LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.56622 3.56622 3.56622 Created orthogonal box = (0 0 0) to (35.6622 35.6622 35.6622) 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 = 13.546 ghost atom cutoff = 13.546 binsize = 6.773, bins = 6 6 6 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) = 5.833 | 5.833 | 5.833 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 313.15 -109272.21 0 -109191.3 1905.5916 45354.986 1000 410.37127 -111440.79 0 -111334.76 -7910.687 44972.621 Loop time of 10.5639 on 1 procs for 1000 steps with 2000 atoms Performance: 8.179 ns/day, 2.934 hours/ns, 94.662 timesteps/s 64.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.317 | 10.317 | 10.317 | 0.0 | 97.66 Neigh | 0.11261 | 0.11261 | 0.11261 | 0.0 | 1.07 Comm | 0.031171 | 0.031171 | 0.031171 | 0.0 | 0.30 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.086535 | 0.086535 | 0.086535 | 0.0 | 0.82 Other | | 0.0167 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8911 ave 8911 max 8911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 645193 ave 645193 max 645193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 645193 Ave neighs/atom = 322.596 Neighbor list builds = 4 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) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 410.37127 -111440.79 0 -111334.76 -7910.687 44972.621 2000 318.09409 -111560.24 0 -111478.04 -1509.1273 44934.34 Loop time of 11.8049 on 1 procs for 1000 steps with 2000 atoms Performance: 7.319 ns/day, 3.279 hours/ns, 84.711 timesteps/s 57.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.573 | 11.573 | 11.573 | 0.0 | 98.03 Neigh | 0.031878 | 0.031878 | 0.031878 | 0.0 | 0.27 Comm | 0.10294 | 0.10294 | 0.10294 | 0.0 | 0.87 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.068861 | 0.068861 | 0.068861 | 0.0 | 0.58 Other | | 0.0286 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8933 ave 8933 max 8933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 647264 ave 647264 max 647264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647264 Ave neighs/atom = 323.632 Neighbor list builds = 1 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) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 318.09409 -111560.24 0 -111478.04 -1509.1273 44934.34 3000 303.12895 -111581.93 0 -111503.6 -861.53693 44932.65 Loop time of 12.9602 on 1 procs for 1000 steps with 2000 atoms Performance: 6.667 ns/day, 3.600 hours/ns, 77.159 timesteps/s 52.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.798 | 12.798 | 12.798 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06168 | 0.06168 | 0.06168 | 0.0 | 0.48 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.072191 | 0.072191 | 0.072191 | 0.0 | 0.56 Other | | 0.0283 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8957 ave 8957 max 8957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 646906 ave 646906 max 646906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 646906 Ave neighs/atom = 323.453 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) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 303.12895 -111581.93 0 -111503.6 -861.53693 44932.65 4000 328.14479 -111571.32 0 -111486.53 4403.2099 44926.128 Loop time of 13.7188 on 1 procs for 1000 steps with 2000 atoms Performance: 6.298 ns/day, 3.811 hours/ns, 72.893 timesteps/s 50.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.513 | 13.513 | 13.513 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055517 | 0.055517 | 0.055517 | 0.0 | 0.40 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.1217 | 0.1217 | 0.1217 | 0.0 | 0.89 Other | | 0.02807 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8947 ave 8947 max 8947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 646704 ave 646704 max 646704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 646704 Ave neighs/atom = 323.352 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) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 328.14479 -111571.32 0 -111486.53 4403.2099 44926.128 5000 316.80573 -111573.76 0 -111491.9 -5765.2467 44941.133 Loop time of 12.8125 on 1 procs for 1000 steps with 2000 atoms Performance: 6.743 ns/day, 3.559 hours/ns, 78.049 timesteps/s 52.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.619 | 12.619 | 12.619 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042578 | 0.042578 | 0.042578 | 0.0 | 0.33 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.12773 | 0.12773 | 0.12773 | 0.0 | 1.00 Other | | 0.02306 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8957 ave 8957 max 8957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 646969 ave 646969 max 646969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 646969 Ave neighs/atom = 323.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.299608119225, Press = -123.477535838571 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 316.80573 -111573.76 0 -111491.9 -5765.2467 44941.133 6000 303.66569 -111572.35 0 -111493.89 -5534.9445 44940.474 Loop time of 13.1942 on 1 procs for 1000 steps with 2000 atoms Performance: 6.548 ns/day, 3.665 hours/ns, 75.791 timesteps/s 54.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.967 | 12.967 | 12.967 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089437 | 0.089437 | 0.089437 | 0.0 | 0.68 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.10472 | 0.10472 | 0.10472 | 0.0 | 0.79 Other | | 0.03351 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8953 ave 8953 max 8953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 646555 ave 646555 max 646555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 646555 Ave neighs/atom = 323.277 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.850869617342, Press = 14.6672346946184 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 303.66569 -111572.35 0 -111493.89 -5534.9445 44940.474 7000 329.64248 -111572.82 0 -111487.64 4641.3688 44926.023 Loop time of 12.1546 on 1 procs for 1000 steps with 2000 atoms Performance: 7.108 ns/day, 3.376 hours/ns, 82.273 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 | 11.953 | 11.953 | 11.953 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048214 | 0.048214 | 0.048214 | 0.0 | 0.40 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.14065 | 0.14065 | 0.14065 | 0.0 | 1.16 Other | | 0.01279 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8945 ave 8945 max 8945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 646886 ave 646886 max 646886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 646886 Ave neighs/atom = 323.443 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.344585090559, Press = 18.3156965647157 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 329.64248 -111572.82 0 -111487.64 4641.3688 44926.023 8000 316.08259 -111577.85 0 -111496.18 1797.8865 44927.411 Loop time of 13.0734 on 1 procs for 1000 steps with 2000 atoms Performance: 6.609 ns/day, 3.632 hours/ns, 76.491 timesteps/s 55.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.895 | 12.895 | 12.895 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073712 | 0.073712 | 0.073712 | 0.0 | 0.56 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.080541 | 0.080541 | 0.080541 | 0.0 | 0.62 Other | | 0.024 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8957 ave 8957 max 8957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 647151 ave 647151 max 647151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647151 Ave neighs/atom = 323.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.445683631094, Press = 2.99573941179057 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 316.08259 -111577.85 0 -111496.18 1797.8865 44927.411 9000 311.77735 -111568.33 0 -111487.77 7023.2845 44923.403 Loop time of 12.1365 on 1 procs for 1000 steps with 2000 atoms Performance: 7.119 ns/day, 3.371 hours/ns, 82.396 timesteps/s 60.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.972 | 11.972 | 11.972 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033317 | 0.033317 | 0.033317 | 0.0 | 0.27 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11806 | 0.11806 | 0.11806 | 0.0 | 0.97 Other | | 0.01289 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8951 ave 8951 max 8951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 647275 ave 647275 max 647275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647275 Ave neighs/atom = 323.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.433734897615, Press = 1.07004045916084 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 311.77735 -111568.33 0 -111487.77 7023.2845 44923.403 10000 308.57568 -111574.73 0 -111494.99 -4513.0158 44937.111 Loop time of 13.0027 on 1 procs for 1000 steps with 2000 atoms Performance: 6.645 ns/day, 3.612 hours/ns, 76.907 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 | 12.842 | 12.842 | 12.842 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033398 | 0.033398 | 0.033398 | 0.0 | 0.26 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.097636 | 0.097636 | 0.097636 | 0.0 | 0.75 Other | | 0.02961 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8953 ave 8953 max 8953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 646712 ave 646712 max 646712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 646712 Ave neighs/atom = 323.356 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.227024269182, Press = -11.6682716848165 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 308.57568 -111574.73 0 -111494.99 -4513.0158 44937.111 11000 312.20201 -111571.15 0 -111490.48 -4864.3417 44939.594 Loop time of 12.033 on 1 procs for 1000 steps with 2000 atoms Performance: 7.180 ns/day, 3.342 hours/ns, 83.105 timesteps/s 63.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.852 | 11.852 | 11.852 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068141 | 0.068141 | 0.068141 | 0.0 | 0.57 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.099866 | 0.099866 | 0.099866 | 0.0 | 0.83 Other | | 0.01293 | | | 0.11 Nlocal: 2000 ave00 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8951 ave 8951 max 8951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 646942 ave 646942 max 646942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 646942 Ave neighs/atom = 323.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188133387429, Press = 2.67823658358197 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 263.9698 -111580.47 0 -111512.26 -9699.2691 44943.344 12000 279.34203 -111582.89 0 -111510.71 -3632.713 44935.596 Loop time of 13.4875 on 1 procs for 1000 steps with 2000 atoms Performance: 6.406 ns/day, 3.747 hours/ns, 74.143 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.255 | 13.255 | 13.255 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058383 | 0.058383 | 0.058383 | 0.0 | 0.43 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.14933 | 0.14933 | 0.14933 | 0.0 | 1.11 Other | | 0.02446 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8943 ave 8943 max 8943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 646803 ave 646803 max 646803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 646803 Ave neighs/atom = 323.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.003139167679, Press = -1.90382021537744 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 279.34203 -111582.89 0 -111510.71 -3632.713 44935.596 13000 272.83492 -111585.5 0 -111515 4430.8368 44922.486 Loop time of 13.325 on 1 procs for 1000 steps with 2000 atoms Performance: 6.484 ns/day, 3.701 hours/ns, 75.047 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 | 13.183 | 13.183 | 13.183 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0428 | 0.0428 | 0.0428 | 0.0 | 0.32 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.087133 | 0.087133 | 0.087133 | 0.0 | 0.65 Other | | 0.01212 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8949 ave 8949 max 8949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 647123 ave 647123 max 647123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647123 Ave neighs/atom = 323.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.133865767041, Press = 2.73177207123669 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 272.83492 -111585.5 0 -111515 4430.8368 44922.486 14000 287.18019 -111583.4 0 -111509.19 1260.7736 44929.015 Loop time of 12.1115 on 1 procs for 1000 steps with 2000 atoms Performance: 7.134 ns/day, 3.364 hours/ns, 82.566 timesteps/s 61.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.937 | 11.937 | 11.937 | 0.0 | 98.56 8.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034825 | 0.034825 | 0.034825 | 0.0 | 0.28 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.092818 | 0.092818 | 0.092818 | 0.0 | 0.74 Other | | 0.02532 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8951 ave 8951 max 8951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 647226 ave 647226 max 647226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647226 Ave neighs/atom = 323.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.222955104097, Press = 1.05637279108025 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 310.65096 -111568.11 0 -111487.84 680.75741 44933.506 15000 319.64923 -111577.94 0 -111495.34 -8497.986 44941.531 Loop time of 13.7102 on 1 procs for 1000 steps with 2000 atoms Performance: 6.302 ns/day, 3.808 hours/ns, 72.938 timesteps/s 53.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.489 | 13.489 | 13.489 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074813 | 0.074813 | 0.074813 | 0.0 | 0.55 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.13317 | 0.13317 | 0.13317 | 0.0 | 0.97 Other | | 0.01287 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8945 ave 8945 max 8945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 647307 ave 647307 max 647307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647307 Ave neighs/atom = 323.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.21205045459, Press = -2.4032597836146 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 319.64923 -111577.94 0 -111495.34 -8497.986 44941.531 16000 310.49654 -111569.03 0 -111488.8 -5601.1759 44940.871 Loop time of 11.1885 on 1 procs for 1000 steps with 2000 atoms Performance: 7.722 ns/day, 3.108 hours/ns, 89.377 timesteps/s 64.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.972 | 10.972 | 10.972 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076002 | 0.076002 | 0.076002 | 0.0 | 0.68 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.10623 | 0.10623 | 0.10623 | 0.0 | 0.95 Other | | 0.0338 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8959 ave 8959 max 8959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 646683 ave 646683 max 646683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 646683 Ave neighs/atom = 323.341 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.257761519525, Press = 1.91476303133254 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 310.49654 -111569.03 0 -111488.8 -5601.1759 44940.871 17000 315.68118 -111574.5 0 -111492.93 3014.4636 44928.678 Loop time of 14.7636 on 1 procs for 1000 steps with 20oms Performance: 6.362 ns/day, 3.773 hours/ns, 73.632 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 | 13.38 | 13.38 | 13.38 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086925 | 0.086925 | 0.086925 | 0.0 | 0.64 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10161 | 0.10161 | 0.10161 | 0.0 | 0.75 Other | | 0.01225 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8957 ave 8957 max 8957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 647061 ave 647061 max 647061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647061 Ave neighs/atom = 323.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.105375170451, Press = 3.06520051458865 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 264.42929 -111581.11 0 -111512.78 6645.1226 44921.875 18000 261.53015 -111581.66 0 -111514.08 -5111.4817 44938.418 Loop time of 11.2037 on 1 procs for 1000 steps with 2000 atoms Performance: 7.712 ns/day, 3.112 hours/ns, 89.257 timesteps/s 60.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.986 | 10.986 | 10.986 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071242 | 0.071242 | 0.071242 | 0.0 | 0.64 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.10546 | 0.10546 | 0.10546 | 0.0 | 0.94 Other | | 0.04058 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8953 ave 8953 max 8953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 647102 ave 647102 max 647102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647102 Ave neighs/atom = 323.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.172060353715, Press = 0.46412011841514 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 261.53015 -111581.66 0 -111514.08 -5111.4817 44938.418 19000 270.66442 -111580.29 0 -111510.35 -1906.1745 44933.533 Loop time of 14.2652 on 1 procs for 1000 steps with 2000 atoms Performance: 6.057 ns/day, 3.963 hours/ns, 70.101 timesteps/s 52.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.042 | 14.042 | 14.042 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090947 | 0.090947 | 0.090947 | 0.0 | 0.64 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.10729 | 0.10729 | 0.10729 | 0.0 | 0.75 Other | | 0.025 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8949 ave 8949 max 8949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 646886 ave 646886 max 646886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 646886 Ave neighs/atom = 323.443 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.115859357249, Press = -0.320892333705459 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 270.66442 -111580.29 0 -111510.35 -1906.1745 44933.533 20000 272.68919 -111585.36 0 -111514.9 2931.0188 44926.054 Loop time of 13.3002 on 1 procs for 1000 steps with 2000 atoms Performance: 6.496 ns/day, 3.694 hours/ns, 75.187 timesteps/s 55.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.039 | 13.039 | 13.039 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086077 | 0.086077 | 0.086077 | 0.0 | 0.65 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.14725 | 0.14725 | 0.14725 | 0.0 | 1.11 Other | | 0.02799 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8949 ave 8949 max 8949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 646746 ave 646746 max 646746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 646746 Ave neighs/atom = 323.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.133441879034, Press = 0.542752458919704 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 272.68919 -111585.36 0 -111514.9 2931.0188 44926.054 21000 288.09176 -111584.43 0 -111509.99 13191.341 44911.219 Loop time of 12.5385 on 1 procs for 1000 steps with 2000 atoms Performance: 6.891 ns/day, 3.483 hours/ns, 79.754 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 | 12.349 | 12.349 | 12.349 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073852 | 0.073852 | 0.073852 | 0.0 | 0.59 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.082802 | 0.082802 | 0.082802 | 0.0 | 0.66 Other | | 0.03282 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8961 ave 8961 max 8961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 647030 ave 647030 max 647030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647030 Ave neighs/atom = 323.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.152206032232, Press = 2.75649586189673 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 288.09176 -111584.43 0 -111509.99 13191.341 44911.219 22000 267.97532 -111583.2 0 -111513.96 -4964.9854 44935.666 Loop time of 11.2439 on 1 procs for 1000 steps with 2000 atoms Performance: 7.684 ns/day, 3.123 hours/ns, 88.937 timesteps/s 60.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.124 | 11.124 | 11.124 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031255 | 0.031255 | 0.031255 | 0.0 | 0.28 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.0766 | 0.0766 | 0.0766 | 0.0 | 0.68 Other | | 0.01237 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8959 ave 8959 max 8959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 647357 ave 647357 max 647357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647357 Ave neighs/atom = 323.678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.123893199719, Press = 1.92566894708202 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 267.97532 -111583.2 0 -111513.96 -4964.9854 44935.666 23000 288.01333 -111586.15 0 -111511.73 -3001.3669 44932.41 Loop time of 15.0087 on 1 procs for 1000 steps with 2000 atoms Performance: 5.757 ns/day, 4.169 hours/ns, 66.628 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 | 14.776 | 14.776 | 14.776 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035139 | 0.035139 | 0.035139 | 0.0 | 0.23 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16087 | 0.16087 | 0.16087 | 0.0 | 1.07 Other | | 0.03668 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8953 ave 8953 max 8953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 646868 ave 646868 max 646868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 646868 Ave neighs/atom = 323.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.170303090382, Press = 0.3743624399312 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 288.01333 -111586.15 0 -111511.73 -3001.3669 44932.41 24000 267.69181 -111580.45 0 -111511.28 3285.3083 44925.512 Loop time of 15.6038 on 1 procs for 1000 steps with 2000 atoms Performance: 5.537 ns/day, 4.334 hours/ns, 64.087 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 | 15.424 | 15.424 | 15.424 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051637 | 0.051637 | 0.051637 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11498 | 0.11498 | 0.11498 | 0.0 | 0.74 Other | | 0.01279 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8947 ave 8947 max 8947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 646988 ave 646988 max 646988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 646988 Ave neighs/atom = 323.494 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.117747548276, Press = 0.280781551862918 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 267.69181 -111580.45 0 -111511.28 3285.3083 44925.512 25000 281.61238 -111587.33 0 -111514.56 3639.4283 44923.837 Loop time of 12.9652 on 1 procs for 1000 steps with 2000 atoms Performance: 6.664 ns/day, 3.601 hours/ns, 77.129 timesteps/s 57.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.745 | 12.745 | 12.745 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071257 | 0.071257 | 0.071257 | 0.0 | 0.55 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.12452 | 0.12452 | 0.12452 | 0.0 | 0.92 Other | | 0.02817 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8955 ave 8955 max 8955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 646872 ave 646872 max 646872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 646872 Ave neighs/atom = 323.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.211367336693, Press = 0.751983392443152 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 257.13068 -111589.62 0 -111523.18 5233.6231 44919.751 26000 248.12092 -111585.75 0 -111521.64 -3795.947 44934.951 Loop time of 14.4163 on 1 procs for 1000 steps with 2000 atoms Performance: 5.993 ns/day, 4.005 hours/ns, 69.366 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 | 14.202 | 14.202 | 14.202 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080712 | 0.080712 | 0.080712 | 0.0 | 0.56 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.10504 | 0.10504 | 0.10504 | 0.0 | 0.73 Other | | 0.02815 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8953 ave 8953 max 8953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 647143 ave 647143 max 647143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647143 Ave neighs/atom = 323.572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.180296972313, Press = -1.32103466556471 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 248.12092 -111585.75 0 -111521.64 -3795.947 44934.951 27000 246.24507 -111588.49 0 -111524.86 -787.66922 44928.487 Loop time of 10.9218 on 1 procs for 1000 steps with 2000 atoms Performance: 7.911 ns/day, 3.034 hours/ns, 91.560 timesteps/s 64.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.789 | 10.789 | 10.789 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04693 | 0.04693 | 0.04693 | 0.0 | 0.43 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.073915 | 0.073915 | 0.073915 | 0.0 | 0.68 Other | | 0.01243 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8951 ave 8951 max 8951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 646800 ave 646800 max 646800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 646800 Ave neighs/atom = 323.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.193610971016, Press = 1.01075704731677 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 246.24507 -111588.49 0 -111524.86 -787.66922 44928.487 28000 251.21872 -111585.89 0 -111520.98 2428.1914 44925.325 Loop time of 10.8302 on 1 procs for 1000 steps with 2000 atoms Performance: 7.978 ns/day, 3.008 hours/ns, 92.334 timesteps/s 64.6% CPU use with 1 MPI tasks x no OpenMP threads MPI MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.089 | 13.089 | 13.089 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073795 | 0.073795 | 0.073795 | 0.0 | 0.55 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.18684 | 0.18684 | 0.18684 | 0.0 | 1.40 Other | | 0.02769 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8949 ave 8949 max 8949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 647394 ave 647394 max 647394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647394 Ave neighs/atom = 323.697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.192122435297, Press = -1.64998368891173 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 315.79496 -111571.76 0 -111490.16 -554.88557 44931.948 29000 307.43999 -111571.37 0 -111491.93 -4461.9636 44939.097 Loop time of 13.3581 on 1 procs for 1000 steps with 2000 atoms Performance: 6.468 ns/day, 3.711 hours/ns, 74.861 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 | 13.162 | 13.162 | 13.162 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062581 | 0.062581 | 0.062581 | 0.0 | 0.47 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.91 Other | | 0.01215 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8955 ave 8955 max 8955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 646941 ave 646941 max 646941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 646941 Ave neighs/atom = 323.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.165462343803, Press = -1.00377038050724 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 307.43999 -111571.37 0 -111491.93 -4461.9636 44939.097 30000 302.58691 -111570.92 0 -111492.73 -5134.9729 44939.833 Loop time of 12.0991 on 1 procs for 1000 steps with 2000 atoms Performance: 7.141 ns/day, 3.361 hours/ns, 82.651 timesteps/s 58.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.947 | 11.947 | 11.947 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059708 | 0.059708 | 0.059708 | 0.0 | 0.49 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.079955 | 0.079955 | 0.079955 | 0.0 | 0.66 Other | | 0.01263 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8967 ave 8967 max 8967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 646622 ave 646622 max 646622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 646622 Ave neighs/atom = 323.311 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.201819297877, Press = -0.572518075297183 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 me 30000 301.39209 -111581.56 0 -111503.68 -3459.5777 44935.036 31000 295.00313 -111577.19 0 -111500.96 2846.733 44927.025 Loop time of 12.6436 on 1 procs for 1000 steps with 2000 atoms Performance: 6.833 ns/day, 3.512 hours/ns, 79.091 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 | 12.46 | 12.46 | 12.46 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063576 | 0.063576 | 0.063576 | 0.0 | 0.50 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10747 | 0.10747 | 0.10747 | 0.0 | 0.85 Other | | 0.01238 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8939 ave 8939 max 8939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 646948 ave 646948 max 646948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 646948 Ave neighs/atom = 323.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.173861699915, Press = 0.889065941599802 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 295.00313 -111577.19 0 -111500.96 2846.733 44927.025 32000 282.11599 -111574.53 0 -111501.63 8802.3492 44919.108 Loop time of 12.094 on 1 procs for 1000 steps with 2000 atoms Performance: 7.144 ns/day, 3.359 hours/ns, 82.686 timesteps/s 56.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.964 | 11.964 | 11.964 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058029 | 0.058029 | 0.058029 | 0.0 | 0.48 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.060387 | 0.060387 | 0.060387 | 0.0 | 0.50 Other | | 0.01183 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8949 ave 8949 max 8949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 647055 ave 647055 max 647055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647055 Ave neighs/atom = 323.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.146012464477, Press = 0.709798856713024 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 282.11599 -111574.53 0 -111501.63 8802.3492 44919.108 33000 285.35133 -111577.1 0 -111503.37 4530.63 44924.915 Loop time of 11.6234 on 1 procs for 1000 steps with 2000 atoms Performance: 7.433 ns/day, 3.229 hours/ns, 86.034 timesteps/s 58.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.403 | 11.403 | 11.403 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046062 | 0.046062 | 0.046062 | 0.0 | 0.40 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1625 | 0.1625 | 0.1625 | 0.0 | 1.40 Other | | 0.01206 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8951 ave 8951 max 8951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 647110 ave 647110 max 647110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647110 Ave neighs/atom = 323.555 Neighbor list builds = 0 Dangerous builds = 0 44930.9694365711 ALL DONE Total wall time: 0:06:27