LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 2.66553 2.66553 2.66553 Created orthogonal box = (0 0 0) to (26.6553 26.6553 26.6553) 1 by 1 by 1 MPI processor grid Created 1000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.9781 ghost atom cutoff = 11.9781 binsize = 5.98904, bins = 5 5 5 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) = 4.176 | 4.176 | 4.176 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -10401.255 0 -10363.4 2135.0958 18938.724 1000 428.92983 -14150.42 0 -14095.032 1108.2143 15413.766 Loop time of 4.99358 on 1 procs for 1000 steps with 1000 atoms Performance: 17.302 ns/day, 1.387 hours/ns, 200.257 timesteps/s 67.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8025 | 4.8025 | 4.8025 | 0.0 | 96.17 Neigh | 0.1051 | 0.1051 | 0.1051 | 0.0 | 2.10 Comm | 0.033219 | 0.033219 | 0.033219 | 0.0 | 0.67 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.045691 | 0.045691 | 0.045691 | 0.0 | 0.91 Other | | 0.00707 | | | 0.14 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6468 ave 6468 max 6468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340174 ave 340174 max 340174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340174 Ave neighs/atom = 340.174 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.565 | 4.565 | 4.565 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 428.92983 -14150.42 0 -14095.032 1108.2143 15413.766 2000 316.05539 -14352.397 0 -14311.584 627.21198 15257.328 Loop time of 5.7803 on 1 procs for 1000 steps with 1000 atoms Performance: 14.947 ns/day, 1.606 hours/ns, 173.001 timesteps/s 61.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6084 | 5.6084 | 5.6084 | 0.0 | 97.03 Neigh | 0.049466 | 0.049466 | 0.049466 | 0.0 | 0.86 Comm | 0.037354 | 0.037354 | 0.037354 | 0.0 | 0.65 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.061523 | 0.061523 | 0.061523 | 0.0 | 1.06 Other | | 0.02357 | | | 0.41 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6590 ave 6590 max 6590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345056 ave 345056 max 345056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345056 Ave neighs/atom = 345.056 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 316.05539 -14352.397 0 -14311.584 627.21198 15257.328 3000 266.64236 -14414.875 0 -14380.443 2352.5813 15206.597 Loop time of 5.98791 on 1 procs for 1000 steps with 1000 atoms Performance: 14.429 ns/day, 1.663 hours/ns, 167.003 timesteps/s 62.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8522 | 5.8522 | 5.8522 | 0.0 | 97.73 Neigh | 0.042126 | 0.042126 | 0.042126 | 0.0 | 0.70 Comm | 0.02225 | 0.02225 | 0.02225 | 0.0 | 0.37 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.047718 | 0.047718 | 0.047718 | 0.0 | 0.80 Other | | 0.0236 | | | 0.39 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6602 ave 6602 max 6602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 346638 ave 346638 max 346638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346638 Ave neighs/atom = 346.638 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 266.64236 -14414.875 0 -14380.443 2352.5813 15206.597 4000 267.33314 -14439.615 0 -14405.094 -1350.4752 15191.36 Loop time of 5.99335 on 1 procs for 1000 steps with 1000 atoms Performance: 14.416 ns/day, 1.665 hours/ns, 166.852 timesteps/s 60.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8967 | 5.8967 | 5.8967 | 0.0 | 98.39 Neigh | 0.027399 | 0.027399 | 0.027399 | 0.0 | 0.46 Comm | 0.021949 | 0.021949 | 0.021949 | 0.0 | 0.37 Output | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.00 Modify | 0.035021 | 0.035021 | 0.035021 | 0.0 | 0.58 Other | | 0.01223 | | | 0.20 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6610 ave 6610 max 6610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 347861 ave 347861 max 347861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347861 Ave neighs/atom = 347.861 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 267.33314 -14439.615 0 -14405.094 -1350.4752 15191.36 5000 306.02738 -14441.586 0 -14402.068 -6759.7604 15197.611 Loop time of 5.58456 on 1 procs for 1000 steps with 1000 atoms Performance: 15.471 ns/day, 1.551 hours/ns, 179.065 timesteps/s 67.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4991 | 5.4991 | 5.4991 | 0.0 | 98.47 Neigh | 0.0066462 | 0.0066462 | 0.0066462 | 0.0 | 0.12 Comm | 0.038461 | 0.038461 | 0.038461 | 0.0 | 0.69 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.032684 | 0.032684 | 0.032684 | 0.0 | 0.59 Other | | 0.007654 | | | 0.14 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6614 ave 6614 max 6614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 347939 ave 347939 max 347939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347939 Ave neighs/atom = 347.939 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 301.574972970247, Press = 130.612262930086 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 306.02738 -14441.586 0 -14402.068 -6759.7604 15197.611 6000 288.59981 -14453.423 0 -14416.156 2549.7098 15179.044 Loop time of 5.69776 on 1 procs for 1000 steps with 1000 atoms Performance: 15.164 ns/day, 1.583 hours/ns, 175.508 timesteps/s 72.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5567 | 5.5567 | 5.5567 | 0.0 | 97.53 Neigh | 0.0098159 | 0.0098159 | 0.0098159 | 0.0 | 0.17 Comm | 0.04091 | 0.04091 | 0.04091 | 0.0 | 0.72 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.082483 | 0.082483 | 0.082483 | 0.0 | 1.45 Other | | 0.007775 | | | 0.14 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6614 ave 6614 max 6614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 347836 ave 347836 max 347836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347836 Ave neighs/atom = 347.836 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.360429337625, Press = 103.753451487149 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 288.59981 -14453.423 0 -14416.156 2549.7098 15179.044 7000 292.30687 -14469.039 0 -14431.294 10801.845 15158.313 Loop time of 8.1217 on 1 procs for 1000 steps with 1000 atoms Performance: 10.638 ns/day, 2.256 hours/ns, 123.127 timesteps/s 51.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.948 | 7.948 | 7.948 | 0.0 | 97.86 Neigh | 0.040896 | 0.040896 | 0.040896 | 0.0 | 0.50 Comm | 0.041531 | 0.041531 | 0.041531 | 0.0 | 0.51 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.083514 | 0.083514 | 0.083514 | 0.0 | 1.03 Other | | 0.007702 | | | 0.09 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6614 ave 6614 max 6614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348437 ave 348437 max 348437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348437 Ave neighs/atom = 348.437 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 295.148213133088, Press = 52.0281656559286 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 292.30687 -14469.039 0 -14431.294 10801.845 15158.313 8000 319.43314 -14471.021 0 -14429.773 2507.8454 15163.738 Loop time of 5.41712 on 1 procs for 1000 steps with 1000 atoms Performance: 15.949 ns/day, 1.505 hours/ns, 184.600 timesteps/s 70.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2913 | 5.2913 | 5.2913 | 0.0 | 97.68 Neigh | 0.033559 | 0.033559 | 0.033559 | 0.0 | 0.62 Comm | 0.02983 | 0.02983 | 0.02983 | 0.0 | 0.55 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.054787 | 0.054787 | 0.054787 | 0.0 | 1.01 Other | | 0.007609 | | | 0.14 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6588 ave 6588 max 6588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348199 ave 348199 max 348199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348199 Ave neighs/atom = 348.199 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.043488543926, Press = -1.77403385102766 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 319.43314 -14471.021 0 -14429.773 2507.8454 15163.738 9000 281.19207 -14478.632 0 -14442.321 -2315.4898 15164.984 Loop time of 7.29371 on 1 procs for 1000 steps with 1000 atoms Performance: 11.846 ns/day, 2.026 hours/ns, 137.105 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1696 | 7.1696 | 7.1696 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042431 | 0.042431 | 0.042431 | 0.0 | 0.58 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.074139 | 0.074139 | 0.074139 | 0.0 | 1.02 Other | | 0.007569 | | | 0.10 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6610 ave 6610 max 6610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348541 ave 348541 max 348541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348541 Ave neighs/atom = 348.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.747228694259, Press = 0.775306341739636 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 281.19207 -14478.632 0 -14442.321 -2315.4898 15164.984 10000 313.43334 -14471.928 0 -14431.454 -3798.1781 15172.173 Loop time of 5.93077 on 1 procs for 1000 steps with 1000 atoms Performance: 14.568 ns/day, 1.647 hours/ns, 168.612 timesteps/s 63.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8166 | 5.8166 | 5.8166 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040173 | 0.040173 | 0.040173 | 0.0 | 0.68 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.054831 | 0.054831 | 0.054831 | 0.0 | 0.92 Other | | 0.01913 | | | 0.32 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6604 ave 6604 max 6604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348374 ave 348374 max 348374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348374 Ave neighs/atom = 348.374 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.429991664702, Press = -0.2651941823507 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 313.43334 -14471.928 0 -14431.454 -3798.1781 15172.173 11000 273.34466 -14476.832 0 -14441.535 -1875.5608 15165.611 Loop time of 6.43269 on 1 procs for 1000 steps with 1000 atoms Performance: 13.431 ns/day, 1.787 hours/ns, 155.456 timesteps/s 56.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3394 | 6.3394 | 6.3394 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037254 | 0.037254 | 0.037254 | 0.0 | 0.58 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.048426 | 0.048426 | 0.048426 | 0.0 | 0.75 Other | | 0.00755 | | | 0.12 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6604 ave 6604 max 6604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348254 ave 348254 max 348254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348254 Ave neighs/atom = 348.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.382887280641, Press = 12.336476771812 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 273.34466 -14476.832 0 -14441.535 -1875.5608 15165.611 12000 304.69002 -14472.551 0 -14433.206 6441.6045 15159.627 Loop time of 6.2512 on 1 procs for 1000 steps with 1000 atoms Performance: 13.821 ns/day, 1.736 hours/ns, 159.969 timesteps/s 56.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0914 | 6.0914 | 6.0914 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045272 | 0.045272 | 0.045272 | 0.0 | 0.72 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.10378 | 0.10378 | 0.10378 | 0.0 | 1.66 Other | | 0.01077 | | | 0.17 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6592 ave 6592 max 6592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348393 ave 348393 max 348393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348393 Ave neighs/atom = 348.393 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.50186079422, Press = 9.42644975641839 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 304.69002 -14472.551 0 -14433.206 6441.6045 15159.627 13000 281.42566 -14475.361 0 -14439.02 3603.8316 15160.449 Loop time of 5.70154 on 1 procs for 1000 steps with 1000 atoms Performance: 15.154 ns/day, 1.584 hours/ns, 175.391 timesteps/s 66.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6011 | 5.6011 | 5.6011 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026183 | 0.026183 | 0.026183 | 0.0 | 0.46 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.066467 | 0.066467 | 0.066467 | 0.0 | 1.17 Other | | 0.007775 | | | 0.14 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6600 ave 6600 max 6600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348439 ave 348439 max 348439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348439 Ave neighs/atom = 348.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.190259232357, Press = 1.78691881557001 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 281.42566 -14475.361 0 -14439.02 3603.8316 15160.449 14000 302.11252 -14475.477 0 -14436.465 5435.5112 15158.748 Loop time of 5.23224 on 1 procs for 1000 steps with 1000 atoms Performance: 16.513 ns/day, 1.453 hours/ns, 191.123 timesteps/s 69.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1546 | 5.1546 | 5.1546 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037498 | 0.037498 | 0.037498 | 0.0 | 0.72 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.032595 | 0.032595 | 0.032595 | 0.0 | 0.62 Other | | 0.007493 | | | 0.14 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6618 ave 6618 max 6618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348456 ave 348456 max 348456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348456 Ave neighs/atom = 348.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.434110214029, Press = -0.616569740759111 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 302.11252 -14475.477 0 -14436.465 5435.5112 15158.748 15000 289.14521 -14472.968 0 -14435.631 -9373.6202 15178.568 Loop time of 5.38355 on 1 procs for 1000 steps with 1000 atoms Performance: 16.049 ns/day, 1.495 hours/ns, 185.751 timesteps/s 66.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2693 | 5.2693 | 5.2693 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041058 | 0.041058 | 0.041058 | 0.0 | 0.76 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.061078 | 0.061078 | 0.061078 | 0.0 | 1.13 Other | | 0.01205 | | | 0.22 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6586 ave 6586 max 6586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348453 ave 348453 max 348453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348453 Ave neighs/atom = 348.453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.215047289361, Press = -6.10628836924413 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 289.14521 -14472.968 0 -14435.631 -9373.6202 15178.568 16000 289.92406 -14476.281 0 -14438.843 -6565.5351 15171.758 Loop time of 4.78942 on 1 procs for 1000 steps with 1000 atoms Performance: 18.040 ns/day, 1.330 hours/ns, 208.794 timesteps/s 80.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7071 | 4.7071 | 4.7071 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039266 | 0.039266 | 0.039266 | 0.0 | 0.82 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.035326 | 0.035326 | 0.035326 | 0.0 | 0.74 Other | | 0.007717 | | | 0.16 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6592 ave 6592 max 6592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348109 ave 348109 max 348109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348109 Ave neighs/atom = 348.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.354132214906, Press = 7.57428523066823 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 289.92406 -14476.281 0 -14438.843 -6565.5351 15171.758 17000 304.73474 -14473.531 0 -14434.18 35.407758 15166.307 Loop time of 5.016051 on 1 procs for 1000 steps with 1000 atoms Performance: 14.875 ns/day, 1.613 hours/ns, 172.164 timesteps/s 64.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7129 | 5.7129 | 5.7129 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038778 | 0.038778 | 0.038778 | 0.0 | 0.67 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.049119 | 0.049119 | 0.049119 | 0.0 | 0.85 Other | | 0.007577 | | | 0.13 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6588 ave 6588 max 6588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348341 ave 348341 max 348341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348341 Ave neighs/atom = 348.341 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.912347288774, Press = -4.19704666168016 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 288.67725 -14477.172 0 -14439.895 5037.8561 15156.611 18000 266.09943 -14479.995 0 -14445.633 896.86679 15158.431 Loop time of 6.25287 on 1 procs for 1000 steps with 1000 atoms Performance: 13.818 ns/day, 1.737 hours/ns, 159.927 timesteps/s 58.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1151 | 6.1151 | 6.1151 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049954 | 0.049954 | 0.049954 | 0.0 | 0.80 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.064231 | 0.064231 | 0.064231 | 0.0 | 1.03 Other | | 0.02362 | | | 0.38 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6598 ave 6598 max 6598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348592 ave 348592 max 348592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348592 Ave neighs/atom = 348.592 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.846843467022, Press = 7.81477912840144 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 266.09943 -14479.995 0 -14445.633 896.86679 15158.431 19000 280.12976 -14478.218 0 -14442.044 -2279.7916 15162.603 Loop time of 4.8226 on 1 procs for 1000 steps with 1000 atoms Performance: 17.916 ns/day, 1.340 hours/ns, 207.357 timesteps/s 74.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7247 | 4.7247 | 4.7247 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041682 | 0.041682 | 0.041682 | 0.0 | 0.86 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.033017 | 0.033017 | 0.033017 | 0.0 | 0.68 Other | | 0.02321 | | | 0.48 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6604 ave 6604 max 6604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348551 ave 348551 max 348551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348551 Ave neighs/atom = 348.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.984804755654, Press = -3.40614747554025 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 280.12976 -14478.218 0 -14442.044 -2279.7916 15162.603 20000 270.91334 -14478.622 0 -14443.639 1128.6697 15159.217 Loop time of 4.50305 on 1 procs for 1000 steps with 1000 atoms Performance: 19.187 ns/day, 1.251 hours/ns, 222.072 timesteps/s 82.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4386 | 4.4386 | 4.4386 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022183 | 0.022183 | 0.022183 | 0.0 | 0.49 Output | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.00 Modify | 0.034433 | 0.034433 | 0.034433 | 0.0 | 0.76 Other | | 0.007792 | | | 0.17 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6582 ave 6582 max 6582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348411 ave 348411 max 348411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348411 Ave neighs/atom = 348.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.873360166344, Press = 2.80529321537562 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 270.91334 -14478.622 0 -14443.639 1128.6697 15159.217 21000 272.29408 -14478.455 0 -14443.294 2666.4941 15157.183 Loop time of 4.90649 on 1 procs for 1000 steps with 1000 atoms Performance: 17.609 ns/day, 1.363 hours/ns, 203.812 timesteps/s 74.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8023 | 4.8023 | 4.8023 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029957 | 0.029957 | 0.029957 | 0.0 | 0.61 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.054187 | 0.054187 | 0.054187 | 0.0 | 1.10 Other | | 0.01999 | | | 0.41 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6596 ave 6596 max 6596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348522 ave 348522 max 348522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348522 Ave neighs/atom = 348.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.007373615735, Press = 1.21957176368027 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 272.29408 -14478.455 0 -14443.294 2666.4941 15157.183 22000 274.1849 -14477.877 0 -14442.471 4721.3834 15154.217 Loop time of 5.20586 on 1 procs for 1000 steps with 1000 atoms Performance: 16.597 ns/day, 1.446 hours/ns, 192.091 timesteps/s 70.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0995 | 5.0995 | 5.0995 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021709 | 0.021709 | 0.021709 | 0.0 | 0.42 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.072643 | 0.072643 | 0.072643 | 0.0 | 1.40 Other | | 0.01202 | | | 0.23 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6608 ave 6608 ma min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348916 ave 348916 max 348916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348916 Ave neighs/atom = 348.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.210812048549, Press = -0.532959235549506 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 305.07314 -14474.681 0 -14435.287 3441.6489 15161.396 23000 279.34779 -14475.24 0 -14439.168 -1897.8807 15167.643 Loop time of 5.79436 on 1 procs for 1000 steps with 1000 atoms Performance: 14.911 ns/day, 1.610 hours/ns, 172.582 timesteps/s 65.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.698 | 5.698 | 5.698 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022589 | 0.022589 | 0.022589 | 0.0 | 0.39 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.066452 | 0.066452 | 0.066452 | 0.0 | 1.15 Other | | 0.007303 | | | 0.13 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6592 ave 6592 max 6592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348470 ave 348470 max 348470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348470 Ave neighs/atom = 348.47 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.269390921146, Press = 2.09894110294184 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 279.34779 -14475.24 0 -14439.168 -1897.8807 15167.643 24000 305.99476 -14473.879 0 -14434.366 1001.4087 15164.632 Loop time of 4.52374 on 1 procs for 1000 steps with 1000 atoms Performance: 19.099 ns/day, 1.257 hours/ns, 221.056 timesteps/s 82.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4601 | 4.4601 | 4.4601 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022361 | 0.022361 | 0.022361 | 0.0 | 0.49 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.033929 | 0.033929 | 0.033929 | 0.0 | 0.75 Other | | 0.007366 | | | 0.16 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6604 ave 6604 max 6604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348354 ave 348354 max 348354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348354 Ave neighs/atom = 348.354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.222697520514, Press = 1.2567300453551 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 305.99476 -14473.879 0 -14434.366 1001.4087 15164.632 25000 284.44819 -14476.134 0 -14439.403 311.50336 15163.877 Loop time of 4.39564 on 1 procs for 1000 steps with 1000 atoms Performance: 19.656 ns/day, 1.221 hours/ns, 227.498 timesteps/s 87.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3048 | 4.3048 | 4.3048 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022835 | 0.022835 | 0.022835 | 0.0 | 0.52 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.060179 | 0.060179 | 0.060179 | 0.0 | 1.37 Other | | 0.007773 | | | 0.18 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6576 ave 6576 max 6576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348320 ave 348320 max 348320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348320 Ave neighs/atom = 348.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.219245005717, Press = 3.81502810133124 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 284.44819 -14476.134 0 -14439.403 311.50336 15163.877 26000 299.29029 -14473.701 0 -14435.054 7065.9945 15157.56 Loop time of 3.99727 on 1 procs for 1000 steps with 1000 atoms Performance: 21.615 ns/day, 1.110 hours/ns, 250.171 timesteps/s 95.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9316 | 3.9316 | 3.9316 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02299 | 0.02299 | 0.02299 | 0.0 | 0.58 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.035297 | 0.035297 | 0.035297 | 0.0 | 0.88 Other | | 0.00741 | | | 0.19 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6588 ave 6588 max 6588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348236 ave 348236 max 348236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348236 Ave neighs/atom = 348.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.237243968901, Press = 2.81916167158437 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 299.29029 -14473.701 0 -14435.054 7065.9945 15157.56 27000 287.19046 -14475.148 0 -14438.062 7564.3097 15154.553 Loop time of 4.12683 on 1 procs for 1000 steps with 1000 atoms Performance: 20.936 ns/day, 1.146 hours/ns, 242.317 timesteps/s 94.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0356 | 4.0356 | 4.0356 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023623 | 0.023623 | 0.023623 | 0.0 | 0.57 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.0598 | 0.0598 | 0.0598 | 0.0 | 1.45 Other | | 0.007785 | | | 0.19 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6606 ave 6606 max 6606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348602 ave 348602 max 348602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348602 Ave neighs/atom = 348.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.195733899228, Press = -0.815882312028663 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 287.19046 -14475.148 0 -14438.062 7564.3097 15154.553 28000 290.32339 -14473.797 0 -14436.308 401.02783 15166.258 Loop time of 3.88852 on 1 procs for 1000 steps with 1000 atoms Performance: 22.219 ns/day, 1.080 hours/ns, 257.167 timesteps/s 98.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8238 | 3.8238 | 3.8238 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022428 | 0.022428 | 0.022428 | 0.0 | 0.58 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.034607 | 0.034607 | 0.034607 | 0.0 | 0.89 Other | | 0.007715 | | | 0.20 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6602 ave 6602 max 6602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348682 ave 348682 max 348682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348682 Ave neighs/atom = 348.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.2603356375, Press = -0.538784761508841 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 290.32339 -14473.797 0 -14436.308 401.02783 15166.258 29000 296.88395 -14474.842 0 -14436.505 -3818.8742 15169.753 Loop time of 3.65824 on 1 procs for 1000 steps with 1000 atoms Performance: 23.618 ns/day, 1.016 hours/ns, 273.355 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 | 3.5964 | 3.5964 | 3.5964 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021475 | 0.021475 | 0.021475 | 0.0 | 0.59 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.032867 | 0.032867 | 0.032867 | 0.0 | 0.90 Other | | 0.00744 | | | 0.20 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6590 ave 6590 max 6590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348312 ave 348312 max 348312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348312 Ave neighs/atom = 348.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.192047050575, Press = -0.748759873547427 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 296.88395 -14474.842 0 -14436.505 -3818.8742 15169.753 30000 287.52383 -14474.896 0 -14437.768 -5451.0204 15170.556 Loop time of 3.5781 on 1 procs for 1000 steps with 1000 atoms Performance: 24.147 ns/day, 0.994 hours/ns, 279.478 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 | 3.5181 | 3.5181 | 3.5181 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020802 | 0.020802 | 0.020802 | 0.0 | 0.58 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.031742 | 0.031742 | 0.031742 | 0.0 | 0.89 Other | | 0.007396 | | | 0.21 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6598 ave 6598 max 6598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348232 ave 348232 max 348232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348232 Ave neighs/atom = 348.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.23861398303, Press = -1.28455907520513 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 287.52383 -14474.896 0 -14437.768 -5451.0204 15170.556 31000 306.13789 -14474.472 0 -14434.94 -10810.635 15179.131 Loop time of 3.68726 on 1 procs for 1000 steps with 1000 atoms Performance: 23.432 ns/day, 1.024 hours/ns, 271.204 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 | 3.624 | 3.624 | 3.624 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021759 | 0.021759 | 0.021759 | 0.0 | 0.59 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.034052 | 0.034052 | 0.034052 | 0.0 | 0.92 Other | | 0.007468 | | | 0.20 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6598 ave 6598 max 6598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348295 ave 348295 max 348295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348295 Ave neighs/atom = 348.295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.205049793975, Press = 3.01366841999543 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 306.13789 -14474.472 0 -14434.94 -10810.635 15179.131 32000 285.10905 -14475.449 0 -14438.633 4380.6548 15160.973 Loop time of 3.58629 on 1 procs for 1000 steps with 1000 atoms Performance: 24.092 ns/day, 0.996 hours/ns, 278.840 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 | 3.5257 | 3.5257 | 3.5257 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021015 | 0.021015 | 0.021015 | 0.0 | 0.59 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.032114 | 0.032114 | 0.032114 | 0.0 | 0.90 Other | | 0.007427 | | | 0.21 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6600 ave 6600 max 6600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348064 ave 348064 max 348064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348064 Ave neighs/atom = 348.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.213352709184, Press = 3.38276047085356 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 285.10905 -14475.449 0 -14438.633 4380.6548 15160.973 33000 289.03897 -14472.911 0 -14435.587 5669.0521 15158.447 Loop time of 3.6053 on 1 procs for 1000 steps with 1000 atoms Performance: 23.965 ns/day, 1.001 hours/ns, 277.370 timesteps/s 98.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5451 | 3.5451 | 3.5451 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020837 | 0.020837 | 0.020837 | 0.0 | 0.58 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.03193 | 0.03193 | 0.03193 | 0.0 | 0.89 Other | | 0.007378 | | | 0.20 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6590 ave 6590 max 6590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348462 ave 348462 max 348462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348462 Ave neighs/atom = 348.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.216685100653, Press = 0.222147699233903 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 289.03897 -14472.911 0 -14435.587 5669.0521 15158.447 34000 288.73078 -14475.402 0 -14438.118 255.07815 15163.934 Loop time of 3.72126 on 1 procs for 1000 steps with 1000 atoms Performance: 23.218 ns/day, 1.034 hours/ns, 268.726 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 | 3.6583 | 3.6583 | 3.6583 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02179 | 0.02179 | 0.02179 | 0.0 | 0.59 Output | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.00 Modify | 0.033662 | 0.033662 | 0.033662 | 0.0 | 0.90 Other | | 0.007518 | | | 0.20 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6614 ave 6614 max 6614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348625 ave 348625 max 348625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348625 Ave neighs/atom = 348.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.192812890057, Press = 0.865633836249091 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 288.73078 -14475.402 0 -14438.118 255.07815 15163.934 35000 298.24355 -14474.713 0 -14436.2 -834.91282 15165.833 Loop time of 3.63695 on 1 procs for 1000 steps with 1000 atoms Performance: 23.756 ns/day, 1.010 hours/ns, 274.956 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 | 3.5754 | 3.5754 | 3.5754 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021394 | 0.021394 | 0.021394 | 0.0 | 0.59 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.032676 | 0.032676 | 0.032676 | 0.0 | 0.90 Other | | 0.007494 | | | 0.21 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6596 ave 6596 max 6596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348493 ave 348493 max 348493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348493 Ave neighs/atom = 348.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.22712453074, Press = 0.810114985951528 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 298.24355 -14474.713 0 -14436.2 -834.91282 15165.833 36000 288.17764 -14474.163 0 -14436.95 -3615.3274 15170.173 Loop time of 3.70604 on 1 procs for 1000 steps with 1000 atoms Performance: 23.313 ns/day, 1.029 hours/ns, 269.830 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 | 3.6434 | 3.6434 | 3.6434 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021835 | 0.021835 | 0.021835 | 0.0 | 0.59 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.033386 | 0.033386 | 0.033386 | 0.0 | 0.90 Other | | 0.007431 | | | 0.20 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6598 ave 6598 max 6598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348305 ave 348305 max 348305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348305 Ave neighs/atom = 348.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.179741800411, Press = 0.795999871076644 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 288.17764 -14474.163 0 -14436.95 -3615.3274 15170.173 37000 284.69301 -14473.924 0 -14437.161 -2252.9386 15168.193 Loop time of 3.60301 on 1 procs for 1000 steps with 1000 atoms Performance: 23.980 ns/day, 1.001 hours/ns, 277.546 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 | 3.5421 | 3.5421 | 3.5421 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021084 | 0.021084 | 0.021084 | 0.0 | 0.59 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.032311 | 0.032311 | 0.032311 | 0.0 | 0.90 Other | | 0.007522 | | | 0.21 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6594 ave 6594 max 6594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348236 ave 348236 max 348236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348236 Ave neighs/atom = 348.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.221035983341, Press = 0.634413323348535 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 284.69301 -14473.924 0 -14437.161 -2252.9386 15168.193 38000 284.23662 -14473.173 0 -14436.469 -10679.545 15180.378 Loop time of 3.69085 on 1 procs for 1000 steps with 1000 atoms Performance: 23.409 ns/day, 1.025 hours/ns, 270.940 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 | 3.6282 | 3.6282 | 3.6282 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021914 | 0.021914 | 0.021914 | 0.0 | 0.59 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.033336 | 0.033336 | 0.033336 | 0.0 | 0.90 Other | | 0.007379 | | | 0.20 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6594 ave 6594 max 6594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348322 ave 348322 max 348322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348322 Ave neighs/atom = 348.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.184235366389, Press = 2.03273253167224 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 284.23662 -14473.173 0 -14436.469 -10679.545 15180.378 39000 296.74609 -14476.103 0 -14437.784 8708.1262 15152.791 Loop time of 3.6407 on 1 procs for 1000 steps with 1000 atoms Performance: 23.732 ns/day, 1.011 hours/ns, 274.672 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 | 3.5791 | 3.5791 | 3.5791 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021475 | 0.021475 | 0.021475 | 0.0 | 0.59 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.032702 | 0.032702 | 0.032702 | 0.0 | 0.90 Other | | 0.007424 | | | 0.20 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6590 ave 6590 max 6590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348087 ave 348087 max 348087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348087 Ave neighs/atom = 348.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.205833087473, Press = 3.78201582665073 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 296.74609 -14476.103 0 -14437.784 8708.1262 15152.791 40000 295.71355 -14473.94 0 -14435.754 -1723.3567 15168.428 Loop time of 3.63293 on 1 procs for 1000 steps with 1000 atoms Performance: 23.782 ns/day, 1.009 hours/ns, 275.260 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 | 3.571 | 3.571 | 3.571 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021473 | 0.021473 | 0.021473 | 0.0 | 0.59 Output | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.00 Modify | 0.032693 | 0.032693 | 0.032693 | 0.0 | 0.90 Other | | 0.007771 | | | 0.21 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6604 ave 6604 max 6604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348715 ave 348715 max 348715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348715 Ave neighs/atom = 348.715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.19616283672, Press = 1.01983673247918 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 295.71355 -14473.94 0 -14435.754 -1723.3567 15168.428 41000 291.77051 -14475.215 0 -14437.539 2066.1802 15161.846 Loop time of 3.81418 on 1 procs for 1000 steps with 1000 atoms Performance: 22.652 ns/day, 1.059 hours/ns, 262.180 timesteps/s 96.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7514 | 3.7514 | 3.7514 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021724 | 0.021724 | 0.021724 | 0.0 | 0.57 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.033521 | 0.033521 | 0.033521 | 0.0 | 0.88 Other | | 0.007528 | | | 0.20 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6578 ave 6578 max 6578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348380 ave 348380 max 348380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348380 Ave neighs/atom = 348.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.192415336021, Press = 1.65926450235522 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 291.77051 -14475.215 0 -14437.539 2066.1802 15161.846 42000 295.46407 -14474.18 0 -14436.027 1289.2655 15164.56 Loop time of 3.48917 on 1 procs for 1000 steps with 1000 atoms Performance: 24.762 ns/day, 0.969 hours/ns, 286.601 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4306 | 3.4306 | 3.4306 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020401 | 0.020401 | 0.020401 | 0.0 | 0.58 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.03076 | 0.03076 | 0.03076 | 0.0 | 0.88 Other | | 0.007414 | | | 0.21 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6598 ave 6598 max 6598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348343 ave 348343 max 348343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348343 Ave neighs/atom = 348.343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.200709455878, Press = 0.530323504886355 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 295.46407 -14474.18 0 -14436.027 1289.2655 15164.56 43000 286.98595 -14473.969 0 -14436.91 -2287.3311 15168.65 Loop time of 3.62366 on 1 procs for 1000 steps with 1000 atoms Performance: 23.843 ns/day, 1.007 hours/ns, 275.964 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 | 3.5614 | 3.5614 | 3.5614 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021557 | 0.021557 | 0.021557 | 0.0 | 0.59 Output | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.00 Modify | 0.033436 | 0.033436 | 0.033436 | 0.0 | 0.92 Other | | 0.007301 | | | 0.20 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6590 ave 6590 max 6590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348430 ave 348430 max 348430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348430 Ave neighs/atom = 348.43 Neighbor list builds = 0 Dangerous builds = 0 15166.375856306 ALL DONE Total wall time: 0:03:24 = 1.03996298780667 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 244.35405 -14516.142 0 -14484.588 -1712.4281 15143.355 44000 264.6623 -14516.204 0 -14482.028 302.16235 15140.658 Loop time of 3.65151 on 1 procs for 1000 steps with 1000 atoms Performance: 23.661 ns/day, 1.014 hours/ns, 273.860 timesteps/s 95.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5927 | 3.5927 | 3.5927 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020379 | 0.020379 | 0.020379 | 0.0 | 0.56 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.030993 | 0.030993 | 0.030993 | 0.0 | 0.85 Other | | 0.007421 | | | 0.20 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6620 ave 6620 max 6620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349053 ave 349053 max 349053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349053 Ave neighs/atom = 349.053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.182820077109, Press = 1.19091891735696 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 264.6623 -14516.204 0 -14482.028 302.16235 15140.658 45000 250.60355 -14516.37 0 -14484.01 7916.2329 15131.341 Loop time of 3.34887 on 1 procs for 1000 steps with 1000 atoms Performance: 25.800 ns/day, 0.930 hours/ns, 298.608 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 | 3.2931 | 3.2931 | 3.2931 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019311 | 0.019311 | 0.019311 | 0.0 | 0.58 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.029112 | 0.029112 | 0.029112 | 0.0 | 0.87 Other | | 0.007321 | | | 0.22 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6620 ave 6620 max 6620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349211 ave 349211 max 349211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349211 Ave neighs/atom = 349.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.164185669138, Press = 1.74029073240106 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 250.60355 -14516.37 0 -14484.01 7916.2329 15131.341 46000 252.31607 -14515.755 0 -14483.173 -10590.019 15153.919 Loop time of 3.40439 on 1 procs for 1000 steps with 1000 atoms Performance: 25.379 ns/day, 0.946 hours/ns, 293.738 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 | 3.3469 | 3.3469 | 3.3469 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019814 | 0.019814 | 0.019814 | 0.0 | 0.58 Output | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.00 Modify | 0.030256 | 0.030256 | 0.030256 | 0.0 | 0.89 Other | | 0.007374 | | | 0.22 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6618 ave 6618 max 6618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349391 ave 349391 max 349391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349391 Ave neighs/atom = 349.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.190046096983, Press = 0.474800763612777 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 252.31607 -14515.755 0 -14483.173 -10590.019 15153.919 47000 258.95436 -14516.378 0 -14482.939 -2981.8946 15144.581 Loop time of 3.22844 on 1 procs for 1000 steps with 1000 atoms Performance: 26.762 ns/day, 0.897 hours/ns, 309.747 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 | 3.1759 | 3.1759 | 3.1759 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018216 | 0.018216 | 0.018216 | 0.0 | 0.56 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.02744 | 0.02744 | 0.02744 | 0.0 | 0.85 Other | | 0.006826 | | | 0.21 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6616 ave 6616 max 6616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348749 ave 348749 max 348749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348749 Ave neighs/atom = 348.749 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.167436727885, Press = -1.40299829906716 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 258.95436 -14516.378 0 -14482.939 -2981.8946 15144.581 48000 247.99687 -14516.489 0 -14484.465 4981.1359 15135.16 Loop time of 3.28264 on 1 procs for 1000 steps with 1000 atoms Performance: 26.320 ns/day, 0.912 hours/ns, 304.633 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 | 3.2284 | 3.2284 | 3.2284 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018733 | 0.018733 | 0.018733 | 0.0 | 0.57 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.028579 | 0.028579 | 0.028579 | 0.0 | 0.87 Other | | 0.006911 | | | 0.21 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6610 ave 6610 max 6610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349096 ave 349096 max 349096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349096 Ave neighs/atom = 349.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.186176712076, Press = 1.00687663680387 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 247.99687 -14516.489 0 -14484.465 4981.1359 15135.16 49000 250.81917 -14514.285 0 -14481.897 -2086.094 15145.285 Loop time of 3.32308 on 1 procs for 1000 steps with 1000 atoms Performance: 26.000 ns/day, 0.923 hours/ns, 300.926 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2685 | 3.2685 | 3.2685 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018844 | 0.018844 | 0.018844 | 0.0 | 0.57 Output | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.00 Modify | 0.02885 | 0.02885 | 0.02885 | 0.0 | 0.87 Other | | 0.006878 | | | 0.21 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6618 ave 6618 max 6618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349345 ave 349345 max 349345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349345 Ave neighs/atom = 349.345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.17187637554, Press = 0.792087067111311 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 250.81917 -14514.285 0 -14481.897 -2086.094 15145.285 50000 243.39721 -14516.216 0 -14484.786 -5685.1661 15148.381 Loop time of 3.20763 on 1 procs for 1000 steps with 1000 atoms Performance: 26.936 ns/day, 0.891 hours/ns, 311.756 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 | 3.1559 | 3.1559 | 3.1559 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01799 | 0.01799 | 0.01799 | 0.0 | 0.56 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.027025 | 0.027025 | 0.027025 | 0.0 | 0.84 Other | | 0.006684 | | | 0.21 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6612 ave 6612 max 6612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348931 ave 348931 max 348931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348931 Ave neighs/atom = 348.931 Neighbor list builds = 0 Dangerous builds = 0 15141.2587022783 ALL DONE Total wall time: 0:03:38