loop time of 4.05065 on 1 procs for 1000 steps with 2000 atoms Performance: 21.330 ns/day, 1.125 hours/ns, 246.874 timesteps/s 96.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9647 | 3.9647 | 3.9647 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018336 | 0.018336 | 0.018336 | 0.0 | 0.45 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.05839 | 0.05839 | 0.05839 | 0.0 | 1.44 Other | | 0.00924 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5407 ave 5407 max 5407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173646 ave 173646 max 173646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173646 Ave neighs/atom = 86.823 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.988387866877, Press = 1.05228683185369 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 323.79628 -16091.592 0 -16007.926 2684.2256 36114.806 71000 326.11722 -16091.454 0 -16007.188 -2480.4561 36221.262 Loop time of 3.91315 on 1 procs for 1000 steps with 2000 atoms Performance: 22.079 ns/day, 1.087 hours/ns, 255.549 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 | 3.829 | 3.829 | 3.829 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017963 | 0.017963 | 0.017963 | 0.0 | 0.46 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.05715 | 0.05715 | 0.05715 | 0.0 | 1.46 Other | | 0.008995 | | | 0.23 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: 173856 ave 173856 max 173856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173856 Ave neighs/atom = 86.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.003257287483, Press = 0.214981415217275 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 326.11722 -16091.454 0 -16007.188 -2480.4561 36221.262 72000 335.66104 -16092.793 0 -16006.061 1957.6519 36129.691 Loop time of 4.03864 on 1 procs for 1000 steps with 2000 atoms Performance: 21.393 ns/day, 1.122 hours/ns, 247.608 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 | 3.9516 | 3.9516 | 3.9516 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018597 | 0.018597 | 0.018597 | 0.0 | 0.46 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.05912 | 0.05912 | 0.05912 | 0.0 | 1.46 Other | | 0.009306 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5406 ave 5406 max 5406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173570 ave 173570 max 173570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173570 Ave neighs/atom = 86.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.014952594257, Press = 1.82325109242487 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 335.66104 -16092.793 0 -16006.061 1957.6519 36129.691 73000 334.36189 -16094.895 0 -16008.499 -77.612589 36167.598 Loop time of 3.86013 on 1 procs for 1000 steps with 2000 atoms Performance: 22.383 ns/day, 1.072 hours/ns, 259.059 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 | 3.7783 | 3.7783 | 3.7783 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017369 | 0.017369 | 0.017369 | 0.0 | 0.45 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.05571 | 0.05571 | 0.05571 | 0.0 | 1.44 Other | | 0.008773 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5410 ave 5410 max 5410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173722 ave 173722 max 173722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173722 Ave neighs/atom = 86.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.005142161162, Press = 0.492627486303505 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 334.36189 -16094.895 0 -16008.499 -77.612589 36167.598 74000 325.43548 -16091.438 0 -16007.348 -680.72495 36183.786 Loop time of 3.9192 on 1 procs for 1000 steps with 2000 atoms Performance: 22.045 ns/day, 1.089 hours/ns, 255.154 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 | 3.8347 | 3.8347 | 3.8347 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017744 | 0.017744 | 0.017744 | 0.0 | 0.45 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.057854 | 0.057854 | 0.057854 | 0.0 | 1.48 Other | | 0.008871 | | | 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: 173573 ave 173573 max 173573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173573 Ave neighs/atom = 86.7865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.018426183654, Press = 0.987558642126929 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 325.43548 -16091.438 0 -16007.348 -680.72495 36183.786 75000 333.98955 -16090.571 0 -16004.271 1394.8366 36143.715 Loop time of 4.0394 on 1 procs for 1000 steps with 2000 atoms Performance: 21.389 ns/day, 1.122 hours/ns, 247.562 timesteps/s 98.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9398 | 3.9398 | 3.9398 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01802 | 0.01802 | 0.01802 | 0.0 | 0.45 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.058364 | 0.058364 | 0.058364 | 0.0 | 1.44 Other | | 0.02325 | | | 0.58 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173701 ave 173701 max 173701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173701 Ave neighs/atom = 86.8505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.053998845779, Press = 1.11656730425992 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 333.98955 -16090.571 0 -16004.271 1394.8366 36143.715 76000 333.31202 -16092.48 0 -16006.356 -1529.5724 36198.296 Loop time of 3.96552 on 1 procs for 1000 steps with 2000 atoms Performance: 21.788 ns/day, 1.102 hours/ns, 252.174 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 | 3.8811 | 3.8811 | 3.8811 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018574 | 0.018574 | 0.018574 | 0.0 | 0.47 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.05687 | 0.05687 | 0.05687 | 0.0 | 1.43 Other | | 0.008985 | | | 0.23 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: 173771 ave 173771 max 173771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173771 Ave neighs/atom = 86.8855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.031677441969, Press = 0.324338128997523 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 333.31202 -16092.48 0 -16006.356 -1529.5724 36198.296 77000 337.6064 -16093.521 0 -16006.287 1270.1325 36141.987 Loop time of 4.01964 on 1 procs for 1000 steps with 2000 atoms Performance: 21.494 ns/day, 1.117 hours/ns, 248.779 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 | 3.9354 | 3.9354 | 3.9354 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01806 | 0.01806 | 0.01806 | 0.0 | 0.45 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.057219 | 0.057219 | 0.057219 | 0.0 | 1.42 Other | | 0.008909 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5407 ave 5407 max 5407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173592 ave 173592 max 173592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173592 Ave neighs/atom = 86.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.009444751104, Press = 1.17095810328095 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 337.6064 -16093.521 0 -16006.287 1270.1325 36141.987 78000 339.31972 -16093.549 0 -16005.872 -2712.8147 36221.011 Loop time of 3.97509 on 1 procs for 1000 steps with 2000 atoms Performance: 21.735 ns/day, 1.104 hours/ns, 251.567 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 | 3.891 | 3.891 | 3.891 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018091 | 0.018091 | 0.018091 | 0.0 | 0.46 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.056992 | 0.056992 | 0.056992 | 0.0 | 1.43 Other | | 0.00895 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5414 ave 5414 max 5414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173593 ave 173593 max 173593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173593 Ave neighs/atom = 86.7965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.97643273778, Press = 0.271638189524142 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 339.31972 -16093.549 0 -16005.872 -2712.8147 36221.011 79000 332.16688 -16094.152 0 -16008.323 978.34692 36145.999 Loop time of 4.05197 on 1 procs for 1000 steps with 2000 atoms Performance: 21.323 ns/day, 1.126 hours/ns, 246.794 timesteps/s 98.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9669 | 3.9669 | 3.9669 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018519 | 0.018519 | 0.018519 | 0.0 | 0.46 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.057617 | 0.057617 | 0.057617 | 0.0 | 1.42 Other | | 0.008922 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5405 ave 5405 max 5405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173530 ave 173530 max 173530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173530 Ave neighs/atom = 86.765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.990412650416, Press = 1.23950040180646 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 332.16688 -16094.152 0 -16008.323 978.34692 36145.999 80000 343.1691 -16094.445 0 -16005.773 -1569.4963 36199.736 Loop time of 3.94233 on 1 procs for 1000 steps with 2000 atoms Performance: 21.916 ns/day, 1.095 hours/ns, 253.657 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 | 3.8592 | 3.8592 | 3.8592 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017502 | 0.017502 | 0.017502 | 0.0 | 0.44 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.056781 | 0.056781 | 0.056781 | 0.0 | 1.44 Other | | 0.008869 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5398 ave 5398 max 5398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173660 ave 173660 max 173660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173660 Ave neighs/atom = 86.83 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.022568613359, Press = 0.533546259057541 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 343.1691 -16094.445 0 -16005.773 -1569.4963 36199.736 81000 339.56169 -16096.338 0 -16008.599 2329.3467 36115.203 Loop time of 4.14553 on 1 procs for 1000 steps with 2000 atoms Performance: 20.842 ns/day, 1.152 hours/ns, 241.224 timesteps/s 96.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0601 | 4.0601 | 4.0601 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017994 | 0.017994 | 0.017994 | 0.0 | 0.43 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.058334 | 0.058334 | 0.058334 | 0.0 | 1.41 Other | | 0.009097 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5394 ave 5394 max 5394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173532 ave 173532 max 173532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173532 Ave neighs/atom = 86.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.030180542799, Press = 1.5056592778454 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 339.56169 -16096.338 0 -16008.599 2329.3467 36115.203 82000 326.98342 -16090.34 0 -16005.85 -2846.1573 36221.432 Loop time of 4.9043 on 1 procs for 1000 steps with 2000 atoms Performance: 17.617 ns/day, 1.362 hours/ns, 203.903 timesteps/s 88.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8105 | 4.8105 | 4.8105 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019863 | 0.019863 | 0.019863 | 0.0 | 0.41 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.064652 | 0.064652 | 0.064652 | 0.0 | 1.32 Other | | 0.009297 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5400 ave 5400 max 5400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173700 ave 173700 max 173700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173700 Ave neighs/atom = 86.85 Neighbor list builds = 0 Dangerous builds = 0 36164.9279920328 ALL DONE Total wall time: 0:09:34