LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 Created orthogonal box = (0 0 0) to (28.665 28.665 28.665) 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.256 | 3.256 | 3.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -8632.0001 0 -8561.4206 3200.6989 23553.52 1000 261.43893 -8560.8059 0 -8493.2525 -119.9945 23753.88 Loop time of 2.64104 on 1 procs for 1000 steps with 2000 atoms Performance: 32.714 ns/day, 0.734 hours/ns, 378.638 timesteps/s 43.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4611 | 2.4611 | 2.4611 | 0.0 | 93.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010381 | 0.010381 | 0.010381 | 0.0 | 0.39 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.13675 | 0.13675 | 0.13675 | 0.0 | 5.18 Other | | 0.03284 | | | 1.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69778 ave 69778 max 69778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69778 Ave neighs/atom = 34.889 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 261.43893 -8560.8059 0 -8493.2525 -119.9945 23753.88 2000 275.11222 -8560.8554 0 -8489.7689 -2218.8335 23783.496 Loop time of 4.05385 on 1 procs for 1000 steps with 2000 atoms Performance: 21.313 ns/day, 1.126 hours/ns, 246.679 timesteps/s 36.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8088 | 3.8088 | 3.8088 | 0.0 | 93.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012144 | 0.012144 | 0.012144 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.22541 | 0.22541 | 0.22541 | 0.0 | 5.56 Other | | 0.007523 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3341 ave 3341 max 3341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73106 ave 73106 max 73106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73106 Ave neighs/atom = 36.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 275.11222 -8560.8554 0 -8489.7689 -2218.8335 23783.496 3000 270.69958 -8564.0789 0 -8494.1326 589.71301 23740.882 Loop time of 5.11321 on 1 procs for 1000 steps with 2000 atoms Performance: 16.897 ns/day, 1.420 hours/ns, 195.572 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.793 | 4.793 | 4.793 | 0.0 | 93.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026155 | 0.026155 | 0.026155 | 0.0 | 0.51 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.24144 | 0.24144 | 0.24144 | 0.0 | 4.72 Other | | 0.0526 | | | 1.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3322 ave 3322 max 3322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72999 ave 72999 max 72999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72999 Ave neighs/atom = 36.4995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 270.69958 -8564.0789 0 -8494.1326 589.71301 23740.882 4000 277.16264 -8561.1324 0 -8489.516 919.16445 23742.418 Loop time of 4.12579 on 1 procs for 1000 steps with 2000 atoms Performance: 20.941 ns/day, 1.146 hours/ns, 242.378 timesteps/s 37.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9358 | 3.9358 | 3.9358 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049467 | 0.049467 | 0.049467 | 0.0 | 1.20 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.13255 | 0.13255 | 0.13255 | 0.0 | 3.21 Other | | 0.007932 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3269 ave 3269 max 3269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73099 ave 73099 max 73099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73099 Ave neighs/atom = 36.5495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 277.16264 -8561.1324 0 -8489.516 919.16445 23742.418 5000 269.83018 -8562.9281 0 -8493.2064 -1949.9963 23773.339 Loop time of 4.36841 on 1 procs for 1000 steps with 2000 atoms Performance: 19.778 ns/day, 1.213 hours/ns, 228.916 timesteps/s 35.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.13 | 4.13 | 4.13 | 0.0 | 94.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09474 | 0.09474 | 0.09474 | 0.0 | 2.17 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.13579 | 0.13579 | 0.13579 | 0.0 | 3.11 Other | | 0.007882 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3349 ave 3349 max 3349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73085 ave 73085 max 73085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73085 Ave neighs/atom = 36.5425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 268.891318231874, Press = -37.4688910316543 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 269.83018 -8562.9281 0 -8493.2064 -1949.9963 23773.339 6000 264.37383 -8560.2082 0 -8491.8963 -1506.967 23775.175 Loop time of 2.84596 on 1 procs for 1000 steps with 2000 atoms Performance: 30.359 ns/day, 0.791 hours/ns, 351.376 timesteps/s 50.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7172 | 2.7172 | 2.7172 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027454 | 0.027454 | 0.027454 | 0.0 | 0.96 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.086071 | 0.086071 | 0.086071 | 0.0 | 3.02 Other | | 0.01519 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3283 ave 3283 max 3283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73035 ave 73035 max 73035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73035 Ave neighs/atom = 36.5175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.774903158833, Press = 58.460512439765 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 264.37383 -8560.2082 0 -8491.8963 -1506.967 23775.175 7000 270.56162 -8562.2755 0 -8492.3648 3973.7381 23701.042 Loop time of 3.06529 on 1 procs for 1000 steps with 2000 atoms Performance: 28.187 ns/day, 0.851 hours/ns, 326.233 timesteps/s 46.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8735 | 2.8735 | 2.8735 | 0.0 | 93.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01137 | 0.01137 | 0.01137 | 0.0 | 0.37 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.13585 | 0.13585 | 0.13585 | 0.0 | 4.43 Other | | 0.04453 | | | 1.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73035 ave 73035 max 73035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73035 Ave neighs/atom = 36.5175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.508557784996, Press = 52.1056937921047 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 270.56162 -8562.2755 0 -8492.3648 3973.7381 23701.042 8000 267.00805 -8561.9322 0 -8492.9397 1291.365 23734.322 Loop time of 3.26294 on 1 procs for 1000 steps with 2000 atoms Performance: 26.479 ns/day, 0.906 hours/ns, 306.472 timesteps/s 44.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1156 | 3.1156 | 3.1156 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0119 | 0.0119 | 0.0119 | 0.0 | 0.36 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.12803 | 0.12803 | 0.12803 | 0.0 | 3.92 Other | | 0.007437 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3357 ave 3357 max 3357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73182 ave 73182 max 73182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73182 Ave neighs/atom = 36.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.709056668501, Press = -3.93009048313682 Stting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 281.1011 -8559.1289 0 -8486.4949 -345.23766 23762.705 9000 297.56991 -8556.9614 0 -8480.072 -211.1309 23767.503 Loop time of 3.53451 on 1 procs for 1000 steps with 2000 atoms Performance: 24.445 ns/day, 0.982 hours/ns, 282.924 timesteps/s 42.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.327 | 3.327 | 3.327 | 0.0 | 94.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048122 | 0.048122 | 0.048122 | 0.0 | 1.36 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.15136 | 0.15136 | 0.15136 | 0.0 | 4.28 Other | | 0.007987 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73064 ave 73064 max 73064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73064 Ave neighs/atom = 36.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.61491100826, Press = 24.4648045070733 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 297.56991 -8556.9614 0 -8480.072 -211.1309 23767.503 10000 285.79754 -8555.8643 0 -8482.0168 893.11276 23755.578 Loop time of 3.60715 on 1 procs for 1000 steps with 2000 atoms Performance: 23.952 ns/day, 1.002 hours/ns, 277.227 timesteps/s 41.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3726 | 3.3726 | 3.3726 | 0.0 | 93.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065067 | 0.065067 | 0.065067 | 0.0 | 1.80 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.16116 | 0.16116 | 0.16116 | 0.0 | 4.47 Other | | 0.008284 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73076 ave 73076 max 73076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73076 Ave neighs/atom = 36.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.779185577088, Press = -3.50299695318986 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 285.79754 -8555.8643 0 -8482.0168 893.11276 23755.578 11000 289.22415 -8558.8701 0 -8484.1371 -135.77807 23763.009 Loop time of 3.36367 on 1 procs for 1000 steps with 2000 atoms Performance: 25.686 ns/day, 0.934 hours/ns, 297.294 timesteps/s 45.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1657 | 3.1657 | 3.1657 | 0.0 | 94.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040241 | 0.040241 | 0.040241 | 0.0 | 1.20 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.13103 | 0.13103 | 0.13103 | 0.0 | 3.90 Other | | 0.02673 | | | 0.79 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3362 ave 3362 max 3362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73060 ave 73060 max 73060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73060 Ave neighs/atom = 36.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.803040689176, Press = 8.04985951047306 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 289.22415 -8558.8701 0 -8484.1371 -135.77807 23763.009 12000 303.03759 -8557.6945 0 -8479.3923 -91.185876 23765.603 Loop time of 3.47881 on 1 procs for 1000 steps with 2000 atoms Performance: 24.836 ns/day, 0.966 hours/ns, 287.455 timesteps/s 45.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2286 | 3.2286 | 3.2286 | 0.0 | 92.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029202 | 0.029202 | 0.029202 | 0.0 | 0.84 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.20092 | 0.20092 | 0.20092 | 0.0 | 5.78 Other | | 0.02003 | | | 0.58 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3307 ave 3307 max 3307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73087 ave 73087 max 73087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73087 Ave neighs/atom = 36.5435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.868015773603, Press = 0.489450901861743 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 303.03759 -8557.6945 0 -8479.3923 -91.185876 23765.603 13000 292.03849 -8558.816 0 -8483.3559 -338.07869 23765.859 Loop time of 3.34913 on 1 procs for 1000 steps with 2000 atoms Performance: 25.798 ns/day, 0.930 hours/ns, 298.585 timesteps/s 47.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1805 | 3.1805 | 3.1805 | 0.0 | 94.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017192 | 0.017192 | 0.017192 | 0.0 | 0.51 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13862 | 0.13862 | 0.13862 | 0.0 | 4.14 Other | | 0.01278 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3347 ave 3347 max 3347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73014 ave 73014 max 73014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73014 Ave neighs/atom = 36.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.992086877175, Press = 4.05510742880162 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 292.03849 -8558.816 0 -8483.3559 -338.07869 23765.859 14000 294.88259 -8557.5739 0 -8481.3789 1058.73 23751.77 Loop time of 3.01234 on 1 procs for 1000 steps with 2000 atoms Performance: 28.682 ns/day, 0.837 hours/ns, 331.968 timesteps/s 47.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8765 | 2.8765 | 2.8765 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03557 | 0.03557 | 0.03557 | 0.0 | 0.98 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.16002 | 0.16002 | 0.16002 | 0.0 | 4.39 Other | | 0.03998 | | | 1.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73165 ave 73165 max 73165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73165 Ave neighs/atom = 36.5825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.136394816963, Press = 7.59111525662448 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 327.09372 -8552.693 0 -8468.1749 -878.48362 23788.226 15000 314.08112 -8553.0782 0 -8471.9224 -2086.6534 23800.783 Loop time of 3.63553 on 1 procs for 1000 steps with 2000 atoms Performance: 23.765 ns/day, 1.010 hours/ns, 275.063 timesteps/s 41.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4961 | 3.4961 | 3.4961 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032238 | 0.032238 | 0.032238 | 0.0 | 0.89 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.099185 | 0.099185 | 0.099185 | 0.0 | 2.73 Other | | 0.008041 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3320 ave 3320 max 3320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73090 ave 73090 max 73090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73090 Ave neighs/atom = 36.545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.890578515369, Press = -2.56971965368018 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 314.08112 -8553.0782 0 -8471.9224 -2086.6534 23800.783 16000 315.0971 -8552.429 0 -8471.0108 3326.8613 23737.554 Loop time of 3.60594 on 1 procs for 1000 steps with 2000 atoms Performance: 23.960 ns/day, 1.002 hours/ns, 277.320 timesteps/s 43.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4108 | 3.4108 | 3.4108 | 0.0 | 94.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024894 | 0.024894 | 0.024894 | 0.0 | 0.69 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.16227 | 0.16227 | 0.16227 | 0.0 | 4.50 Other | | 0.007994 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3280 ave 3280 max 3280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72974 ave 72974 max 72974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72974 Ave neighs/atom = 36.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.689675135007, Press = -3.50267424831118 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 315.0971 -8552.429 0 -8471.0108 3326.8613 23737.554 17000 319.06615 -8550.3273 0 -8467.8835 970.83432 23769.62 Loop time of 3.96686 on 1 procs for 1000 steps with 2000 atoms Performance: 21.780 ns/day, 1.14 hours/ns, 297.295 timesteps/s 45.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2517 | 3.2517 | 3.2517 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041455 | 0.041455 | 0.041455 | 0.0 | 1.23 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.061663 | 0.061663 | 0.061663 | 0.0 | 1.83 Other | | 0.008834 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3351 ave 3351 max 3351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73180 ave 73180 max 73180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73180 Ave neighs/atom = 36.59 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.646177606634, Press = 5.50604034244297 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 286.41059 -8556.3159 0 -8482.31 -1696.5833 23786.497 18000 297.40789 -8555.5021 0 -8478.6546 1080.3642 23756.454 Loop time of 3.35221 on 1 procs for 1000 steps with 2000 atoms Performance: 25.774 ns/day, 0.931 hours/ns, 298.311 timesteps/s 45.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2068 | 3.2068 | 3.2068 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024883 | 0.024883 | 0.024883 | 0.0 | 0.74 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11208 | 0.11208 | 0.11208 | 0.0 | 3.34 Other | | 0.008475 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3283 ave 3283 max 3283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72976 ave 72976 max 72976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72976 Ave neighs/atom = 36.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.857489897979, Press = -0.107227179793779 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 297.40789 -8555.5021 0 -8478.6546 1080.3642 23756.454 19000 296.22542 -8555.8802 0 -8479.3382 1.0937002 23769.224 Loop time of 3.69543 on 1 procs for 1000 steps with 2000 atoms Performance: 23.380 ns/day, 1.027 hours/ns, 270.605 timesteps/s 40.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4928 | 3.4928 | 3.4928 | 0.0 | 94.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032806 | 0.032806 | 0.032806 | 0.0 | 0.89 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.12857 | 0.12857 | 0.12857 | 0.0 | 3.48 Other | | 0.04125 | | | 1.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3308 ave 3308 max 3308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73072 ave 73072 max 73072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73072 Ave neighs/atom = 36.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.903040368872, Press = 1.5671562001425 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 322.86286 -8554.7086 0 -8471.2838 82.148002 23773.275 20000 311.57431 -8550.9438 0 -8470.4358 350.86573 23775.829 Loop time of 3.71531 on 1 procs for 1000 steps with 2000 atoms Performance: 23.255 ns/day, 1.032 hours/ns, 269.157 timesteps/s 42.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4974 | 3.4974 | 3.4974 | 0.0 | 94.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041319 | 0.041319 | 0.041319 | 0.0 | 1.11 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.14348 | 0.14348 | 0.14348 | 0.0 | 3.86 Other | | 0.03311 | | | 0.89 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3304 ave 3304 max 3304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72985 ave 72985 max 72985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72985 Ave neighs/atom = 36.4925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.619144584736, Press = 2.77662196772381 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 311.57431 -8550.9438 0 -8470.4358 350.86573 23775.829 21000 310.39036 -8554.8949 0 -8474.6928 -2517.358 23803.529 Loop time of 3.92024 on 1 procs for 1000 steps with 2000 atoms Performance: 22.039 ns/day, 1.089 hours/ns, 255.086 timesteps/s 40.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7345 | 3.7345 | 3.7345 | 0.0 | 95.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029937 | 0.029937 | 0.029937 | 0.0 | 0.76 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12314 | 0.12314 | 0.12314 | 0.0 | 3.14 Other | | 0.03264 | | | 0.83 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3294 ave 3294 max 3294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73096 ave 73096 max 73096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73096 Ave neighs/atom = 36.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.56260477336, Press = -0.942287841938178 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 310.39036 -8554.8949 0 -8474.6928 -2517.358 23803.529 22000 310.65647 -8551.0186 0 -8470.7478 2248.1615 23754.619 Loop time of 3.63424 on 1 procs for 1000 steps with 2000 atoms Performance: 23.774 ns/day, 1.010 hours/ns, 275.160 timesteps/s 43.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4233 | 3.4233 | 3.4233 | 0.0 | 94.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056746 | 0.056746 | 0.056746 | 0.0 | 1.56 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14589 | 0.14589 | 0.14589 | 0.0 | 4.01 Other | | 0.008319 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3280 ave 3280 max 3280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72984 ave 72984 max 72984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72984 Ave neighs/atom = 36.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.466393787612, Press = -3.32416479275484 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 310.65647 -8551.0186 0 -8470.7478 2248.1615 23754.619 23000 316.87525 -8553.3191 0 -8471.4413 1383.1301 23760.231 Loop time of 3.34294 on 1 procs for 1000 steps with 2000 atoms Performance: 25.846 ns/day, 0.929 hours/ns, 299.138 timesteps/s 47.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2141 | 3.2141 | 3.2141 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012964 | 0.012964 | 0.012964 | 0.0 | 0.39 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.10755 | 0.10755 | 0.10755 | 0.0 | 3.22 Other | | 0.008293 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3309 ave 3309 max 3309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73069 ave 73069 max 73069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73069 Ave neighs/atom = 36.5345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.282392446374, Press = 5.40484636389909 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 316.87525 -8553.3191 0 -8471.4413 1383.1301 23760.231 24000 309.08894 -8553.1706 0 -8473.3048 -2764.7332 23809.936 Loop time of 3.42932 on 1 procs for 1000 steps with 2000 atoms Performance: 25.195 ns/day, 0.953 hours/ns, 291.603 timesteps/s 44.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2514 | 3.2514 | 3.2514 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012493 | 0.012493 | 0.012493 | 0.0 | 0.36 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.15726 | 0.15726 | 0.15726 | 0.0 | 4.59 Other | | 0.008162 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3299 ave 3299 max 3299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73113 ave 73113 max 73113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73113 Ave neighs/atom = 36.5565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.238269313883, Press = 0.269426884601447 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 309.08894 -8553.1706 0 -8473.3048 -2764.7332 23809.936 25000 312.46864 -8551.2704 0 -8470.5313 1108.9246 23767.156 Loop time of 3.43258 on 1 procs for 1000 steps with 2000 atoms Performance: 25.171 ns/day, 0.953 hours/ns, 291.326 timesteps/s 48.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2773 | 3.2773 | 3.2773 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023129 | 0.023129 | 0.023129 | 0.0 | 0.67 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11174 | 0.11174 | 0.11174 | 0.0 | 3.26 Other | | 0.02039 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3246 ave 3246 max 3246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72917 ave 72917 max 72917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72917 Ave neighs/atom = 36.4585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.367784368942, Press = -1.5279733873993 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 312.46864 -8551.2704 0 -8470.5313 1108.9246 23767.156 26000 319.13945 -8551.3428 0 -8468.88 977.95925 23769.573 Loop time of 3.00497 on 1 procs for 1000 steps with 2000 atoms Performance: 28.752 ns/day, 0.835 hours/ns, 332.782 timesteps/s 55.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8595 | 2.8595 | 2.8595 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02258 | 0.02258 | 0.02258 | 0.0 | 0.75 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11433 | 0.11433 | 0.11433 | 0.0 | 3.80 Other | | 0.008538 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73078 ave 73078 max 73078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73078 Ave neighs/atom = 36.539 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.415304154954, Press = 2.15802839562073 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 319.13945 -8551.3428 0 -8468.88 977.95925 23769.573 27000 309.04458 -8552.4573 0 -8472.603 -1146.9001 23792.495 Loop time of 2.99718 on 1 procs for 1000 steps with 2000 atoms Performance: 28.827 ns/day, 0.833 hours/ns, 333.647 timesteps/s 55.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8625 | 2.8625 | 2.8625 | 0.0 | 95.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013703 | 0.013703 | 0.013703 | 0.0 | 0.46 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.096352 | 0.096352 | 0.096352 | 0.0 | 3.21 Other | | 0.02457 | | | 0.82 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3307 ave 3307 max 3307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73068 ave 73068 max 73068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73068 Ave neighs/atom = 36.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.545810428825, Press = 1.79872354596349 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 309.04458 -8552.4573 0 -8472.603 -1146.9001 23792.495 28000 320.733 -8552.5233 0 -8469.6488 -621.67266 23785.345 Loop time of 3.39528 on 1 procs for 1000 steps with 2000 atoms Performance: 25.447 ns/day, 0.943 hours/ns, 294.527 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 | 3.2467 | 3.2467 | 3.2467 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013791 | 0.013791 | 0.013791 | 0.0 | 0.41 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11888 | 0.11888 | 0.11888 | 0.0 | 3.50 Other | | 0.01591 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3309 ave 3309 max 3309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72975 ave 72975 max 72975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72975 Ave neighs/atom = 36.4875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.59213685317, Press = -1.21270147160872 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 320.733 -8552.5233 0 -8469.6488 -621.67266 23785.345 29000 312.97271 -8551.7241 0 -8470.8547 1728.9939 23757.971 Loop time of 2.85705 on 1 procs for 1000 steps with 2000 atoms Performance: 30.241 ns/day, 0.794 hours/ns, 350.012 timesteps/s 58.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7046 | 2.7046 | 2.7046 | 0.0 | 94.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034882 | 0.034882 | 0.034882 | 0.0 | 1.22 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.109 | 0.109 | 0.109 | 0.0 | 3.82 Other | | 0.008583 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3307 ave 3307 max 3307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73059 ave 73059 max 73059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73059 Ave neighs/atom = 36.5295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.45477956937, Press = 1.40694174844277 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 312.97271 -8551.7241 0 -8470.8547 1728.9939 23757.971 30000 301.46452 -8553.1108 0 -8475.2151 -2029.8383 23799.086 Loop time of 3.4461 on 1 procs for 1000 steps with 2000 atoms Performance: 25.072 ns/day, 0.957 hours/ns, 290.183 timesteps/s 48.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2569 | 3.2569 | 3.2569 | 0.0 | 94.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036124 | 0.036124 | 0.036124 | 0.0 | 1.05 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.13985 | 0.13985 | 0.13985 | 0.0 | 4.06 Other | | 0.01322 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3346 ave 3346 max 3346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73153 ave 73153 max 73153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73153 Ave neighs/atom = 36.5765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.395748988091, Press = 2.2115089912373 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 301.46452 -8553.1108 0 -8475.2151 -2029.8383 23799.086 31000 311.39136 -8549.6176 0 -8469.1569 -1694.7748 23803.437 Loop time of 3.31158 on 1 procs for 1000 steps with 2000 atoms Performance: 26.090 ns/day, 0.920 hours/ns, 301.971 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 | 3.1229 | 3.1229 | 3.1229 | 0.0 | 94.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065016 | 0.065016 | 0.065016 | 0.0 | 1.96 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.11115 | 0.11115 | 0.11115 | 0.0 | 3.36 Other | | 0.01245 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3296 ave 3296 max 3296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72978 ave 72978 max 72978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72978 Ave neighs/atom = 36.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.331253423336, Press = -3.34092216900968 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 311.39136 -8549.6176 0 -8469.1569 -1694.7748 23803.437 32000 310.82439 -8553.9302 0 -8473.616 3012.035 23737.726 Loop time of 3.37582 on 1 procs for 1000 steps with 2000 atoms Performance: 25.594 ns/day, 0.938 hours/ns, 296.225 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 | 3.2149 | 3.2149 | 3.2149 | 0.0 | 95.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021746 | 0.021746 | 0.021746 | 0.0 | 0.64 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11823 | 0.11823 | 0.11823 | 0.0 | 3.50 Other | | 0.02097 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3296 ave 3296 max 3296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73036 ave 73036 max 73036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73036 Ave neighs/atom = 36.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.294815055762, Press = 0.563334472796088 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 310.82439 -8553.9302 0 -8473.616 3012.035 23737.726 33000 318.77875 -8550.7847 0 -8468.4151 -294.47011 23786.861 Loop time of 3.3283 on 1 procs for 1000 steps with 2000 atoms Performance: 25.959 ns/day, 0.925 hours/ns, 300.453 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 | 3.1495 | 3.1495 | 3.1495 | 0.0 | 94.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03658 | 0.03658 | 0.03658 | 0.0 | 1.10 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13352 | 0.13352 | 0.13352 | 0.0 | 4.01 Other | | 0.00868 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3349 ave 3349 max 3349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73176 ave 73176 max 73176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73176 Ave neighs/atom = 36.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.300009183016, Press = 1.76282691774799 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 318.77875 -8550.7847 0 -8468.4151 -294.47011 23786.861 34000 311.11314 -8552.8501 0 -8472.4612 -1452.3269 23793.7 Loop time of 3.3613 on 1 procs for 1000 steps with 2000 atoms Performance: 25.704 ns/day, 0.934 hours/ns, 297.504 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 | 3.1981 | 3.1981 | 3.1981 | 0.0 | 95.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021661 | 0.021661 | 0.021661 | 0.0 | 0.64 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11988 | 0.11988 | 0.11988 | 0.0 | 3.57 Other | | 0.02162 | | | 0.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3335 ave 3335 max 3335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73027 ave 73027 max 73027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73027 Ave neighs/atom = 36.5135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.361729735794, Press = -0.267829979080152 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 311.11314 -8552.8501 0 -8472.4612 -1452.3269 23793.7 35000 324.45277 -8551.5464 0 -8467.7107 937.227 23771.043 Loop time of 3.4146 on 1 procs for 1000 steps with 2000 atoms Performance: 25.303 ns/day, 0.948 hours/ns, 292.860 timesteps/s 49.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.25 | 3.25 | 3.25 | 0.0 | 95.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029965 | 0.029965 | 0.029965 | 0.0 | 0.88 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.12586 | 0.12586 | 0.12586 | 0.0 | 3.69 Other | | 0.008728 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3305 ave 3305 max 3305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73040 ave 73040 max 73040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73040 Ave neighs/atom = 36.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.38813510934, Press = -0.972524744017432 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 324.45277 -8551.5464 0 -8467.7107 937.227 23771.043 36000 314.36687 -8553.1145 0 -8471.8849 2373.4637 23747.906 Loop time of 3.87015 on 1 procs for 1000 steps with 2000 atoms Performance: 22.325 ns/day, 1.075 hours/ns, 258.388 timesteps/s 43.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6883 | 3.6883 | 3.6883 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041252 | 0.041252 | 0.041252 | 0.0 | 1.07 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11191 | 0.11191 | 0.11191 | 0.0 | 2.89 Other | | 0.02872 | | | 0.74 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3292 ave 3292 max 3292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73085 ave 73085 max 73085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73085 Ave neighs/atom = 36.5425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.414298918319, Press = 1.73488519686526 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 314.36687 -8553.1145 0 -8471.8849 2373.4637 23747.906 37000 325.10389 -8553.2182 0 -8469.2143 -3156.6776 23817.772 Loop time of 3.4202 on 1 procs for 1000 steps with 2000 atoms Performance: 25.262 ns/day, 0.950 hours/ns, 292.380 timesteps/s 44.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2128 | 3.2128 | 3.2128 | 0.0 | 93.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040356 | 0.040356 | 0.040356 | 0.0 | 1.18 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.14273 | 0.14273 | 0.14273 | 0.0 | 4.17 Other | | 0.02432 | | | 0.71 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3310 ave 3310 max 3310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73111 ave 73111 max 73111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73111 Ave neighs/atom = 36.5555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.491058208904, Press = 1.27206873774466 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 325.10389 -8553.2182 0 -8469.2143 -3156.6776 23817.772 38000 322.98541 -8554.268 0 -8470.8115 -1314.1359 23793.115 Loop time of 3.60286 on 1 procs for 1000 steps with 2000 atoms Performance: 23.981 ns/day, 1.001 hours/ns, 277.557 timesteps/s 38.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3655 | 3.3655 | 3.3655 | 0.0 | 93.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031421 | 0.031421 | 0.031421 | 0.0 | 0.87 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.17852 | 0.17852 | 0.17852 | 0.0 | 4.96 Other | | 0.02736 | | | 0.76 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3282 ave 3282 max 3282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72937 ave 72937 max 72937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72937 Ave neighs/atom = 36.4685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.50418688587, Press = -2.80121863370401 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 322.98541 -8554.268 0 -8470.8115 -1314.1359 23793.115 39000 306.96331 -8553.3032 0 -8473.9866 2674.8229 23742.906 Loop time of 3.81169 on 1 procs for 1000 steps with 2000 atoms Performance: 22.667 ns/day, 1.059 hours/ns, 262.351 timesteps/s 36.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.657 | 3.657 | 3.657 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011386 | 0.011386 | 0.011386 | 0.0 | 0.30 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.13605 | 0.13605 | 0.13605 | 0.0 | 3.57 Other | | 0.007272 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3249 ave 3249 max 3249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72985 ave 72985 max 72985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72985 Ave neighs/atom = 36.4925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.512335147912, Press = 0.828415384326811 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 306.96331 -8553.3032 0 -8473.9866 2674.8229 23742.906 40000 307.32794 -8549.8946 0 -8470.4838 -671.34622 23791.208 Loop time of 3.50888 on 1 procs for 1000 steps with 2000 atoms Performance: 24.623 ns/day, 0.975 hours/ns, 284.991 timesteps/s 39.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2988 | 3.2988 | 3.2988 | 0.0 | 94.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027475 | 0.027475 | 0.027475 | 0.0 | 0.78 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17529 | 0.17529 | 0.17529 | 0.0 | 5.00 Other | | 0.007257 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73198 ave 73198 max 73198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73198 Ave neighs/atom = 36.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.432652188553, Press = 1.39403381784299 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 307.32794 -8549.8946 0 -8470.4838 -671.34622 23791.208 41000 301.57116 -8551.0589 0 -8473.1356 -718.76791 23789.196 Loop time of 3.69408 on 1 procs for 1000 steps with 2000 atoms Performance: 23.389 ns/day, 1.026 hours/ns, 270.703 timesteps/s 39.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6175 | 3.6175 | 3.6175 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011678 | 0.011678 | 0.011678 | 0.0 | 0.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.057403 | 0.057403 | 0.057403 | 0.0 | 1.55 Other | | 0.00753 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3270 ave 3270 max 3270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72963 ave 72963 max 72963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72963 Ave neighs/atom = 36.4815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.375723680913, Press = -0.663290660988547 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 301.57116 -8551.0589 0 -8473.1356 -718.76791 23789.196 42000 316.8287 -8551.6922 0 -8469.8265 2908.5015 23743.839 Loop time of 3.30106 on 1 procs for 1000 steps with 2000 atoms Performance: 26.173 ns/day, 0.917 hours/ns, 302.933 timesteps/s 42.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0795 | 3.0795 | 3.0795 | 0.0 | 93.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055809 | 0.055809 | 0.055809 | 0.0 | 1.69 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.14266 | 0.14266 | 0.14266 | 0.0 | 4.32 Other | | 0.02312 | | | 0.70 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73029 ave 73029 max 73029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73029 Ave neighs/atom = 36.5145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.3692954692, Press = -0.152432540755855 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 316.8287 -8551.6922 0 -8469.8265 2908.5015 23743.839 43000 299.02806 -8552.9603 0 -8475.6942 98.70484 23771.772 Loop time of 3.62835 on 1 procs for 1000 steps with 2000 atoms Performance: 23.813 ns/day, 1.008 hours/ns, 275.608 timesteps/s 39.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5148 | 3.5148 | 3.5148 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020048 | 0.020048 | 0.020048 | 0.0 | 0.55 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.073236 | 0.073236 | 0.073236 | 0.0 | 2.02 Other | | 0.02022 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3298 ave 3298 max 3298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73157 ave 73157 max 73157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73157 Ave neighs/atom = 36.5785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.324037035754, Press = 4.51459630829633 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 299.02806 -8552.9603 0 -8475.6942 98.70484 23771.772 44000 309.70818 -8551.0715 0 -8471.0457 -2495.9358 23811.964 Loop time of 3.5559 on 1 procs for 1000 steps with 2000 atoms Performance: 24.298 ns/day, 0.988 hours/ns, 281.223 timesteps/s 39.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.344 | 3.344 | 3.344 | 0.0 | 94.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012334 | 0.012334 | 0.012334 | 0.0 | 0.35 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.15768 | 0.15768 | 0.15768 | 0.0 | 4.43 Other | | 0.04185 | | | 1.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3303 ave 3303 max 3303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73061 ave 73061 max 73061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73061 Ave neighs/atom = 36.5305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.277826298016, Press = -0.358479068981947 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 309.70818 -8551.0715 0 -8471.0457 -2495.9358 23811.964 45000 325.73973 -8551.9206 0 -8467.7524 1224.4539 23765.991 Loop time of 3.15436 on 1 procs for 1000 steps with 2000 atoms Performance: 27.391 ns/day, 0.876 hours/ns, 317.022 timesteps/s 44.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9715 | 2.9715 | 2.9715 | 0.0 | 94.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019736 | 0.019736 | 0.019736 | 0.0 | 0.63 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.14351 | 0.14351 | 0.14351 | 0.0 | 4.55 Other | | 0.01963 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3320 ave 3320 max 3320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73013 ave 73013 max 73013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73013 Ave neighs/atom = 36.5065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.251179485966, Press = -0.590920568850956 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 325.73973 -8551.9206 0 -8467.7524 1224.4539 23765.991 46000 315.47451 -8553.4823 0 -8471.9665 683.28032 23767.892 Loop time of 3.25828 on 1 procs for 1000 steps with 2000 atoms Performance: 26.517 ns/day, 0.905 hours/ns, 306.910 timesteps/s 43.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1391 | 3.1391 | 3.1391 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022527 | 0.022527 | 0.022527 | 0.0 | 0.69 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.089007 | 0.089007 | 0.089007 | 0.0 | 2.73 Other | | 0.007592 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3301 ave 3301 max 3301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73082 ave 73082 max 73082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73082 Ave neighs/atom = 36.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.287051001131, Press = 1.65403416835448 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 315.47451 -8553.4823 0 -8471.9665 683.28032 23767.892 47000 312.88022 -8550.6425 0 -8469.7971 -1822.7764 23804.578 Loop time of 3.39492 on 1 procs for 1000 steps with 2000 atoms Performance: 25.450 ns/day, 0.943 hours/ns, 294.557 timesteps/s 40.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0713 | 3.0713 | 3.0713 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069643 | 0.069643 | 0.069643 | 0.0 | 2.05 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.21271 | 0.21271 | 0.21271 | 0.0 | 6.27 Other | | 0.04126 | | | 1.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3345 ave 3345 max 3345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73086 ave 73086 max 73086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73086 Ave neighs/atom = 36.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.341918214063, Press = 0.529376306701982 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 312.88022 -8550.6425 0 -8469.7971 -1822.7764 23804.578 48000 304.85626 -8551.5399 0 -8472.7678 1761.1747 23758.14 Loop time of 3.33448 on 1 procs for 1000 steps with 2000 atoms Performance: 25.911 ns/day, 0.926 hours/ns, 299.897 timesteps/s 42.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1901 | 3.1901 | 3.1901 | 0.0 | 95.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024346 | 0.024346 | 0.024346 | 0.0 | 0.73 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.10415 | 0.10415 | 0.10415 | 0.0 | 3.12 Other | | 0.01582 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3296 ave 3296 max 3296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73020 ave 73020 max 73020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73020 Ave neighs/atom = 36.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.286350351659, Press = -1.77841534764855 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 304.85626 -8551.5399 0 -8472.7678 1761.1747 23758.14 49000 311.42689 -8553.6019 0 -8473.132 3108.8249 23738.202 Loop time of 3.66196 on 1 procs for 1000 steps with 2000 atoms Performance: 23.594 ns/day, 1.017 hours/ns, 273.078 timesteps/s 42.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4634 | 3.4634 | 3.4634 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028975 | 0.028975 | 0.028975 | 0.0 | 0.79 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.16154 | 0.16154 | 0.16154 | 0.0 | 4.41 Other | | 0.007984 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3350 ave 3350 max 3350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73134 ave 73134 max 73134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73134 Ave neighs/atom = 36.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.273186513951, Press = 2.42903467179505 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 311.42689 -8553.6019 0 -8473.132 3108.8249 23738.202 50000 320.45652 -8549.1323 0 -8466.3292 -1464.5154 23804.608 Loop time of 4.2128 on 1 procs for 1000 steps with 2000 atoms Performance: 20.509 ns/day, 1.170 hours/ns, 237.372 timesteps/s 38.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0183 | 4.0183 | 4.0183 | 0.0 | 95.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034204 | 0.034204 | 0.034204 | 0.0 | 0.81 Output | 1.7166e-05 | 1.7 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.12474 | 0.12474 | 0.12474 | 0.0 | 3.29 Other | | 0.008166 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3301 ave 3301 max 3301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72985 ave 72985 max 72985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72985 Ave neighs/atom = 36.4925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.533935309421, Press = 1.95623524439021 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 276.79411 -8563.6625 0 -8492.1414 1220.9999 23735.957 51000 285.88033 -8561.8815 0 -8488.0126 1825.3188 23732.76 Loop time of 3.91093 on 1 procs for 1000 steps with 2000 atoms Performance: 22.092 ns/day, 1.086 hours/ns, 255.694 timesteps/s 40.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7194 | 3.7194 | 3.7194 | 0.0 | 95.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031462 | 0.031462 | 0.031462 | 0.0 | 0.80 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.1191 | 0.1191 | 0.1191 | 0.0 | 3.05 Other | | 0.04091 | | | 1.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3301 ave 3301 max 3301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73159 ave 73159 max 73159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73159 Ave neighs/atom = 36.5795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.570433538629, Press = 0.375561156333418 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 285.88033 -8561.8815 0 -8488.0126 1825.3188 23732.76 52000 271.98032 -8562.9871 0 -8492.7098 -1905.5458 23774.367 Loop time of 4.04004 on 1 procs for 1000 steps with 2000 atoms Performance: 21.386 ns/day, 1.122 hours/ns, 247.522 timesteps/s 39.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8402 | 3.8402 | 3.8402 | 0.0 | 95.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013212 | 0.013212 | 0.013212 | 0.0 | 0.33 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.16128 | 0.16128 | 0.16128 | 0.0 | 3.99 Other | | 0.02533 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3336 ave 3336 max 3336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73102 ave 73102 max 73102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73102 Ave neighs/atom = 36.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.622909740018, Press = -0.183114553205677 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 271.98032 -8562.9871 0 -8492.7098 -1905.5458 23774.367 53000 269.96766 -8560.2312 0 -8490.474 -501.78802 23762.391 Loop time of 3.82611 on 1 procs for 1000 steps with 2000 atoms Performance: 22.582 ns/day, 1.063 hours/ns, 261.362 timesteps/s 41.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6496 | 3.6496 | 3.6496 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024773 | 0.024773 | 0.024773 | 0.0 | 0.65 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.1076 | 0.1076 | 0.1076 | 0.0 | 2.81 Other | | 0.04416 | | | 1.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72987 ave 72987 max 72987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72987 Ave neighs/atom = 36.4935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.64823642147, Press = 1.7770450617101 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 269.96766 -8560.2312 0 -8490.474 -501.78802 23762.391 54000 275.22082 -8563.8459 0 -8492.7313 327.57714 23745.925 Loop time of 3.5351 on 1 procs for 1000 steps with 2000 atoms Performance: 24.441 ns/day, 0.982 hours/ns, 282.877 timesteps/s 45.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.331 | 3.331 | 3.331 | 0.0 | 94.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013118 | 0.013118 | 0.013118 | 0.0 | 0.37 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.18273 | 0.18273 | 0.18273 | 0.0 | 5.17 Other | | 0.008237 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72976 ave 72976 max 72976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72976 Ave neighs/atom = 36.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.666009917901, Press = 1.39735639178219 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 275.22082 -8563.8459 0 -8492.7313 327.57714 23745.925 55000 272.37688 -8561.7948 0 -8491.4151 1023.7456 23739.926 Loop time of 3.81942 on 1 procs for 1000 steps with 2000 atoms Performance: 22.621 ns/day, 1.061 hours/ns, 261.820 timesteps/s 38.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6656 | 3.6656 | 3.6656 | 0.0 | 95.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011866 | 0.011866 | 0.011866 | 0.0 | 0.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.13434 | 0.13434 | 0.13434 | 0.0 | 3.52 Other | | 0.007639 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3315 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73136 ave 73136 max 73136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73136 Ave neighs/atom = 36.568 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.674939802744, Press = 1.01070653775181 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 272.37688 -8561.7948 0 -8491.4151 1023.7456 23739.926 56000 271.44192 -8564.29 0 -8494.1518 24.825652 23746.68 Loop time of 3.28821 on 1 procs for 1000 steps with 2000 atoms Performance: 26.276 ns/day, 0.913 hours/ns, 304.117 timesteps/s 43.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1806 | 3.1806 | 3.1806 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011635 | 0.011635 | 0.011635 | 0.0 | 0.35 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.088596 | 0.088596 | 0.088596 | 0.0 | 2.69 Other | | 0.00741 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3365 ave 3365 max 3365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73091 ave 73091 max 73091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73091 Ave neighs/atom = 36.5455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.673432092993, Press = 0.507467239961092 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 271.44192 -8564.29 0 -8494.1518 24.825652 23746.68 57000 267.26932 -8560.716 0 -8491.656 -3192.7623 23793.856 Loop time of 3.57005 on 1 procs for 1000 steps with 2000 atoms Performance: 24.201 ns/day, 0.992 hours/ns, 280.108 timesteps/s 40.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4205 | 3.4205 | 3.4205 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011726 | 0.011726 | 0.011726 | 0.0 | 0.33 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11471 | 0.11471 | 0.11471 | 0.0 | 3.21 Other | | 0.0231 | | | 0.65 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3291 ave 3291 max 3291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73129 ave 73129 max 73129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73129 Ave neighs/atom = 36.5645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.664041942529, Press = 0.805453411503331 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 267.26932 -8560.716 0 -8491.656 -3192.7623 23793.856 58000 275.2226 -8560.3377 0 -8489.2227 245.67911 23753.952 Loop time of 3.71889 on 1 procs for 1000 steps with 2000 atoms Performance: 23.233 ns/day, 1.033 hours/ns, 268.897 timesteps/s 38.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5162 | 3.5162 | 3.5162 | 0.0 | 94.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011589 | 0.011589 | 0.011589 | 0.0 | 0.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.1685 | 0.1685 | 0.1685 | 0.0 | 4.53 Other | | 0.02263 | | | 0.61 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3287 ave 3287 max 3287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72969 ave 72969 max 72969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72969 Ave neighs/atom = 36.4845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.658423325172, Press = 2.38078946567324 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 275.2226 -8560.3377 0 -8489.2227 245.67911 23753.952 59000 271.37518 -8563.3396 0 -8493.2187 2214.0299 23721.303 Loop time of 3.80354 on 1 procs for 1000 steps with 2000 atoms Performance: 22.716 ns/day, 1.057 hours/ns, 262.913 timesteps/s 40.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6183 | 3.6183 | 3.6183 | 0.0 | 95.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013791 | 0.013791 | 0.013791 | 0.0 | 0.36 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.16349 | 0.16349 | 0.16349 | 0.0 | 4.30 Other | | 0.007913 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3288 ave 3288 max 3288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73081 ave 73081 max 73081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73081 Ave neighs/atom = 36.5405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.698287938113, Press = 1.17162979230539 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 271.37518 -8563.3396 0 -8493.2187 2214.0299 23721.303 60000 284.62118 -8561.8053 0 -8488.2617 96.636851 23754.661 Loop time of 3.18072 on 1 procs for 1000 steps with 2000 atoms Performance: 27.164 ns/day, 0.884 hours/ns, 314.395 timesteps/s 46.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0041 | 3.0041 | 3.0041 | 0.0 | 94.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049456 | 0.049456 | 0.049456 | 0.0 | 1.55 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.11946 | 0.11946 | 0.11946 | 0.0 | 3.76 Other | | 0.007671 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73233 ave 73233 max 73233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73233 Ave neighs/atom = 36.6165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.746700041282, Press = 0.307723449869002 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 284.62118 -8561.8053 0 -8488.2617 96.636851 23754.661 61000 277.79328 -8562.2951 0 -8490.5158 -521.86385 23759.398 Loop time of 3.29823 on 1 procs for 1000 steps with 2000 atoms Performance: 26.196 ns/day, 0.916 hours/ns, 303.192 timesteps/s 44.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1039 | 3.1039 | 3.1039 | 0.0 | 94.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048177 | 0.048177 | 0.048177 | 0.0 | 1.46 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.13239 | 0.13239 | 0.13239 | 0.0 | 4.01 Other | | 0.01374 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3370 ave 3370 max 3370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73090 ave 73090 max 73090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73090 Ave neighs/atom = 36.545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.76707523054, Press = 0.804842366516024 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 277.79328 -8562.2951 0 -8490.5158 -521.86385 23759.398 62000 267.36255 -8562.4769 0 -8493.3928 -100.78618 23751.335 Loop time of 3.7083 on 1 procs for 1000 steps with 2000 atoms Performance: 23.299 ns/day, 1.030 hours/ns, 269.665 timesteps/s 39.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5299 | 3.5299 | 3.5299 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031178 | 0.031178 | 0.031178 | 0.0 | 0.84 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.11504 | 0.11504 | 0.11504 | 0.0 | 3.10 Other | | 0.03212 | | | 0.87 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3358 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73090 ave 73090 max 73090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73090 Ave neighs/atom = 36.545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.771820494959, Press = 0.964477461338122 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 267.36255 -8562.4769 0 -8493.3928 -100.78618 23751.335 63000 268.44336 -8560.8591 0 -8491.4957 642.75076 23745.193 Loop time of 4.41425 on 1 procs for 1000 steps with 2000 atoms Performance: 19.573 ns/day, 1.226 hours/ns, 226.539 timesteps/s 38.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1989 | 4.1989 | 4.1989 | 0.0 | 95.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041658 | 0.041658 | 0.041658 | 0.0 | 0.94 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.16511 | 0.16511 | 0.16511 | 0.0 | 3.74 Other | | 0.008562 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3306 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73063 ave 73063 max 73063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73063 Ave neighs/atom = 36.5315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.731420843772, Press = 1.03511391060102 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 268.44336 -8560.8591 0 -8491.4957 642.75076 23745.193 64000 277.50701 -8564.3321 0 -8492.6268 601.15695 23741.002 Loop time of 3.86089 on 1 procs for 1000 steps with 2000 atoms Performance: 22.378 ns/day, 1.072 hours/ns, 259.008 timesteps/s 38.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6612 | 3.6612 | 3.6612 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011908 | 0.011908 | 0.011908 | 0.0 | 0.31 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.13899 | 0.13899 | 0.13899 | 0.0 | 3.60 Other | | 0.04873 | | | 1.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3343 ave 3343 max 3343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73072 ave 73072 max 73072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73072 Ave neighs/atom = 36.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.733592812591, Press = 0.556378558732208 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 277.50701 -8564.3321 0 -8492.6268 601.15695 23741.002 65000 272.51611 -8560.1981 0 -8489.7824 -888.70304 23766.234 Loop time of 3.74595 on 1 procs for 1000 steps with 2000 atoms Performance: 23.065 ns/day, 1.041 hours/ns, 266.955 timesteps/s 44.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5789 | 3.5789 | 3.5789 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013552 | 0.013552 | 0.013552 | 0.0 | 0.36 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.14477 | 0.14477 | 0.14477 | 0.0 | 3.86 Other | | 0.008686 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73061 ave 73061 max 73061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73061 Ave neighs/atom = 36.5305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.76529856492, Press = 0.418067569310695 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 272.51611 -8560.1981 0 -8489.7824 -888.70304 23766.234 66000 265.69291 -8562.2012 0 -8493.5486 -598.16921 23757.218 Loop time of 3.19652 on 1 procs for 1000 steps with 2000 atoms Performance: 27.029 ns/day, 0.888 hours/ns, 312.840 timesteps/s 48.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9648 | 2.9648 | 2.9648 | 0.0 | 92.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012368 | 0.012368 | 0.012368 | 0.0 | 0.39 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.20345 | 0.20345 | 0.20345 | 0.0 | 6.36 Other | | 0.01587 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3302 ave 3302 max 3302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73084 ave 73084 max 73084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73084 Ave neighs/atom = 36.542 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.799999471494, Press = 1.34841973043756 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 265.69291 -8562.2012 0 -8493.5486 -598.16921 23757.218 67000 270.74328 -8561.4976 0 -8491.54 2129.1753 23725.319 Loop time of 4.28369 on 1 procs for 1000 steps with 2000 atoms Performance: 20.170 ns/day, 1.190 hours/ns, 233.443 timesteps/s 37.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0894 | 4.0894 | 4.0894 | 0.0 | 95.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033089 | 0.033089 | 0.033089 | 0.0 | 0.77 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.14833 | 0.14833 | 0.14833 | 0.0 | 3.46 Other | | 0.01282 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3320 ave 3320 max 3320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73109 ave 73109 max 73109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73109 Ave neighs/atom = 36.5545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.809390044106, Press = 1.06328178740915 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 270.74328 -8561.4976 0 -8491.54 2129.1753 23725.319 68000 266.28996 -8563.9823 0 -8495.1754 211.62808 23743.588 Loop time of 3.2817 on 1 procs for 1000 steps with 2000 atoms Performance: 26.328 ns/day, 0.912 hours/ns, 304.720 timesteps/s 48.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1299 | 3.1299 | 3.1299 | 0.0 | 95.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024913 | 0.024913 | 0.024913 | 0.0 | 0.76 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11843 | 0.11843 | 0.11843 | 0.0 | 3.61 Other | | 0.00842 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73150 ave 73150 max 73150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73150 Ave neighs/atom = 36.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.805432135944, Press = -0.642834631293283 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 266.28996 -8563.9823 0 -8495.1754 211.62808 23743.588 69000 268.80482 -8559.7749 0 -8490.3182 -2866.7843 23790.82 Loop time of 4.21193 on 1 procs for 1000 steps with 2000 atoms Performance: 20.513 ns/day, 1.170 hours/ns, 237.421 timesteps/s 37.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.96 | 3.96 | 3.96 | 0.0 | 94.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067051 | 0.067051 | 0.067051 | 0.0 | 1.59 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.17624 | 0.17624 | 0.17624 | 0.0 | 4.18 Other | | 0.008672 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3323 ave 3323 max 3323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73040 ave 73040 max 73040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73040 Ave neighs/atom = 36.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.774377697652, Press = 0.578409557002262 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 268.80482 -8559.7749 0 -8490.3182 -2866.7843 23790.82 70000 262.08477 -8564.5084 0 -8496.7881 80.817471 23745.496 Loop time of 4.27731 on 1 procs for 1000 steps with 2000 atoms Performance: 20.200 ns/day, 1.188 hours/ns, 233.792 timesteps/s 35.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1158 | 4.1158 | 4.1158 | 0.0 | 96.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032362 | 0.032362 | 0.032362 | 0.0 | 0.76 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.091364 | 0.091364 | 0.091364 | 0.0 | 2.14 Other | | 0.03781 | | | 0.88 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3302 ave 3302 max 3302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73019 ave 73019 max 73019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73019 Ave neighs/atom = 36.5095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.758700038619, Press = 1.25140426620118 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 262.08477 -8564.5084 0 -8496.7881 80.817471 23745.496 71000 270.00002 -8560.5273 0 -8490.7617 831.8295 23744.217 Loop time of 2.56519 on 1 procs for 1000 steps with 2000 atoms Performance: 33.682 ns/day, 0.713 hours/ns, 389.834 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 | 2.4404 | 2.4404 | 2.4404 | 0.0 | 95.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013914 | 0.013914 | 0.013914 | 0.0 | 0.54 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.088171 | 0.088171 | 0.088171 | 0.0 | 3.44 Other | | 0.02271 | | | 0.89 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3328 ave 3328 max 3328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73101 ave 73101 max 73101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73101 Ave neighs/atom = 36.5505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.739203670332, Press = 0.806762030828174 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 270.00002 -8560.5273 0 -8490.7617 831.8295 23744.217 72000 265.64537 -8563.5202 0 -8494.8798 417.95086 23742.679 Loop time of 3.31923 on 1 procs for 1000 steps with 2000 atoms Performance: 26.030 ns/day, 0.922 hours/ns, 301.275 timesteps/s 46.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1395 | 3.1395 | 3.1395 | 0.0 | 94.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024917 | 0.024917 | 0.024917 | 0.0 | 0.75 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.14673 | 0.14673 | 0.14673 | 0.0 | 4.42 Other | | 0.008018 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73126 ave 73126 max 73126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73126 Ave neighs/atom = 36.563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.714073207307, Press = 0.660490124143558 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 265.64537 -8563.5202 0 -8494.8798 417.95086 23742.679 73000 277.73146 -8564.0572 0 -8492.2939 -527.33434 23755.559 Loop time of 3.27763 on 1 procs for 1000 steps with 2000 atoms Performance: 26.360 ns/day, 0.910 hours/ns, 305.098 timesteps/s 47.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0335 | 3.0335 | 3.0335 | 0.0 | 92.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068686 | 0.068686 | 0.068686 | 0.0 | 2.10 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.15524 | 0.15524 | 0.15524 | 0.0 | 4.74 Other | | 0.02018 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3268 ave 3268 max 3268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72993 ave 72993 max 72993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72993 Ave neighs/atom = 36.4965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.724392136168, Press = 0.235388455012075 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 277.73146 -8564.0572 0 -8492.2939 -527.33434 23755.559 74000 262.88759 -8559.9927 0 -8492.0649 -1165.0608 23769.642 Loop time of 3.32164 on 1 procs for 1000 steps with 2000 atoms Performance: 26.011 ns/day, 0.923 hours/ns, 301.056 timesteps/s 47.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1696 | 3.1696 | 3.1696 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012605 | 0.012605 | 0.012605 | 0.0 | 0.38 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11751 | 0.11751 | 0.11751 | 0.0 | 3.54 Other | | 0.02193 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3259 ave 3259 max 3259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73069 ave 73069 max 73069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73069 Ave neighs/atom = 36.5345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.738052858324, Press = 0.769295012730479 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 262.88759 -8559.9927 0 -8492.0649 -1165.0608 23769.642 75000 273.14524 -8562.1602 0 -8491.5819 1079.324 23739.067 Loop time of 3.25612 on 1 procs for 1000 steps with 2000 atoms Performance: 26.535 ns/day, 0.904 hours/ns, 307.114 timesteps/s 48.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0816 | 3.0816 | 3.0816 | 0.0 | 94.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047029 | 0.047029 | 0.047029 | 0.0 | 1.44 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.10715 | 0.10715 | 0.10715 | 0.0 | 3.29 Other | | 0.0203 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3286 ave 3286 max 3286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73060 ave 73060 max 73060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73060 Ave neighs/atom = 36.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.78754509075, Press = 1.34482016829358 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 273.14524 -8562.1602 0 -8491.5819 1079.324 23739.067 76000 274.58981 -8560.8176 0 -8489.866 2291.3465 23726.181 Loop time of 3.29668 on 1 procs for 1000 steps with 2000 atoms Performance: 26.208 ns/day, 0.916 hours/ns, 303.335 timesteps/s 47.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1098 | 3.1098 | 3.1098 | 0.0 | 94.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041829 | 0.041829 | 0.041829 | 0.0 | 1.27 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.13623 | 0.13623 | 0.13623 | 0.0 | 4.13 Other | | 0.00882 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73115 ave 73115 max 73115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73115 Ave neighs/atom = 36.5575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.797206671934, Press = 0.399194728559242 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 274.58981 -8560.8176 0 -8489.866 2291.3465 23726.181 77000 266.64367 -8564.3942 0 -8495.4959 -1886.1629 23769.352 Loop time of 3.71706 on 1 procs for 1000 steps with 2000 atoms Performance: 23.244 ns/day, 1.033 hours/ns, 269.030 timesteps/s 42.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.54 | 3.54 | 3.54 | 0.0 | 95.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027264 | 0.027264 | 0.027264 | 0.0 | 0.73 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.12757 | 0.12757 | 0.12757 | 0.0 | 3.43 Other | | 0.02219 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3320 ave 3320 max 3320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73143 ave 73143 max 73143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73143 Ave neighs/atom = 36.5715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.792758697619, Press = -0.507542680332418 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 266.64367 -8564.3942 0 -8495.4959 -1886.1629 23769.352 78000 277.8136 -8563.2605 0 -8491.476 -5518.1148 23818.618 Loop time of 3.58499 on 1 procs for 1000 steps with 2000 atoms Performance: 24.100 ns/day, 0.996 hours/ns, 278.941 timesteps/s 43.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4274 | 3.4274 | 3.4274 | 0.0 | 95.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026064 | 0.026064 | 0.026064 | 0.0 | 0.73 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11472 | 0.11472 | 0.11472 | 0.0 | 3.20 Other | | 0.0168 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3307 ave 3307 max 3307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73027 ave 73027 max 73027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73027 Ave neighs/atom = 36.5135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.784920178218, Press = 1.4190240641225 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 277.8136 -8563.2605 0 -8491.476 -5518.1148 23818.618 79000 277.10965 -8562.8217 0 -8491.219 1169.4565 23736.771 Loop time of 3.70954 on 1 procs for 1000 steps with 2000 atoms Performance: 23.291 ns/day, 1.030 hours/ns, 269.575 timesteps/s 42.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.529 | 3.529 | 3.529 | 0.0 | 95.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0451 | 0.0451 | 0.0451 | 0.0 | 1.22 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.097863 | 0.097863 | 0.097863 | 0.0 | 2.64 Other | | 0.03756 | | | 1.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3321 ave 3321 max 3321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72952 ave 72952 max 72952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72952 Ave neighs/atom = 36.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.756435749449, Press = 1.40072355322449 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 277.10965 -8562.8217 0 -8491.219 1169.4565 23736.771 80000 273.65514 -8563.4878 0 -8492.7777 1120.8571 23735.295 Loop time of 3.81698 on 1 procs for 1000 steps with 2000 atoms Performance: 22.636 ns/day, 1.060 hours/ns, 261.987 timesteps/s 41.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7067 | 3.7067 | 3.7067 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012737 | 0.012737 | 0.012737 | 0.0 | 0.33 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.089281 | 0.089281 | 0.089281 | 0.0 | 2.34 Other | | 0.008225 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3347 ave 3347 max 3347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73146 ave 73146 max 73146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73146 Ave neighs/atom = 36.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.765822620712, Press = 0.364346355677681 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 273.65514 -8563.4878 0 -8492.7777 1120.8571 23735.295 81000 281.05803 -8562.2287 0 -8489.6059 -1656.4294 23773.56 Loop time of 3.13124 on 1 procs for 1000 steps with 2000 atoms Performance: 27.593 ns/day, 0.870 hours/ns, 319.363 timesteps/s 45.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0136 | 3.0136 | 3.0136 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011589 | 0.011589 | 0.011589 | 0.0 | 0.37 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.098553 | 0.098553 | 0.098553 | 0.0 | 3.15 Other | | 0.0075 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73158 ave 73158 max 73158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73158 Ave neighs/atom = 36.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.794932785199, Press = 0.117796823482779 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 281.05803 -8562.2287 0 -8489.6059 -1656.4294 23773.56 82000 272.65899 -8562.8 0 -8492.3473 -1748.5659 23771.408 Loop time of 3.15162 on 1 procs for 1000 steps with 2000 atoms Performance: 27.414 ns/day, 0.875 hours/ns, 317.297 timesteps/s 44.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0294 | 3.0294 | 3.0294 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011258 | 0.011258 | 0.011258 | 0.0 | 0.36 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.10364 | 0.10364 | 0.10364 | 0.0 | 3.29 Other | | 0.007321 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3309 ave 3309 max 3309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73033 ave 73033 max 73033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73033 Ave neighs/atom = 36.5165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.811229144864, Press = 1.14874071175511 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 272.65899 -8562.8 0 -8492.3473 -1748.5659 23771.408 83000 268.90859 -8560.4329 0 -8490.9493 3290.3197 23715.531 Loop time of 3.12506 on 1 procs for 1000 steps with 2000 atoms Performance: 27.647 ns/day, 0.868 hours/ns, 319.994 timesteps/s 45.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9157 | 2.9157 | 2.9157 | 0.0 | 93.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040699 | 0.040699 | 0.040699 | 0.0 | 1.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.16126 | 0.16126 | 0.16126 | 0.0 | 5.16 Other | | 0.007407 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3345 ave 3345 max 3345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73091 ave 73091 max 73091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73091 Ave neighs/atom = 36.5455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.823440943757, Press = 1.72601925243086 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 268.90859 -8560.4329 0 -8490.9493 3290.3197 23715.531 84000 272.60364 -8565.4891 0 -8495.0508 2632.9232 23712.166 Loop time of 3.43645 on 1 procs for 1000 steps with 2000 atoms Performance: 25.142 ns/day, 0.955 hours/ns, 290.998 timesteps/s 43.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2359 | 3.2359 | 3.2359 | 0.0 | 94.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036748 | 0.036748 | 0.036748 | 0.0 | 1.07 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.15603 | 0.15603 | 0.15603 | 0.0 | 4.54 Other | | 0.00779 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3357 ave 3357 max 3357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73193 ave 73193 max 73193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73193 Ave neighs/atom = 36.5965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.814475774651, Press = 0.16216216257753 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 272.60364 -8565.4891 0 -8495.0508 2632.9232 23712.166 85000 280.81176 -8562.1031 0 -8489.5439 -1342.787 23770.364 Loop time of 3.48461 on 1 procs for 1000 steps with 2000 atoms Performance: 24.795 ns/day, 0.968 hours/ns, 286.976 timesteps/s 48.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2232 | 3.2232 | 3.2232 | 0.0 | 92.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029397 | 0.029397 | 0.029397 | 0.0 | 0.84 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.22326 | 0.22326 | 0.22326 | 0.0 | 6.41 Other | | 0.00873 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73173 ave 73173 max 73173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73173 Ave neighs/atom = 36.5865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.802322382813, Press = 0.268389389784317 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 280.81176 -8562.1031 0 -8489.5439 -1342.787 23770.364 86000 272.78004 -8562.7362 0 -8492.2522 -1488.859 23769.363 Loop time of 3.49996 on 1 procs for 1000 steps with 2000 atoms Performance: 24.686 ns/day, 0.972 hours/ns, 285.717 timesteps/s 48.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2598 | 3.2598 | 3.2598 | 0.0 | 93.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03015 | 0.03015 | 0.03015 | 0.0 | 0.86 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.1856 | 0.1856 | 0.1856 | 0.0 | 5.30 Other | | 0.02443 | | | 0.70 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73084 ave 73084 max 73084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73084 Ave neighs/atom = 36.542 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.812554148945, Press = 0.988351069595661 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 272.78004 -8562.7362 0 -8492.2522 -1488.859 23769.363 87000 277.93361 -8560.0108 0 -8488.1952 1556.1094 23738.144 Loop time of 3.3601 on 1 procs for 1000 steps with 2000 atoms Performance: 25.713 ns/day, 0.933 hours/ns, 297.610 timesteps/s 48.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1818 | 3.1818 | 3.1818 | 0.0 | 94.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05531 | 0.05531 | 0.05531 | 0.0 | 1.65 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11005 | 0.11005 | 0.11005 | 0.0 | 3.28 Other | | 0.01294 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3373 ave 3373 max 3373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73038 ave 73038 max 73038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73038 Ave neighs/atom = 36.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.846107511239, Press = 1.18404276485184 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 277.93361 -8560.0108 0 -8488.1952 1556.1094 23738.144 88000 275.31123 -8561.3721 0 -8490.2341 2371.1846 23724.392 Loop time of 2.98608 on 1 procs for 1000 steps with 2000 atoms Performance: 28.934 ns/day, 0.829 hours/ns, 334.888 timesteps/s 48.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8335 | 2.8335 | 2.8335 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01167 | 0.01167 | 0.01167 | 0.0 | 0.39 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.13351 | 0.13351 | 0.13351 | 0.0 | 4.47 Other | | 0.007394 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73075 ave 73075 max 73075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73075 Ave neighs/atom = 36.5375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.853466100223, Press = 0.144478366635821 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 275.31123 -8561.3721 0 -8490.2341 2371.1846 23724.392 89000 271.50729 -8563.1389 0 -8492.9839 -3656.5344 23795.363 Loop time of 2.69391 on 1 procs for 1000 steps with 2000 atoms Performance: 32.072 ns/day, 0.748 hours/ns, 371.208 timesteps/s 51.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5617 | 2.5617 | 2.5617 | 0.0 | 95.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011512 | 0.011512 | 0.011512 | 0.0 | 0.43 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.084291 | 0.084291 | 0.084291 | 0.0 | 3.13 Other | | 0.03636 | | | 1.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73056 ave 73056 max 73056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73056 Ave neighs/atom = 36.528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.875328173427, Press = -0.583244099248716 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 271.50729 -8563.1389 0 -8492.9839 -3656.5344 23795.363 90000 278.17451 -8561.3593 0 -8489.4815 -1952.423 23778.542 Loop time of 2.72136 on 1 procs for 1000 steps with 2000 atoms Performance: 31.749 ns/day, 0.756 hours/ns, 367.464 timesteps/s 51.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5383 | 2.5383 | 2.5383 | 0.0 | 93.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023846 | 0.023846 | 0.023846 | 0.0 | 0.88 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15191 | 0.15191 | 0.15191 | 0.0 | 5.58 Other | | 0.007236 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72875 ave 72875 max 72875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72875 Ave neighs/atom = 36.4375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.905569023216, Press = 1.02079222719528 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 278.17451 -8561.3593 0 -8489.4815 -1952.423 23778.542 91000 274.79456 -8564.7528 0 -8493.7483 851.82248 23736.877 Loop time of 2.76095 on 1 procs for 1000 steps with 2000 atoms Performance: 31.294 ns/day, 0.767 hours/ns, 362.194 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 | 2.6474 | 2.6474 | 2.6474 | 0.0 | 95.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012659 | 0.012659 | 0.012659 | 0.0 | 0.46 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.092814 | 0.092814 | 0.092814 | 0.0 | 3.36 Other | | 0.008035 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3307 ave 3307 max 3307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72990 ave 72990 max 72990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72990 Ave neighs/atom = 36.495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.927928495726, Press = 1.08205513166054 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 274.79456 -8564.7528 0 -8493.7483 851.82248 23736.877 92000 269.252 -8561.1894 0 -8491.6171 1213.9888 23737.75 Loop time of 3.18396 on 1 procs for 1000 steps with 2000 atoms Performance: 27.136 ns/day, 0.884 hours/ns, 314.074 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 | 2.9683 | 2.9683 | 2.9683 | 0.0 | 93.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012936 | 0.012936 | 0.012936 | 0.0 | 0.41 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.14074 | 0.14074 | 0.14074 | 0.0 | 4.42 Other | | 0.062 | | | 1.95 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3292 ave 3292 max 3292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73086 ave 73086 max 73086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73086 Ave neighs/atom = 36.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.922745575254, Press = 0.357245640499714 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 269.252 -8561.1894 0 -8491.6171 1213.9888 23737.75 93000 277.80483 -8563.3442 0 -8491.5619 -2163.6669 23776.314 Loop time of 3.18997 on 1 procs for 1000 steps with 2000 atoms Performance: 27.085 ns/day, 0.886 hours/ns, 313.483 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 | 3.0086 | 3.0086 | 3.0086 | 0.0 | 94.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048611 | 0.048611 | 0.048611 | 0.0 | 1.52 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.10052 | 0.10052 | 0.10052 | 0.0 | 3.15 Other | | 0.03218 | | | 1.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3296 ave 3296 max 3296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73081 ave 73081 max 73081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73081 Ave neighs/atom = 36.5405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.900105664467, Press = 0.0928051042985413 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 277.80483 -8563.3442 0 -8491.5619 -2163.6669 23776.314 94000 265.28206 -8562.4967 0 -8493.9501 -3666.1597 23795.208 Loop time of 3.07426 on 1 procs for 1000 steps with 2000 atoms Performance: 28.104 ns/day, 0.854 hours/ns, 325.281 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 | 2.9145 | 2.9145 | 2.9145 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012374 | 0.012374 | 0.012374 | 0.0 | 0.40 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.13956 | 0.13956 | 0.13956 | 0.0 | 4.54 Other | | 0.00785 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3303 ave 3303 max 3303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72965 ave 72965 max 72965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72965 Ave neighs/atom = 36.4825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.908747433972, Press = 1.47304022314307 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 265.28206 -8562.4967 0 -8493.9501 -3666.1597 23795.208 95000 278.01508 -8562.8039 0 -8490.9673 1480.5281 23733.309 Loop time of 2.6916 on 1 procs for 1000 steps with 2000 atoms Performance: 32.100 ns/day, 0.748 hours/ns, 371.526 timesteps/s 57.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5244 | 2.5244 | 2.5244 | 0.0 | 93.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028208 | 0.028208 | 0.028208 | 0.0 | 1.05 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.10602 | 0.10602 | 0.10602 | 0.0 | 3.94 Other | | 0.03293 | | | 1.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3309 ave 3309 max 3309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72990 ave 72990 max 72990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72990 Ave neighs/atom = 36.495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.932935192191, Press = 1.02545917545588 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 278.01508 -8562.8039 0 -8490.9673 1480.5281 23733.309 96000 269.79418 -8560.6079 0 -8490.8955 873.9905 23742.508 Loop time of 2.32379 on 1 procs for 1000 steps with 2000 atoms Performance: 37.181 ns/day, 0.645 hours/ns, 430.332 timesteps/s 67.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2152 | 2.2152 | 2.2152 | 0.0 | 95.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013018 | 0.013018 | 0.013018 | 0.0 | 0.56 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.087438 | 0.087438 | 0.087438 | 0.0 | 3.76 Other | | 0.008117 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3329 ave 3329 max 3329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73100 ave 73100 max 73100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73100 Ave neighs/atom = 36.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.950509341125, Press = 0.443016024401211 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 269.79418 -8560.6079 0 -8490.8955 873.9905 23742.508 97000 270.17389 -8562.8086 0 -8492.998 -1672.7348 23771.175 Loop time of 2.8489 on 1 procs for 1000 steps with 2000 atoms Performance: 30.327 ns/day, 0.791 hours/ns, 351.013 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 | 2.7201 | 2.7201 | 2.7201 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011541 | 0.011541 | 0.011541 | 0.0 | 0.41 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10993 | 0.10993 | 0.10993 | 0.0 | 3.86 Other | | 0.007338 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3358 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73110 ave 73110 max 73110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73110 Ave neighs/atom = 36.555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.978029877843, Press = 0.338013214699626 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 270.17389 -8562.8086 0 -8492.998 -1672.7348 23771.175 98000 279.13831 -8561.5572 0 -8489.4303 -1063.6501 23767.755 Loop time of 2.92695 on 1 procs for 1000 steps with 2000 atoms Performance: 29.519 ns/day, 0.813 hours/ns, 341.653 timesteps/s 49.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8074 | 2.8074 | 2.8074 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027443 | 0.027443 | 0.027443 | 0.0 | 0.94 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.08467 | 0.08467 | 0.08467 | 0.0 | 2.89 Other | | 0.007469 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73004 ave 73004 max 73004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73004 Ave neighs/atom = 36.502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.993606112269, Press = 1.25766582762937 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 279.13831 -8561.5572 0 -8489.4303 -1063.6501 23767.755 99000 273.60809 -8563.8458 0 -8493.1479 3423.7739 23705.119 Loop time of 1.96357 on 1 procs for 1000 steps with 2000 atoms Performance: 44.001 ns/day, 0.545 hours/ns, 509.276 timesteps/s 77.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8689 | 1.8689 | 1.8689 | 0.0 | 95.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012644 | 0.012644 | 0.012644 | 0.0 | 0.64 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.074077 | 0.074077 | 0.074077 | 0.0 | 3.77 Other | | 0.007916 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3356 ave 3356 max 3356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73050 ave 73050 max 73050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73050 Ave neighs/atom = 36.525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.993539865397, Press = 1.15635124425543 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.26 | 3.26 | 3.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 273.60809 -8563.8458 0 -8493.1479 3423.7739 23705.119 100000 279.04506 -8562.5897 0 -8490.487 826.77513 23741.288 Loop time of 2.86355 on 1 procs for 1000 steps with 2000 atoms Performance: 30.172 ns/day, 0.795 hours/ns, 349.217 timesteps/s 56.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7631 | 2.7631 | 2.7631 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013803 | 0.013803 | 0.013803 | 0.0 | 0.48 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.078125 | 0.078125 | 0.078125 | 0.0 | 2.73 Other | | 0.008559 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73219 ave 73219 max 73219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73219 Ave neighs/atom = 36.6095 Neighbor list builds = 0 Dangerous builds = 0 23751.658671777 ALL DONE Total wall time: 0:05:39 am: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73082 Ave neighs/atom = 36.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.497048340609, Press = -0.514950824318509 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 256.77419 -8566.3855 0 -8500.0373 -760.2775 23751.742 101000 254.46068 -8567.4684 0 -8501.718 -678.75107 23746.072 Loop time of 2.83634 on 1 procs for 1000 steps with 2000 atoms Performance: 30.462 ns/day, 0.788 hours/ns, 352.567 timesteps/s 51.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6909 | 2.6909 | 2.6909 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012052 | 0.012052 | 0.012052 | 0.0 | 0.42 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.12565 | 0.12565 | 0.12565 | 0.0 | 4.43 Other | | 0.007702 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3270 ave 3270 max 3270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73023 ave 73023 max 73023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73023 Ave neighs/atom = 36.5115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.524535482763, Press = -0.725380634612457 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 254.46068 -8567.4684 0 -8501.718 -678.75107 23746.072 102000 260.06184 -8567.3001 0 -8500.1025 -590.05429 23746.448 Loop time of 1.88126 on 1 procs for 1000 steps with 2000 atoms Performance: 45.927 ns/day, 0.523 hours/ns, 531.559 timesteps/s 82.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7773 | 1.7773 | 1.7773 | 0.0 | 94.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016626 | 0.016626 | 0.016626 | 0.0 | 0.88 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.079155 | 0.079155 | 0.079155 | 0.0 | 4.21 Other | | 0.008203 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3279 ave 3279 max 3279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73058 ave 73058 max 73058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73058 Ave neighs/atom = 36.529 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.525402817344, Press = -0.729465050756697 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 260.06184 -8567.3001 0 -8500.1025 -590.05429 23746.448 103000 254.96393 -8568.1515 0 -8502.2711 -1166.1154 23750.245 Loop time of 3.02647 on 1 procs for 1000 steps with 2000 atoms Performance: 28.548 ns/day, 0.841 hours/ns, 330.418 timesteps/s 49.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8326 | 2.8326 | 2.8326 | 0.0 | 93.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012627 | 0.012627 | 0.012627 | 0.0 | 0.42 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.17325 | 0.17325 | 0.17325 | 0.0 | 5.72 Other | | 0.007937 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3319 ave 3319 max 3319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73092 ave 73092 max 73092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73092 Ave neighs/atom = 36.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.541742150113, Press = -0.734993577803651 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 254.96393 -8568.1515 0 -8502.2711 -1166.1154 23750.245 104000 258.89654 -8564.6878 0 -8497.7912 -1045.4242 23757.188 Loop time of 2.88256 on 1 procs for 1000 steps with 2000 atoms Performance: 29.973 ns/day, 0.801 hours/ns, 346.914 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 | 2.7241 | 2.7241 | 2.7241 | 0.0 | 94.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028135 | 0.028135 | 0.028135 | 0.0 | 0.98 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12262 | 0.12262 | 0.12262 | 0.0 | 4.25 Other | | 0.007679 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3286 ave 3286 max 3286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73098 ave 73098 max 73098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73098 Ave neighs/atom = 36.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.543523494527, Press = -0.583999090118527 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 258.89654 -8564.6878 0 -8497.7912 -1045.4242 23757.188 105000 252.07338 -8567.3709 0 -8502.2374 -1628.0118 23758.944 Loop time of 2.59979 on 1 procs for 1000 steps with 2000 atoms Performance: 33.234 ns/day, 0.722 hours/ns, 384.647 timesteps/s 52.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3995 | 2.3995 | 2.3995 | 0.0 | 92.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011192 | 0.011192 | 0.011192 | 0.0 | 0.43 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.14451 | 0.14451 | 0.14451 | 0.0 | 5.56 Other | | 0.04457 | | | 1.71 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3276 ave 3276 max 3276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72976 ave 72976 max 72976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72976 Ave neighs/atom = 36.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.570721463448, Press = -0.375111477416003 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 252.07338 -8567.3709 0 -8502.2374 -1628.0118 23758.944 106000 261.51551 -8567.2408 0 -8499.6676 -1842.964 23762.519 Loop time of 2.34147 on 1 procs for 1000 steps with 2000 atoms Performance: 36.900 ns/day, 0.650 hours/ns, 427.082 timesteps/s 64.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2151 | 2.2151 | 2.2151 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012308 | 0.012308 | 0.012308 | 0.0 | 0.53 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.10595 | 0.10595 | 0.10595 | 0.0 | 4.53 Other | | 0.008055 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3282 ave 3282 max 3282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73024 ave 73024 max 73024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73024 Ave neighs/atom = 36.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.578047166252, Press = -0.408466914441509 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 261.51551 -8567.2408 0 -8499.6676 -1842.964 23762.519 107000 251.42717 -8567.2324 0 -8502.2658 -1042.3419 23751.06 Loop time of 2.51268 on 1 procs for 1000 steps with 2000 atoms Performance: 34.386 ns/day, 0.698 hours/ns, 397.981 timesteps/s 60.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4014 | 2.4014 | 2.4014 | 0.0 | 95.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012429 | 0.012429 | 0.012429 | 0.0 | 0.49 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.090678 | 0.090678 | 0.090678 | 0.0 | 3.61 Other | | 0.008202 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3299 ave 3299 max 3299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73065 ave 73065 max 73065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73065 Ave neighs/atom = 36.5325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.586370959965, Press = -0.500974733587677 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 251.42717 -8567.2324 0 -8502.2658 -1042.3419 23751.06 108000 262.77555 -8567.5798 0 -8499.6809 -2113.1106 23765.597 Loop time of 3.00597 on 1 procs for 1000 steps with 2000 atoms Performance: 28.743 ns/day, 0.835 hours/ns, 332.672 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 | 2.854 | 2.854 | 2.854 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01241 | 0.01241 | 0.01241 | 0.0 | 0.41 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.099976 | 0.099976 | 0.099976 | 0.0 | 3.33 Other | | 0.0396 | | | 1.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3297 ave 3297 max 3297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73137 ave 73137 max 73137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73137 Ave neighs/atom = 36.5685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.580042472457, Press = -0.314684733866891 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 262.77555 -8567.5798 0 -8499.6809 -2113.1106 23765.597 109000 249.90028 -8567.9521 0 -8503.3801 -2463.1717 23766.726 Loop time of 2.05486 on 1 procs for 1000 steps with 2000 atoms Performance: 42.047 ns/day, 0.571 hours/ns, 486.651 timesteps/s 69.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9346 | 1.9346 | 1.9346 | 0.0 | 94.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012034 | 0.012034 | 0.012034 | 0.0 | 0.59 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.10045 | 0.10045 | 0.10045 | 0.0 | 4.89 Other | | 0.007714 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3308 ave 3308 max 3308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72983 ave 72983 max 72983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72983 Ave neighs/atom = 36.4915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.589118144187, Press = 0.0211016085656367 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 249.90028 -8567.9521 0 -8503.3801 -2463.1717 23766.726 110000 259.96901 -8565.9653 0 -8498.7917 -1417.4837 23759.54 Loop time of 1.71452 on 1 procs for 1000 steps with 2000 atoms Performance: 50.393 ns/day, 0.476 hours/ns, 583.253 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 | 1.6376 | 1.6376 | 1.6376 | 0.0 | 95.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011452 | 0.011452 | 0.011452 | 0.0 | 0.67 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.057681 | 0.057681 | 0.057681 | 0.0 | 3.36 Other | | 0.007734 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3299 ave 3299 max 3299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72963 ave 72963 max 72963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72963 Ave neighs/atom = 36.4815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.603283377359, Press = -0.375116797294098 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 259.96901 -8565.9653 0 -8498.7917 -1417.4837 23759.54 111000 247.25229 -8567.6209 0 -8503.7331 -238.11385 23739.313 Loop time of 2.82501 on 1 procs for 1000 steps with 2000 atoms Performance: 30.584 ns/day, 0.785 hours/ns, 353.981 timesteps/s 53.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6826 | 2.6826 | 2.6826 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025224 | 0.025224 | 0.025224 | 0.0 | 0.89 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.1046 | 0.1046 | 0.1046 | 0.0 | 3.70 Other | | 0.01254 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3357 ave 3357 max 3357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72993 ave 72993 max 72993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72993 Ave neighs/atom = 36.4965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.610805447338, Press = -0.509925607364068 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 247.25229 -8567.6209 0 -8503.7331 -238.11385 23739.313 112000 256.3743 -8566.481 0 -8500.2362 -1311.3012 23756.973 Loop time of 3.44998 on 1 procs for 1000 steps with 2000 atoms Performance: 25.044 ns/day, 0.958 hours/ns, 289.857 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 | 3.2434 | 3.2434 | 3.2434 | 0.0 | 94.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02707 | 0.02707 | 0.02707 | 0.0 | 0.78 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.15857 | 0.15857 | 0.15857 | 0.0 | 4.60 Other | | 0.0209 | | | 0.61 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3354 ave 3354 max 3354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73177 ave 73177 max 73177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73177 Ave neighs/atom = 36.5885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.623594337863, Press = -0.537179362196783 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 256.3743 -8566.481 0 -8500.2362 -1311.3012 23756.973 113000 253.07089 -8568.7865 0 -8503.3952 -1680.9085 23755.063 Loop time of 3.44895 on 1 procs for 1000 steps with 2000 atoms Performance: 25.051 ns/day, 0.958 hours/ns, 289.944 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 | 3.2867 | 3.2867 | 3.2867 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018127 | 0.018127 | 0.018127 | 0.0 | 0.53 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.13073 | 0.13073 | 0.13073 | 0.0 | 3.79 Other | | 0.01335 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3308 ave 3308 max 3308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73023 ave 73023 max 73023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73023 Ave neighs/atom = 36.5115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.624121779891, Press = -0.524699780618541 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 253.07089 -8568.7865 0 -8503.3952 -1680.9085 23755.063 114000 251.97746 -8570.2017 0 -8505.093 -2957.9894 23769.252 Loop time of 3.42129 on 1 procs for 1000 steps with 2000 atoms Performance: 25.254 ns/day, 0.950 hours/ns, 292.288 timesteps/s 49.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2658 | 3.2658 | 3.2658 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014004 | 0.014004 | 0.014004 | 0.0 | 0.41 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12488 | 0.12488 | 0.12488 | 0.0 | 3.65 Other | | 0.01655 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3310 ave 3310 max 3310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73056 ave 73056 max 73056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73056 Ave neighs/atom = 36.528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.612527411647, Press = -0.337712392941537 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 251.97746 -8570.2017 0 -8505.093 -2957.9894 23769.252 115000 263.10083 -8567.7821 0 -8499.7993 -3231.2694 23778.978 Loop time of 3.65689 on 1 procs for 1000 steps with 2000 atoms Performance: 23.627 ns/day, 1.016 hours/ns, 273.457 timesteps/s 43.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5178 | 3.5178 | 3.5178 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013475 | 0.013475 | 0.013475 | 0.0 | 0.37 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11717 | 0.11717 | 0.11717 | 0.0 | 3.20 Other | | 0.008467 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3375 ave 3375 max 3375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73071 ave 73071 max 73071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73071 Ave neighs/atom = 36.5355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.598707339023, Press = -0.425304926167305 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 263.10083 -8567.7821 0 -8499.7993 -3231.2694 23778.978 116000 257.4012 -8569.5703 0 -8503.0601 -2272.2592 23761.536 Loop time of 3.67977 on 1 procs for 1000 steps with 2000 atoms Performance: 23.480 ns/day, 1.022 hours/ns, 271.756 timesteps/s 42.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4874 | 3.4874 | 3.4874 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012597 | 0.012597 | 0.012597 | 0.0 | 0.34 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.15152 | 0.15152 | 0.15152 | 0.0 | 4.12 Other | | 0.02828 | | | 0.77 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3298 ave 3298 max 3298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72934 ave 72934 max 72934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72934 Ave neighs/atom = 36.467 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.589942101672, Press = -0.562223170947841 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 257.4012 -8569.5703 0 -8503.0601 -2272.2592 23761.536 117000 259.13199 -8567.3546 0 -8500.3972 -2362.0094 23769.97 Loop time of 3.17765 on 1 procs for 1000 steps with 2000 atoms Performance: 27.190 ns/day, 0.883 hours/ns, 314.698 timesteps/s 46.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.071 | 3.071 | 3.071 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012211 | 0.012211 | 0.012211 | 0.0 | 0.38 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.086515 | 0.086515 | 0.086515 | 0.0 | 2.72 Other | | 0.007931 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3303 ave 3303 max 3303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72918 ave 72918 max 72918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72918 Ave neighs/atom = 36.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.594738361963, Press = -0.550569132197269 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 259.13199 -8567.3546 0 -8500.3972 -2362.0094 23769.97 118000 249.64813 -8567.4561 0 -8502.9492 -2286.923 23765.797 Loop time of 3.09309 on 1 procs for 1000 steps with 2000 atoms Performance: 27.933 ns/day, 0.859 hours/ns, 323.301 timesteps/s 48.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9322 | 2.9322 | 2.9322 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012225 | 0.012225 | 0.012225 | 0.0 | 0.40 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1345 | 0.1345 | 0.1345 | 0.0 | 4.35 Other | | 0.01417 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3269 ave 3269 max 3269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72976 ave 72976 max 72976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72976 Ave neighs/atom = 36.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.601616662969, Press = -0.45813656790543 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 249.64813 -8567.4561 0 -8502.9492 -2286.923 23765.797 119000 250.28527 -8566.1502 0 -8501.4787 -1488.7881 23760.308 Loop time of 3.86135 on 1 procs for 1000 steps with 2000 atoms Performance: 22.376 ns/day, 1.073 hours/ns, 258.977 timesteps/s 42.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.675 | 3.675 | 3.675 | 0.0 | 95.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039153 | 0.039153 | 0.039153 | 0.0 | 1.01 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.13861 | 0.13861 | 0.13861 | 0.0 | 3.59 Other | | 0.008541 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73049 ave 73049 max 73049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73049 Ave neighs/atom = 36.5245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.605527529257, Press = -0.350357391716983 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 250.28527 -8566.1502 0 -8501.4787 -1488.7881 23760.308 120000 253.53085 -8567.6849 0 -8502.1748 -1418.6468 23757.056 Loop time of 3.61544 on 1 procs for 1000 steps with 2000 atoms Performance: 23.898 ns/day, 1.004 hours/ns, 276.592 timesteps/s 46.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4237 | 3.4237 | 3.4237 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013721 | 0.013721 | 0.013721 | 0.0 | 0.38 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.16932 | 0.16932 | 0.16932 | 0.0 | 4.68 Other | | 0.008698 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3287 ave 3287 max 3287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72970 ave 72970 max 72970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72970 Ave neighs/atom = 36.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.598928167603, Press = -0.384167249918036 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120000 253.53085 -8567.6849 0 -8502.1748 -1418.6468 23757.056 121000 255.05701 -8565.0026 0 -8499.0982 -665.87347 23753.184 Loop time of 4.22106 on 1 procs for 1000 steps with 2000 atoms Performance: 20.469 ns/day, 1.173 hours/ns, 236.907 timesteps/s 40.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0741 | 4.0741 | 4.0741 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013873 | 0.013873 | 0.013873 | 0.0 | 0.33 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.095319 | 0.095319 | 0.095319 | 0.0 | 2.26 Other | | 0.03775 | | | 0.89 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3262 ave 3262 max 3262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72942 ave 72942 max 72942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72942 Ave neighs/atom = 36.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.610433152171, Press = -0.495521167611916 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121000 255.05701 -8565.0026 0 -8499.0982 -665.87347 23753.184 122000 251.67344 -8567.8428 0 -8502.8126 -735.71575 23746.373 Loop time of 3.80597 on 1 procs for 1000 steps with 2000 atoms Performance: 22.701 ns/day, 1.057 hours/ns, 262.745 timesteps/s 41.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6316 | 3.6316 | 3.6316 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037736 | 0.037736 | 0.037736 | 0.0 | 0.99 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1242 | 0.1242 | 0.1242 | 0.0 | 3.26 Other | | 0.0124 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3306 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73030 ave 73030 max 73030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73030 Ave neighs/atom = 36.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.625409677447, Press = -0.540334982768776 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122000 251.67344 -8567.8428 0 -8502.8126 -735.71575 23746.373 123000 257.5485 -8565.9385 0 -8499.3903 -360.30516 23746.609 Loop time of 2.88197 on 1 procs for 1000 steps with 2000 atoms Performance: 29.979 ns/day, 0.801 hours/ns, 346.984 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 | 2.7413 | 2.7413 | 2.7413 | 0.0 | 95.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028126 | 0.028126 | 0.028126 | 0.0 | 0.98 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.10476 | 0.10476 | 0.10476 | 0.0 | 3.63 Other | | 0.007826 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3329 ave 3329 max 3329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73008 ave 73008 max 73008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73008 Ave neighs/atom = 36.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.623553757819, Press = -0.549131974409351 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123000 257.5485 -8565.9385 0 -8499.3903 -360.30516 23746.609 124000 247.21372 -8566.5032 0 -8502.6254 -686.92028 23747.39 Loop time of 2.80638 on 1 procs for 1000 steps with 2000 atoms Performance: 30.787 ns/day, 0.780 hours/ns, 356.331 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 | 2.6559 | 2.6559 | 2.6559 | 0.0 | 94.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048151 | 0.048151 | 0.048151 | 0.0 | 1.72 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.094958 | 0.094958 | 0.094958 | 0.0 | 3.38 Other | | 0.007401 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73015 ave 73015 max 73015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73015 Ave neighs/atom = 36.5075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.638929818229, Press = -0.458677759866662 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124000 247.21372 -8566.5032 0 -8502.6254 -686.92028 23747.39 125000 255.57924 -8567.3749 0 -8501.3355 -2318.894 23767.356 Loop time of 2.81722 on 1 procs for 1000 steps with 2000 atoms Performance: 30.669 ns/day, 0.783 hours/ns, 354.960 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 | 2.6124 | 2.6124 | 2.6124 | 0.0 | 92.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051211 | 0.051211 | 0.051211 | 0.0 | 1.82 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.13053 | 0.13053 | 0.13053 | 0.0 | 4.63 Other | | 0.02302 | | | 0.82 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73009 ave 73009 max 73009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73009 Ave neighs/atom = 36.5045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.638513218883, Press = -0.240431098724925 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125000 255.57924 -8567.3749 0 -8501.3355 -2318.894 23767.356 126000 254.26663 -8566.7407 0 -8501.0405 -1989.928 23762.941 Loop time of 2.78302 on 1 procs for 1000 steps with 2000 atoms Performance: 31.045 ns/day, 0.773 hours/ns, 359.322 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 | 2.5948 | 2.5948 | 2.5948 | 0.0 | 93.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011411 | 0.011411 | 0.011411 | 0.0 | 0.41 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.1694 | 0.1694 | 0.1694 | 0.0 | 6.09 Other | | 0.007349 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73014 ave 73014 max 73014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73014 Ave neighs/atom = 36.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.623700118536, Press = -0.223276416987258 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126000 254.26663 -8566.7407 0 -8501.0405 -1989.928 23762.941 127000 250.02227 -8568.1517 0 -8503.5482 -857.0468 23747.173 Loop time of 2.80203 on 1 procs for 1000 steps with 2000 atoms Performance: 30.835 ns/day, 0.778 hours/ns, 356.884 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 | 2.6592 | 2.6592 | 2.6592 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036142 | 0.036142 | 0.036142 | 0.0 | 1.29 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.083968 | 0.083968 | 0.083968 | 0.0 | 3.00 Other | | 0.02274 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73026 ave 73026 max 73026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73026 Ave neighs/atom = 36.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.61034479921, Press = -0.320120658725675 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127000 250.02227 -8568.1517 0 -8503.5482 -857.0468 23747.173 128000 250.14503 -8566.3478 0 -8501.7125 -117.56418 23741.875 Loop time of 2.77221 on 1 procs for 1000 steps with 2000 atoms Performance: 31.166 ns/day, 0.770 hours/ns, 360.723 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 | 2.6856 | 2.6856 | 2.6856 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011603 | 0.011603 | 0.011603 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.067632 | 0.067632 | 0.067632 | 0.0 | 2.44 Other | | 0.007335 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3363 ave 3363 max 3363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73011 ave 73011 max 73011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73011 Ave neighs/atom = 36.5055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.588138256166, Press = -0.459872112447561 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128000 250.14503 -8566.3478 0 -8501.7125 -117.56418 23741.875 129000 251.8118 -8569.1264 0 -8504.0605 -508.69786 23741.713 Loop time of 2.81629 on 1 procs for 1000 steps with 2000 atoms Performance: 30.679 ns/day, 0.782 hours/ns, 355.077 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 | 2.6734 | 2.6734 | 2.6734 | 0.0 | 94.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011817 | 0.011817 | 0.011817 | 0.0 | 0.42 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12351 | 0.12351 | 0.12351 | 0.0 | 4.39 Other | | 0.00757 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3352 ave 3352 max 3352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73125 ave 73125 max 73125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73125 Ave neighs/atom = 36.5625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.576420010521, Press = -0.488209849617604 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129000 251.8118 -8569.1264 0 -8504.0605 -508.69786 23741.713 130000 250.68192 -8566.1428 0 -8501.3688 -305.35491 23746.09 Loop time of 2.81724 on 1 procs for 1000 steps with 2000 atoms Performance: 30.668 ns/day, 0.783 hours/ns, 354.958 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 | 2.6724 | 2.6724 | 2.6724 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011698 | 0.011698 | 0.011698 | 0.0 | 0.42 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.12557 | 0.12557 | 0.12557 | 0.0 | 4.46 Other | | 0.007593 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73101 ave 73101 max 73101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73101 Ave neighs/atom = 36.5505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.59115699608, Press = -0.477506014189537 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130000 250.68192 -8566.1428 0 -8501.3688 -305.35491 23746.09 131000 261.57242 -8568.1204 0 -8500.5325 -750.56957 23748.139 Loop time of 2.999 on 1 procs for 1000 steps with 2000 atoms Performance: 28.810 ns/day, 0.833 hours/ns, 333.445 timesteps/s 46.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8514 | 2.8514 | 2.8514 | 0.0 | 95.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027672 | 0.027672 | 0.027672 | 0.0 | 0.92 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11257 | 0.11257 | 0.11257 | 0.0 | 3.75 Other | | 0.007355 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3345 ave 3345 max 3345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73131 ave 73131 max 73131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73131 Ave neighs/atom = 36.5655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.590079050065, Press = -0.480763933062843 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131000 261.57242 -8568.1204 0 -8500.5325 -750.56957 23748.139 132000 249.96974 -8567.8413 0 -8503.2514 -1042.2249 23748.217 Loop time of 3.12474 on 1 procs for 1000 steps with 2000 atoms Performance: 27.650 ns/day, 0.868 hours/ns, 320.026 timesteps/s 45.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9888 | 2.9888 | 2.9888 | 0.0 | 95.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028043 | 0.028043 | 0.028043 | 0.0 | 0.90 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.1003 | 0.1003 | 0.1003 | 0.0 | 3.21 Other | | 0.007537 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3335 ave 3335 max 3335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73019 ave 73019 max 73019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73019 Ave neighs/atom = 36.5095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.597737261868, Press = -0.516502181403739 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 132000 249.96974 -8567.8413 0 -8503.2514 -1042.2249 23748.217 133000 257.75227 -8568.2257 0 -8501.6249 -1915.8163 23761.568 Loop time of 2.42008 on 1 procs for 1000 steps with 2000 atoms Performance: 35.701 ns/day, 0.672 hours/ns, 413.209 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 | 2.2834 | 2.2834 | 2.2834 | 0.0 | 94.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011317 | 0.011317 | 0.011317 | 0.0 | 0.47 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11784 | 0.11784 | 0.11784 | 0.0 | 4.87 Other | | 0.007546 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3268 ave 3268 max 3268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73017 ave 73017 max 73017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73017 Ave neighs/atom = 36.5085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.597890409601, Press = -0.452543417048344 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 133000 257.75227 -8568.2257 0 -8501.6249 -1915.8163 23761.568 134000 250.83919 -8569.5118 0 -8504.6972 -2132.0468 23759.226 Loop time of 3.03122 on 1 procs for 1000 steps with 2000 atoms Performance: 28.503 ns/day, 0.842 hours/ns, 329.900 timesteps/s 47.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7888 | 2.7888 | 2.7888 | 0.0 | 92.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027665 | 0.027665 | 0.027665 | 0.0 | 0.91 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.19451 | 0.19451 | 0.19451 | 0.0 | 6.42 Other | | 0.02028 | | | 0.67 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72941 ave 72941 max 72941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72941 Ave neighs/atom = 36.4705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.57580535152, Press = -0.452798049305996 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 134000 250.83919 -8569.5118 0 -8504.6972 -2132.0468 23759.226 135000 251.87793 -8568.2047 0 -8503.1217 -1899.9485 23760.442 Loop time of 2.9851 on 1 procs for 1000 steps with 2000 atoms Performance: 28.944 ns/day, 0.829 hours/ns, 334.997 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 | 2.8564 | 2.8564 | 2.8564 | 0.0 | 95.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012463 | 0.012463 | 0.012463 | 0.0 | 0.42 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.10829 | 0.10829 | 0.10829 | 0.0 | 3.63 Other | | 0.007928 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3315 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72966 ave 72966 max 72966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72966 Ave neighs/atom = 36.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.575990268715, Press = -0.474887782693703 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135000 251.87793 -8568.2047 0 -8503.1217 -1899.9485 23760.442 136000 250.12011 -8566.4626 0 -8501.8338 -2445.8674 23769.451 Loop time of 2.99766 on 1 procs for 1000 steps with 2000 atoms Performance: 28.822 ns/day, 0.833 hours/ns, 333.593 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 | 2.762 | 2.762 | 2.762 | 0.0 | 92.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055878 | 0.055878 | 0.055878 | 0.0 | 1.86 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.15199 | 0.15199 | 0.15199 | 0.0 | 5.07 Other | | 0.02782 | | | 0.93 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72985 ave 72985 max 72985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72985 Ave neighs/atom = 36.4925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.582767901162, Press = -0.466336470710302 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136000 250.12011 -8566.4626 0 -8501.8338 -2445.8674 23769.451 137000 250.07637 -8568.5115 0 -8503.894 -4365.8469 23790.351 Loop time of 3.00304 on 1 procs for 1000 steps with 2000 atoms Performance: 28.771 ns/day, 0.834 hours/ns, 332.996 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 | 2.7955 | 2.7955 | 2.7955 | 0.0 | 93.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032797 | 0.032797 | 0.032797 | 0.0 | 1.09 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.1468 | 0.1468 | 0.1468 | 0.0 | 4.89 Other | | 0.02791 | | | 0.93 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3254 ave 3254 max 3254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72891 ave 72891 max 72891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72891 Ave neighs/atom = 36.4455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.581416756861, Press = -0.345281355497471 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 137000 250.07637 -8568.5115 0 -8503.894 -4365.8469 23790.351 138000 254.44866 -8567.1348 0 -8501.3875 -3006.2808 23776.108 Loop time of 3.01881 on 1 procs for 1000 steps with 2000 atoms Performance: 28.621 ns/day, 0.839 hours/ns, 331.257 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 | 2.8611 | 2.8611 | 2.8611 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012331 | 0.012331 | 0.012331 | 0.0 | 0.41 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13756 | 0.13756 | 0.13756 | 0.0 | 4.56 Other | | 0.007789 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72939 ave 72939 max 72939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72939 Ave neighs/atom = 36.4695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.569792479812, Press = -0.409366723987735 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138000 254.44866 -8567.1348 0 -8501.3875 -3006.2808 23776.108 139000 256.14077 -8568.452 0 -8502.2675 -1220.5915 23753.174 Loop time of 2.07666 on 1 procs for 1000 steps with 2000 atoms Performance: 41.605 ns/day, 0.577 hours/ns, 481.543 timesteps/s 67.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9419 | 1.9419 | 1.9419 | 0.0 | 93.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026945 | 0.026945 | 0.026945 | 0.0 | 1.30 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.10039 | 0.10039 | 0.10039 | 0.0 | 4.83 Other | | 0.007396 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3270 ave 3270 max 3270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72961 ave 72961 max 72961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72961 Ave neighs/atom = 36.4805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.547843515895, Press = -0.434949968087305 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 139000 256.14077 -8568.452 0 -8502.2675 -1220.5915 23753.174 140000 249.41757 -8568.8621 0 -8504.4148 -560.38432 23742.303 Loop time of 2.5602 on 1 procs for 1000 steps with 2000 atoms Performance: 33.747 ns/day, 0.711 hours/ns, 390.594 timesteps/s 53.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4444 | 2.4444 | 2.4444 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011194 | 0.011194 | 0.011194 | 0.0 | 0.44 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.080668 | 0.080668 | 0.080668 | 0.0 | 3.15 Other | | 0.02396 | | | 0.94 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3300 ave 3300 max 3300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72930 ave 72930 max 72930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72930 Ave neighs/atom = 36.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.53880193515, Press = -0.453453262457715 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 140000 249.41757 -8568.8621 0 -8504.4148 -560.38432 23742.303 141000 257.12063 -8568.5546 0 -8502.117 -526.82919 23743.255 Loop time of 2.19663 on 1 procs for 1000 steps with 2000 atoms Performance: 39.333 ns/day, 0.610 hours/ns, 455.243 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 | 2.0728 | 2.0728 | 2.0728 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021189 | 0.021189 | 0.021189 | 0.0 | 0.96 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.095291 | 0.095291 | 0.095291 | 0.0 | 4.34 Other | | 0.007351 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3276 ave 3276 max 3276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73035 ave 73035 max 73035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73035 Ave neighs/atom = 36.5175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.545649347297, Press = -0.465284092100632 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 141000 257.12063 -8568.5546 0 -8502.117 -526.82919 23743.255 142000 250.47374 -8567.1773 0 -8502.4571 -1175.3695 23752.913 Loop time of 3.29284 on 1 procs for 1000 steps with 2000 atoms Performance: 26.239 ns/day, 0.915 hours/ns, 303.689 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 | 3.0927 | 3.0927 | 3.0927 | 0.0 | 93.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013503 | 0.013503 | 0.013503 | 0.0 | 0.41 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.16182 | 0.16182 | 0.16182 | 0.0 | 4.91 Other | | 0.02477 | | | 0.75 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3341 ave 3341 max 3341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73007 ave 73007 max 73007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73007 Ave neighs/atom = 36.5035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.551750247949, Press = -0.411539514688432 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 142000 250.47374 -8567.1773 0 -8502.4571 -1175.3695 23752.913 143000 255.43919 -8569.5782 0 -8503.575 -2071.5397 23760.364 Loop time of 2.71066 on 1 procs for 1000 steps with 2000 atoms Performance: 31.874 ns/day, 0.753 hours/ns, 368.914 timesteps/s 55.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5752 | 2.5752 | 2.5752 | 0.0 | 95.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024605 | 0.024605 | 0.024605 | 0.0 | 0.91 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.1029 | 0.1029 | 0.1029 | 0.0 | 3.80 Other | | 0.007891 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3317 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73072 ave 73072 max 73072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73072 Ave neighs/atom = 36.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.553057617977, Press = -0.457914813073591 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 143000 255.43919 -8569.5782 0 -8503.575 -2071.5397 23760.364 144000 253.29715 -8565.5798 0 -8500.13 -1316.7057 23759.288 Loop time of 2.62378 on 1 procs for 1000 steps with 2000 atoms Performance: 32.930 ns/day, 0.729 hours/ns, 381.129 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 | 2.4296 | 2.4296 | 2.4296 | 0.0 | 92.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035297 | 0.035297 | 0.035297 | 0.0 | 1.35 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.11111 | 0.11111 | 0.11111 | 0.0 | 4.23 Other | | 0.04776 | | | 1.82 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3276 ave 3276 max 3276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72962 ave 72962 max 72962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72962 Ave neighs/atom = 36.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.552682358715, Press = -0.444506098824496 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 144000 253.29715 -8565.5798 0 -8500.13 -1316.7057 23759.288 145000 254.42361 -8569.8953 0 -8504.1545 -1999.7971 23757.944 Loop time of 1.94495 on 1 procs for 1000 steps with 2000 atoms Performance: 44.423 ns/day, 0.540 hours/ns, 514.151 timesteps/s 77.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8457 | 1.8457 | 1.8457 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012227 | 0.012227 | 0.012227 | 0.0 | 0.63 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.0791 | 0.0791 | 0.0791 | 0.0 | 4.07 Other | | 0.007947 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72984 ave 72984 max 72984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72984 Ave neighs/atom = 36.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.552202251506, Press = -0.20908371525555 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 145000 254.42361 -8569.8953 0 -8504.1545 -1999.7971 23757.944 146000 259.02455 -8568.5371 0 -8501.6075 -2455.8466 23767.694 Loop time of 2.8334 on 1 procs for 1000 steps with 2000 atoms Performance: 30.493 ns/day, 0.787 hours/ns, 352.932 timesteps/s 57.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6949 | 2.6949 | 2.6949 | 0.0 | 95.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013357 | 0.013357 | 0.013357 | 0.0 | 0.47 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.097554 | 0.097554 | 0.097554 | 0.0 | 3.44 Other | | 0.02757 | | | 0.97 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73065 ave 73065 max 73065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73065 Ave neighs/atom = 36.5325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.547126323423, Press = -0.13335160567525 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 146000 259.02455 -8568.5371 0 -8501.6075 -2455.8466 23767.694 147000 249.94983 -8567.4197 0 -8502.8349 -1475.6683 23757.62 Loop time of 3.45579 on 1 procs for 1000 steps with 2000 atoms Performance: 25.002 ns/day, 0.960 hours/ns, 289.370 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 | 3.3112 | 3.3112 | 3.3112 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02986 | 0.02986 | 0.02986 | 0.0 | 0.86 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1058 | 0.1058 | 0.1058 | 0.0 | 3.06 Other | | 0.008955 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3323 ave 3323 max 3323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73093 ave 73093 max 73093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73093 Ave neighs/atom = 36.5465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.524685566919, Press = -0.158160786836256 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 147000 249.94983 -8567.4197 0 -8502.8349 -1475.6683 23757.62 148000 253.00065 -8567.8558 0 -8502.4827 -751.80087 23747.753 Loop time of 3.43877 on 1 procs for 1000 steps with 2000 atoms Performance: 25.125 ns/day, 0.955 hours/ns, 290.802 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 | 3.2136 | 3.2136 | 3.2136 | 0.0 | 93.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01422 | 0.01422 | 0.01422 | 0.0 | 0.41 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.20195 | 0.20195 | 0.20195 | 0.0 | 5.87 Other | | 0.008966 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73065 ave 73065 max 73065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73065 Ave neighs/atom = 36.5325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.521916803484, Press = -0.389092177695899 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 148000 253.00065 -8567.8558 0 -8502.4827 -751.80087 23747.753 149000 249.96856 -8566.8225 0 -8502.2329 358.54812 23734.886 Loop time of 3.38811 on 1 procs for 1000 steps with 2000 atoms Performance: 25.501 ns/day, 0.941 hours/ns, 295.149 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 | 3.2535 | 3.2535 | 3.2535 | 0.0 | 96.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030307 | 0.030307 | 0.030307 | 0.0 | 0.89 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.095394 | 0.095394 | 0.095394 | 0.0 | 2.82 Other | | 0.008911 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3370 ave 3370 max 3370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73036 ave 73036 max 73036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73036 Ave neighs/atom = 36.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.498852565549, Press = -0.43359946469436 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 149000 249.96856 -8566.8225 0 -8502.2329 358.54812 23734.886 150000 248.3267 -8568.3046 0 -8504.1392 784.28886 23726.59 Loop time of 3.35521 on 1 procs for 1000 steps with 2000 atoms Performance: 25.751 ns/day, 0.932 hours/ns, 298.044 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 | 3.1952 | 3.1952 | 3.1952 | 0.0 | 95.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013929 | 0.013929 | 0.013929 | 0.0 | 0.42 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.13727 | 0.13727 | 0.13727 | 0.0 | 4.09 Other | | 0.008819 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3320 ave 3320 max 3320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73026 ave 73026 max 73026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73026 Ave neighs/atom = 36.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.492725018394, Press = -0.407039007062197 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 150000 248.3267 -8568.3046 0 -8504.1392 784.28886 23726.59 151000 258.02575 -8567.1161 0 -8500.4445 1367.1748 23722.787 Loop time of 3.39701 on 1 procs for 1000 steps with 2000 atoms Performance: 25.434 ns/day, 0.944 hours/ns, 294.377 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 | 3.1776 | 3.1776 | 3.1776 | 0.0 | 93.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028901 | 0.028901 | 0.028901 | 0.0 | 0.85 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.16111 | 0.16111 | 0.16111 | 0.0 | 4.74 Other | | 0.02935 | | | 0.86 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3347 ave 3347 max 3347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73134 ave 73134 max 73134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73134 Ave neighs/atom = 36.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.490021470299, Press = -0.251873596041814 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 151000 258.02575 -8567.1161 0 -8500.4445 1367.1748 23722.787 152000 257.53329 -8569.1555 0 -8502.6112 1338.4693 23719.952 Loop time of 2.21373 on 1 procs for 1000 steps with 2000 atoms Performance: 39.029 ns/day, 0.615 hours/ns, 451.726 timesteps/s 69.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1284 | 2.1284 | 2.1284 | 0.0 | 96.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012624 | 0.012624 | 0.012624 | 0.0 | 0.57 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.064728 | 0.064728 | 0.064728 | 0.0 | 2.92 Other | | 0.007984 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73067 ave 73067 max 73067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73067 Ave neighs/atom = 36.5335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.491707424364, Press = -0.166078572933289 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 152000 257.53329 -8569.1555 0 -8502.6112 1338.4693 23719.952 153000 252.21962 -8566.5128 0 -8501.3415 662.20925 23731.261 Loop time of 2.11151 on 1 procs for 1000 steps with 2000 atoms Performance: 40.919 ns/day, 0.587 hours/ns, 473.595 timesteps/s 69.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.009 | 2.009 | 2.009 | 0.0 | 95.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013117 | 0.013117 | 0.013117 | 0.0 | 0.62 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.081527 | 0.081527 | 0.081527 | 0.0 | 3.86 Other | | 0.00786 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73119 ave 73119 max 73119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73119 Ave neighs/atom = 36.5595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.497513895434, Press = -0.17559871992315 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 153000 252.21962 -8566.5128 0 -8501.3415 662.20925 23731.261 154000 253.62042 -8569.0152 0 -8503.482 42.795956 23734.101 Loop time of 1.97079 on 1 procs for 1000 steps with 2000 atoms Performance: 43.840 ns/day, 0.547 hours/ns, 507.409 timesteps/s 77.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8521 | 1.8521 | 1.8521 | 0.0 | 93.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024066 | 0.024066 | 0.024066 | 0.0 | 1.22 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.074672 | 0.074672 | 0.074672 | 0.0 | 3.79 Other | | 0.01997 | | | 1.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3305 ave 3305 max 3305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73081 ave 73081 max 73081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73081 Ave neighs/atom = 36.5405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.500222413856, Press = -0.240549143469503 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 154000 253.62042 -8569.0152 0 -8503.482 42.795956 23734.101 155000 259.70497 -8566.1142 0 -8499.0088 413.29165 23735.878 Loop time of 1.63827 on 1 procs for 1000 steps with 2000 atoms Performance: 52.739 ns/day, 0.455 hours/ns, 610.399 timesteps/s 91.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5577 | 1.5577 | 1.5577 | 0.0 | 95.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012114 | 0.012114 | 0.012114 | 0.0 | 0.74 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.060579 | 0.060579 | 0.060579 | 0.0 | 3.70 Other | | 0.007831 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3277 ave 3277 max 3277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73129 ave 73129 max 73129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73129 Ave neighs/atom = 36.5645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.507023255053, Press = -0.339049366970444 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 155000 259.70497 -8566.1142 0 -8499.0088 413.29165 23735.878 156000 247.30114 -8566.4789 0 -8502.5785 1040.7869 23728.407 Loop time of 2.66376 on 1 procs for 1000 steps with 2000 atoms Performance: 32.435 ns/day, 0.740 hours/ns, 375.409 timesteps/s 55.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5391 | 2.5391 | 2.5391 | 0.0 | 95.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012087 | 0.012087 | 0.012087 | 0.0 | 0.45 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.10474 | 0.10474 | 0.10474 | 0.0 | 3.93 Other | | 0.007778 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3292 ave 3292 max 3292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73109 ave 73109 max 73109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73109 Ave neighs/atom = 36.5545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.514956844222, Press = -0.400469497652383 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 156000 247.30114 -8566.4789 0 -8502.5785 1040.7869 23728.407 157000 250.8029 -8569.3686 0 -8504.5634 370.82314 23728.628 Loop time of 2.28399 on 1 procs for 1000 steps with 2000 atoms Performance: 37.829 ns/day, 0.634 hours/ns, 437.831 timesteps/s 61.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.183 | 2.183 | 2.183 | 0.0 | 95.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02757 | 0.02757 | 0.02757 | 0.0 | 1.21 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.065833 | 0.065833 | 0.065833 | 0.0 | 2.88 Other | | 0.007532 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73040 ave 73040 max 73040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73040 Ave neighs/atom = 36.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.519662181996, Press = -0.398259067825129 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 157000 250.8029 -8569.3686 0 -8504.5634 370.82314 23728.628 158000 260.42801 -8568.5977 0 -8501.3054 349.89063 23731.968 Loop time of 2.00331 on 1 procs for 1000 steps with 2000 atoms Performance: 43.129 ns/day, 0.556 hours/ns, 499.174 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 | 1.909 | 1.909 | 1.909 | 0.0 | 95.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023347 | 0.023347 | 0.023347 | 0.0 | 1.17 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.056282 | 0.056282 | 0.056282 | 0.0 | 2.81 Other | | 0.01466 | | | 0.73 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3292 ave 3292 max 3292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73105 ave 73105 max 73105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73105 Ave neighs/atom = 36.5525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.501961550563, Press = -0.37276917537064 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 158000 260.42801 -8568.5977 0 -8501.3054 349.89063 23731.968 159000 248.38262 -8568.1569 0 -8503.9771 1826.3607 23712.594 Loop time of 1.48062 on 1 procs for 1000 steps with 2000 atoms Performance: 58.354 ns/day, 0.411 hours/ns, 675.392 timesteps/s 89.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3894 | 1.3894 | 1.3894 | 0.0 | 93.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011081 | 0.011081 | 0.011081 | 0.0 | 0.75 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.072973 | 0.072973 | 0.072973 | 0.0 | 4.93 Other | | 0.00711 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3299 ave 3299 max 3299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73059 ave 73059 max 73059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73059 Ave neighs/atom = 36.5295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.495714881468, Press = -0.238097053708523 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 159000 248.38262 -8568.1569 0 -8503.9771 1826.3607 23712.594 160000 251.76985 -8567.8672 0 -8502.8121 2039.4981 23712.413 Loop time of 1.43699 on 1 procs for 1000 steps with 2000 atoms Performance: 60.126 ns/day, 0.399 hours/ns, 695.901 timesteps/s 95.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3539 | 1.3539 | 1.3539 | 0.0 | 94.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020875 | 0.020875 | 0.020875 | 0.0 | 1.45 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.054591 | 0.054591 | 0.054591 | 0.0 | 3.80 Other | | 0.007616 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3328 ave 3328 max 3328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73103 ave 73103 max 73103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73103 Ave neighs/atom = 36.5515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.474927476496, Press = -0.111427152750876 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 160000 251.76985 -8567.8672 0 -8502.8121 2039.4981 23712.413 161000 250.92943 -8567.7192 0 -8502.8812 1621.1969 23717.372 Loop time of 1.31381 on 1 procs for 1000 steps with 2000 atoms Performance: 65.763 ns/day, 0.365 hours/ns, 761.143 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2439 | 1.2439 | 1.2439 | 0.0 | 94.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010976 | 0.010976 | 0.010976 | 0.0 | 0.84 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.051984 | 0.051984 | 0.051984 | 0.0 | 3.96 Other | | 0.006892 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3345 ave 3345 max 3345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73081 ave 73081 max 73081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73081 Ave neighs/atom = 36.5405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.471363074945, Press = -0.217611841977442 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 161000 250.92943 -8567.7192 0 -8502.8812 1621.1969 23717.372 162000 260.9542 -8567.2025 0 -8499.7743 953.3053 23727.747 Loop time of 1.29806 on 1 procs for 1000 steps with 2000 atoms Performance: 66.561 ns/day, 0.361 hours/ns, 770.383 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 | 1.2301 | 1.2301 | 1.2301 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010745 | 0.010745 | 0.010745 | 0.0 | 0.83 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.050395 | 0.050395 | 0.050395 | 0.0 | 3.88 Other | | 0.006781 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73167 ave 73167 max 73167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73167 Ave neighs/atom = 36.5835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.461245268472, Press = -0.347098463841044 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 162000 260.9542 -8567.2025 0 -8499.7743 953.3053 23727.747 163000 248.19967 -8566.4732 0 -8502.3406 551.59454 23732.197 Loop time of 1.33034 on 1 procs for 1000 steps with 2000 atoms Performance: 64.946 ns/day, 0.370 hours/ns, 751.689 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 | 1.2601 | 1.2601 | 1.2601 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0109 | 0.0109 | 0.0109 | 0.0 | 0.82 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.052406 | 0.052406 | 0.052406 | 0.0 | 3.94 Other | | 0.006965 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3344 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73097 ave 73097 max 73097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73097 Ave neighs/atom = 36.5485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.461497431179, Press = -0.501735246362445 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 163000 248.19967 -8566.4732 0 -8502.3406 551.59454 23732.197 164000 255.82384 -8566.8485 0 -8500.7459 2.4076393 23739.871 Loop time of 1.22538 on 1 procs for 1000 steps with 2000 atoms Performance: 70.509 ns/day, 0.340 hours/ns, 816.075 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 | 1.1614 | 1.1614 | 1.1614 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010094 | 0.010094 | 0.010094 | 0.0 | 0.82 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.047234 | 0.047234 | 0.047234 | 0.0 | 3.85 Other | | 0.006579 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73103 ave 73103 max 73103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73103 Ave neighs/atom = 36.5515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.475358076323, Press = -0.608232435396993 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 164000 255.82384 -8566.8485 0 -8500.7459 2.4076393 23739.871 165000 258.33008 -8566.9335 0 -8500.1833 554.04882 23732.25 Loop time of 1.29059 on 1 procs for 1000 steps with 2000 atoms Performance: 66.946 ns/day, 0.358 hours/ns, 774.842 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 | 1.223 | 1.223 | 1.223 | 0.0 | 94.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010539 | 0.010539 | 0.010539 | 0.0 | 0.82 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.050318 | 0.050318 | 0.050318 | 0.0 | 3.90 Other | | 0.006761 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3316 ave 3316 max 3316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73143 ave 73143 max 73143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73143 Ave neighs/atom = 36.5715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.473497507522, Press = -0.681606596634929 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 165000 258.33008 -8566.9335 0 -8500.1833 554.04882 23732.25 166000 253.4781 -8569.1329 0 -8503.6365 1517.5893 23716.436 Loop time of 1.24957 on 1 procs for 1000 steps with 2000 atoms Performance: 69.144 ns/day, 0.347 hours/ns, 800.273 timesteps/s 100.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1844 | 1.1844 | 1.1844 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010453 | 0.010453 | 0.010453 | 0.0 | 0.84 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.04807 | 0.04807 | 0.04807 | 0.0 | 3.85 Other | | 0.006653 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3359 ave 3359 max 3359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73127 ave 73127 max 73127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73127 Ave neighs/atom = 36.5635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.476464769214, Press = -0.712346127408738 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 166000 253.4781 -8569.1329 0 -8503.6365 1517.5893 23716.436 167000 258.73981 -8567.2971 0 -8500.4411 2003.1685 23715.251 Loop time of 1.29445 on 1 procs for 1000 steps with 2000 atoms Performance: 66.747 ns/day, 0.360 hours/ns, 772.531 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 | 1.2264 | 1.2264 | 1.2264 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010758 | 0.010758 | 0.010758 | 0.0 | 0.83 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.0504 | 0.0504 | 0.0504 | 0.0 | 3.89 Other | | 0.006898 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3361 ave 3361 max 3361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73118 ave 73118 max 73118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73118 Ave neighs/atom = 36.559 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.472513270938, Press = -0.782632915793923 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 167000 258.73981 -8567.2971 0 -8500.4411 2003.1685 23715.251 168000 255.52548 -8567.3635 0 -8501.338 2161.8755 23712.689 Loop time of 1.24408 on 1 procs for 1000 steps with 2000 atoms Performance: 69.449 ns/day, 0.346 hours/ns, 803.808 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 | 1.1798 | 1.1798 | 1.1798 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010157 | 0.010157 | 0.010157 | 0.0 | 0.82 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.047632 | 0.047632 | 0.047632 | 0.0 | 3.83 Other | | 0.006501 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3344 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73144 ave 73144 max 73144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73144 Ave neighs/atom = 36.572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.483684127516, Press = -0.779430365216581 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 168000 255.52548 -8567.3635 0 -8501.338 2161.8755 23712.689 169000 253.83417 -8565.6062 0 -8500.0177 1704.5606 23720.765 Loop time of 1.22844 on 1 procs for 1000 steps with 2000 atoms Performance: 70.333 ns/day, 0.341 hours/ns, 814.044 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 | 1.1648 | 1.1648 | 1.1648 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099125 | 0.0099125 | 0.0099125 | 0.0 | 0.81 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.047132 | 0.047132 | 0.047132 | 0.0 | 3.84 Other | | 0.00654 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3294 ave 3294 max 3294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73174 ave 73174 max 73174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73174 Ave neighs/atom = 36.587 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.485175203655, Press = -0.678908201178584 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 169000 253.83417 -8565.6062 0 -8500.0177 1704.5606 23720.765 170000 254.85904 -8568.839 0 -8502.9858 1797.3504 23713.416 Loop time of 1.22857 on 1 procs for 1000 steps with 2000 atoms Performance: 70.325 ns/day, 0.341 hours/ns, 813.951 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 | 1.1644 | 1.1644 | 1.1644 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010283 | 0.010283 | 0.010283 | 0.0 | 0.84 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.047317 | 0.047317 | 0.047317 | 0.0 | 3.85 Other | | 0.006601 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3373 ave 3373 max 3373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73196 ave 73196 max 73196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73196 Ave neighs/atom = 36.598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.478645064261, Press = -0.667558263889147 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 170000 254.85904 -8568.839 0 -8502.9858 1797.3504 23713.416 171000 245.39424 -8567.5064 0 -8504.0988 2282.3903 23708.791 Loop time of 1.2439 on 1 procs for 1000 steps with 2000 atoms Performance: 69.459 ns/day, 0.346 hours/ns, 803.924 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 | 1.1791 | 1.1791 | 1.1791 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010065 | 0.010065 | 0.010065 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.048076 | 0.048076 | 0.048076 | 0.0 | 3.86 Other | | 0.006678 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3308 ave 3308 max 3308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73151 ave 73151 max 73151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73151 Ave neighs/atom = 36.5755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.472161812536, Press = -0.66163784299638 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 171000 245.39424 -8567.5064 0 -8504.0988 2282.3903 23708.791 172000 260.20449 -8567.236 0 -8500.0015 1722.318 23719.258 Loop time of 1.2277 on 1 procs for 1000 steps with 2000 atoms Performance: 70.376 ns/day, 0.341 hours/ns, 814.533 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 | 1.1637 | 1.1637 | 1.1637 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010197 | 0.010197 | 0.010197 | 0.0 | 0.83 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.047255 | 0.047255 | 0.047255 | 0.0 | 3.85 Other | | 0.006562 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73128 ave 73128 max 73128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73128 Ave neighs/atom = 36.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.458213392152, Press = -0.664164743407776 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 172000 260.20449 -8567.236 0 -8500.0015 1722.318 23719.258 173000 253.07047 -8567.4371 0 -8502.0459 2322.9002 23709.592 Loop time of 1.22623 on 1 procs for 1000 steps with 2000 atoms Performance: 70.460 ns/day, 0.341 hours/ns, 815.509 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 | 1.1627 | 1.1627 | 1.1627 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010239 | 0.010239 | 0.010239 | 0.0 | 0.84 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.046759 | 0.046759 | 0.046759 | 0.0 | 3.81 Other | | 0.006511 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3345 ave 3345 max 3345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73200 ave 73200 max 73200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73200 Ave neighs/atom = 36.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.456469963462, Press = -0.7151152159574 Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 173000 253.07047 -8567.4371 0 -8502.0459 2322.9002 23709.592 174000 254.3501 -8565.0197 0 -8499.2979 3820.2719 23696.909 Loop time of 1.24748 on 1 procs for 1000 steps with 2000 atoms Performance: 69.260 ns/day, 0.347 hours/ns, 801.619 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 | 1.1825 | 1.1825 | 1.1825 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010291 | 0.010291 | 0.010291 | 0.0 | 0.82 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.048106 | 0.048106 | 0.048106 | 0.0 | 3.86 Other | | 0.00652 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73172 ave 73172 max 73172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73172 Ave neighs/atom = 36.586 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.453597362876, Press = -0.784754814916078 Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 174000 254.3501 -8565.0197 0 -8499.2979 3820.2719 23696.909 175000 253.53202 -8568.229 0 -8502.7186 1471.4703 23717.04 Loop time of 1.2284 on 1 procs for 1000 steps with 2000 atoms Performance: 70.335 ns/day, 0.341 hours/ns, 814.065 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 | 1.165 | 1.165 | 1.165 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010089 | 0.010089 | 0.010089 | 0.0 | 0.82 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.046743 | 0.046743 | 0.046743 | 0.0 | 3.81 Other | | 0.00658 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3369 ave 3369 max 3369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73318 ave 73318 max 73318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73318 Ave neighs/atom = 36.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.457792424776, Press = -0.702286782416684 Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 175000 253.53202 -8568.229 0 -8502.7186 1471.4703 23717.04 176000 253.33702 -8567.4479 0 -8501.9879 1003.4025 23726.662 Loop time of 1.24363 on 1 procs for 1000 steps with 2000 atoms Performance: 69.474 ns/day, 0.345 hours/ns, 804.094 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 | 1.179 | 1.179 | 1.179 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010051 | 0.010051 | 0.010051 | 0.0 | 0.81 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.047951 | 0.047951 | 0.047951 | 0.0 | 3.86 Other | | 0.006619 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3309 ave 3309 max 3309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73124 ave 73124 max 73124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73124 Ave neighs/atom = 36.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.469302456734, Press = -0.602494722678703 Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 176000 253.33702 -8567.4479 0 -8501.9879 1003.4025 23726.662 177000 258.91402 -8568.3214 0 -8501.4203 537.40586 23729.83 Loop time of 1.22444 on 1 procs for 1000 steps with 2000 atoms Performance: 70.563 ns/day, 0.340 hours/ns, 816.703 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 | 1.1605 | 1.1605 | 1.1605 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010034 | 0.010034 | 0.010034 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.047349 | 0.047349 | 0.047349 | 0.0 | 3.87 Other | | 0.006542 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3346 ave 3346 max 3346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73153 ave 73153 max 73153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73153 Ave neighs/atom = 36.5765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.474550859017, Press = -0.556754830515027 Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 177000 258.91402 -8568.3214 0 -8501.4203 537.40586 23729.83 178000 253.83434 -8568.9769 0 -8503.3883 968.27295 23723.35 Loop time of 1.21683 on 1 procs for 1000 steps with 2000 atoms Performance: 71.004 ns/day, 0.338 hours/ns, 821.808 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 | 1.1536 | 1.1536 | 1.1536 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099347 | 0.0099347 | 0.0099347 | 0.0 | 0.82 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.046776 | 0.046776 | 0.046776 | 0.0 | 3.84 Other | | 0.006537 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3318 ave 3318 max 3318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73111 ave 73111 max 73111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73111 Ave neighs/atom = 36.5555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.474443369489, Press = -0.663167497685966 Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 178000 253.83434 -8568.9769 0 -8503.3883 968.27295 23723.35 179000 258.81448 -8566.474 0 -8499.5986 2019.6759 23716.132 Loop time of 1.21268 on 1 procs for 1000 steps with 2000 atoms Performance: 71.247 ns/day, 0.337 hours/ns, 824.618 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 | 1.15 | 1.15 | 1.15 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099335 | 0.0099335 | 0.0099335 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046308 | 0.046308 | 0.046308 | 0.0 | 3.82 Other | | 0.006452 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73112 ave 73112 max 73112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73112 Ave neighs/atom = 36.556 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.478180564768, Press = -0.610118551566192 Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 179000 258.81448 -8566.474 0 -8499.5986 2019.6759 23716.132 180000 254.80559 -8568.0949 0 -8502.2555 2524.3647 23706.006 Loop time of 1.21439 on 1 procs for 1000 steps with 2000 atoms Performance: 71.147 ns/day, 0.337 hours/ns, 823.456 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 | 1.1515 | 1.1515 | 1.1515 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099888 | 0.0099888 | 0.0099888 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046439 | 0.046439 | 0.046439 | 0.0 | 3.82 Other | | 0.0065 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73172 ave 73172 max 73172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73172 Ave neighs/atom = 36.586 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.482782905476, Press = -0.598811825301494 Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 180000 254.80559 -8568.0949 0 -8502.2555 2524.3647 23706.006 181000 250.49353 -8566.7288 0 -8502.0035 2238.0197 23711.211 Loop time of 1.2144 on 1 procs for 1000 steps with 2000 atoms Performance: 71.146 ns/day, 0.337 hours/ns, 823.452 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1515 | 1.1515 | 1.1515 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098481 | 0.0098481 | 0.0098481 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046577 | 0.046577 | 0.046577 | 0.0 | 3.84 Other | | 0.00647 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3345 ave 3345 max 3345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73134 ave 73134 max 73134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73134 Ave neighs/atom = 36.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.483685396699, Press = -0.535079041257833 Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 181000 250.49353 -8566.7288 0 -8502.0035 2238.0197 23711.211 182000 254.05293 -8568.2907 0 -8502.6457 1561.4154 23717.476 Loop time of 1.21383 on 1 procs for 1000 steps with 2000 atoms Performance: 71.179 ns/day, 0.337 hours/ns, 823.836 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 | 1.1512 | 1.1512 | 1.1512 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099261 | 0.0099261 | 0.0099261 | 0.0 | 0.82 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.046267 | 0.046267 | 0.046267 | 0.0 | 3.81 Other | | 0.006478 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3349 ave 3349 max 3349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73142 ave 73142 max 73142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73142 Ave neighs/atom = 36.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.467813973922, Press = -0.49857264734831 Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 182000 254.05293 -8568.2907 0 -8502.6457 1561.4154 23717.476 183000 253.54158 -8569.7483 0 -8504.2354 1873.7009 23709.416 Loop time of 1.21056 on 1 procs for 1000 steps with 2000 atoms Performance: 71.372 ns/day, 0.336 hours/ns, 826.065 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1481 | 1.1481 | 1.1481 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098586 | 0.0098586 | 0.0098586 | 0.0 | 0.81 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.046211 | 0.046211 | 0.046211 | 0.0 | 3.82 Other | | 0.006421 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3311 ave 3311 max 3311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73161 ave 73161 max 73161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73161 Ave neighs/atom = 36.5805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.462825841469, Press = -0.594638262202131 Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 183000 253.54158 -8569.7483 0 -8504.2354 1873.7009 23709.416 184000 254.94855 -8567.1862 0 -8501.3098 2342.505 23709.733 Loop time of 1.2161 on 1 procs for 1000 steps with 2000 atoms Performance: 71.047 ns/day, 0.338 hours/ns, 822.299 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 | 1.1529 | 1.1529 | 1.1529 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099518 | 0.0099518 | 0.0099518 | 0.0 | 0.82 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.046659 | 0.046659 | 0.046659 | 0.0 | 3.84 Other | | 0.006557 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3354 ave 3354 max 3354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73175 ave 73175 max 73175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73175 Ave neighs/atom = 36.5875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.448696468601, Press = -0.56937921432991 Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 184000 254.94855 -8567.1862 0 -8501.3098 2342.505 23709.733 185000 246.68378 -8568.8951 0 -8505.1542 2465.9791 23702.606 Loop time of 1.21194 on 1 procs for 1000 steps with 2000 atoms Performance: 71.291 ns/day, 0.337 hours/ns, 825.127 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 | 1.1492 | 1.1492 | 1.1492 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099833 | 0.0099833 | 0.0099833 | 0.0 | 0.82 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.046261 | 0.046261 | 0.046261 | 0.0 | 3.82 Other | | 0.006514 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3341 ave 3341 max 3341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73152 ave 73152 max 73152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73152 Ave neighs/atom = 36.576 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.437427645029, Press = -0.557210584714195 Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 185000 246.68378 -8568.8951 0 -8505.1542 2465.9791 23702.606 186000 250.55097 -8568.1519 0 -8503.4118 1955.4191 23711.519 Loop time of 1.21446 on 1 procs for 1000 steps with 2000 atoms Performance: 71.142 ns/day, 0.337 hours/ns, 823.408 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 | 1.1515 | 1.1515 | 1.1515 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010088 | 0.010088 | 0.010088 | 0.0 | 0.83 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046275 | 0.046275 | 0.046275 | 0.0 | 3.81 Other | | 0.006578 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73178 ave 73178 max 73178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73178 Ave neighs/atom = 36.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.437996988345, Press = -0.583790391157166 Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 186000 250.55097 -8568.1519 0 -8503.4118 1955.4191 23711.519 187000 258.10088 -8565.869 0 -8499.178 1827.8465 23719.348 Loop time of 1.21749 on 1 procs for 1000 steps with 2000 atoms Performance: 70.966 ns/day, 0.338 hours/ns, 821.363 timesteps/s 100.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1542 | 1.1542 | 1.1542 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010043 | 0.010043 | 0.010043 | 0.0 | 0.82 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.046659 | 0.046659 | 0.046659 | 0.0 | 3.83 Other | | 0.006554 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3357 ave 3357 max 3357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73157 ave 73157 max 73157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73157 Ave neighs/atom = 36.5785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.443461319297, Press = -0.578552085718177 Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 187000 258.10088 -8565.869 0 -8499.178 1827.8465 23719.348 188000 253.72581 -8568.0003 0 -8502.4398 1496.8435 23718.927 Loop time of 1.21221 on 1 procs for 1000 steps with 2000 atoms Performance: 71.275 ns/day, 0.337 hours/ns, 824.941 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1493 | 1.1493 | 1.1493 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010076 | 0.010076 | 0.010076 | 0.0 | 0.83 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046311 | 0.046311 | 0.046311 | 0.0 | 3.82 Other | | 0.006505 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3365 ave 3365 max 3365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73106 ave 73106 max 73106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73106 Ave neighs/atom = 36.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.454610870381, Press = -0.576630685686071 Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 188000 253.72581 -8568.0003 0 -8502.4398 1496.8435 23718.927 189000 259.31272 -8566.5369 0 -8499.5328 752.27983 23729.803 Loop time of 1.20075 on 1 procs for 1000 steps with 2000 atoms Performance: 71.955 ns/day, 0.334 hours/ns, 832.812 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 | 1.1383 | 1.1383 | 1.1383 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099473 | 0.0099473 | 0.0099473 | 0.0 | 0.83 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045918 | 0.045918 | 0.045918 | 0.0 | 3.82 Other | | 0.006565 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3346 ave 3346 max 3346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73079 ave 73079 max 73079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73079 Ave neighs/atom = 36.5395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.456276614034, Press = -0.542166584310753 Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 189000 259.31272 -8566.5369 0 -8499.5328 752.27983 23729.803 190000 248.66232 -8567.6188 0 -8503.3667 601.35775 23729.876 Loop time of 1.20854 on 1 procs for 1000 steps with 2000 atoms Performance: 71.491 ns/day, 0.336 hours/ns, 827.445 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 | 1.1461 | 1.1461 | 1.1461 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099621 | 0.0099621 | 0.0099621 | 0.0 | 0.82 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.045985 | 0.045985 | 0.045985 | 0.0 | 3.81 Other | | 0.006513 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3328 ave 3328 max 3328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73145 ave 73145 max 73145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73145 Ave neighs/atom = 36.5725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.464813769452, Press = -0.473548242307938 Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 190000 248.66232 -8567.6188 0 -8503.3667 601.35775 23729.876 191000 253.26251 -8567.524 0 -8502.0832 603.20154 23729.686 Loop time of 1.20292 on 1 procs for 1000 steps with 2000 atoms Performance: 71.825 ns/day, 0.334 hours/ns, 831.307 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 | 1.1406 | 1.1406 | 1.1406 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097899 | 0.0097899 | 0.0097899 | 0.0 | 0.81 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.046016 | 0.046016 | 0.046016 | 0.0 | 3.83 Other | | 0.006493 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3308 ave 3308 max 3308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73088 ave 73088 max 73088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73088 Ave neighs/atom = 36.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.465714035889, Press = -0.449332978860399 Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 191000 253.26251 -8567.524 0 -8502.0832 603.20154 23729.686 192000 260.31756 -8567.7476 0 -8500.4839 1496.0086 23719.344 Loop time of 1.21196 on 1 procs for 1000 steps with 2000 atoms Performance: 71.289 ns/day, 0.337 hours/ns, 825.108 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 | 1.1496 | 1.1496 | 1.1496 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009867 | 0.009867 | 0.009867 | 0.0 | 0.81 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.045993 | 0.045993 | 0.045993 | 0.0 | 3.79 Other | | 0.006454 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73097 ave 73097 max 73097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73097 Ave neighs/atom = 36.5485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.462036808999, Press = -0.2750443783288 Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 192000 260.31756 -8567.7476 0 -8500.4839 1496.0086 23719.344 193000 251.24763 -8567.107 0 -8502.1869 2955.9892 23700.856 Loop time of 1.21732 on 1 procs for 1000 steps with 2000 atoms Performance: 70.976 ns/day, 0.338 hours/ns, 821.478 timesteps/s 100.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1543 | 1.1543 | 1.1543 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099721 | 0.0099721 | 0.0099721 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046526 | 0.046526 | 0.046526 | 0.0 | 3.82 Other | | 0.00655 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73119 ave 73119 max 73119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73119 Ave neighs/atom = 36.5595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.460872966869, Press = -0.214417455858212 Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 193000 251.24763 -8567.107 0 -8502.1869 2955.9892 23700.856 194000 256.99858 -8566.7737 0 -8500.3676 2318.1898 23712.123 Loop time of 1.20749 on 1 procs for 1000 steps with 2000 atoms Performance: 71.553 ns/day, 0.335 hours/ns, 828.162 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 | 1.1446 | 1.1446 | 1.1446 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010082 | 0.010082 | 0.010082 | 0.0 | 0.83 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046171 | 0.046171 | 0.046171 | 0.0 | 3.82 Other | | 0.006664 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3365 ave 3365 max 3365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73174 ave 73174 max 73174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73174 Ave neighs/atom = 36.587 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.460208693238, Press = -0.212894237960302 Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 194000 256.99858 -8566.7737 0 -8500.3676 2318.1898 23712.123 195000 246.21476 -8567.0684 0 -8503.4488 1154.2172 23723.2 Loop time of 1.21101 on 1 procs for 1000 steps with 2000 atoms Performance: 71.346 ns/day, 0.336 hours/ns, 825.758 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 | 1.1484 | 1.1484 | 1.1484 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098779 | 0.0098779 | 0.0098779 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046167 | 0.046167 | 0.046167 | 0.0 | 3.81 Other | | 0.006544 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3354 ave 3354 max 3354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73147 ave 73147 max 73147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73147 Ave neighs/atom = 36.5735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.452239686697, Press = -0.34089150714648 Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 195000 246.21476 -8567.0684 0 -8503.4488 1154.2172 23723.2 196000 255.35055 -8567.9986 0 -8502.0183 879.82577 23726.531 Loop time of 1.21423 on 1 procs for 1000 steps with 2000 atoms Performance: 71.156 ns/day, 0.337 hours/ns, 823.571 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1514 | 1.1514 | 1.1514 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099313 | 0.0099313 | 0.0099313 | 0.0 | 0.82 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.046376 | 0.046376 | 0.046376 | 0.0 | 3.82 Other | | 0.006516 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73168 ave 73168 max 73168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73168 Ave neighs/atom = 36.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.449107142667, Press = -0.394610172917898 Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 196000 255.35055 -8567.9986 0 -8502.0183 879.82577 23726.531 197000 245.88279 -8568.0167 0 -8504.4828 411.06624 23731.287 Loop time of 1.21612 on 1 procs for 1000 steps with 2000 atoms Performance: 71.045 ns/day, 0.338 hours/ns, 822.285 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 | 1.1533 | 1.1533 | 1.1533 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099077 | 0.0099077 | 0.0099077 | 0.0 | 0.81 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.046373 | 0.046373 | 0.046373 | 0.0 | 3.81 Other | | 0.006515 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3302 ave 3302 max 3302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73155 ave 73155 max 73155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73155 Ave neighs/atom = 36.5775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.432290872594, Press = -0.451645581758033 Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 197000 245.88279 -8568.0167 0 -8504.4828 411.06624 23731.287 198000 254.37742 -8567.3746 0 -8501.6457 432.18852 23733.099 Loop time of 1.2079 on 1 procs for 1000 steps with 2000 atoms Performance: 71.529 ns/day, 0.336 hours/ns, 827.883 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 | 1.1453 | 1.1453 | 1.1453 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009794 | 0.009794 | 0.009794 | 0.0 | 0.81 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.046257 | 0.046257 | 0.046257 | 0.0 | 3.83 Other | | 0.006504 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3346 ave 3346 max 3346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73080 ave 73080 max 73080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73080 Ave neighs/atom = 36.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.422555381256, Press = -0.478774811076202 Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 198000 254.37742 -8567.3746 0 -8501.6457 432.18852 23733.099 199000 252.82964 -8568.1103 0 -8502.7814 -82.180265 23737.459 Loop time of 1.2057 on 1 procs for 1000 steps with 2000 atoms Performance: 71.660 ns/day, 0.335 hours/ns, 829.392 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 | 1.1432 | 1.1432 | 1.1432 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099494 | 0.0099494 | 0.0099494 | 0.0 | 0.83 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045969 | 0.045969 | 0.045969 | 0.0 | 3.81 Other | | 0.006534 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3362 ave 3362 max 3362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73186 ave 73186 max 73186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73186 Ave neighs/atom = 36.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.415415875231, Press = -0.423053666877163 Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 199000 252.82964 -8568.1103 0 -8502.7814 -82.180265 23737.459 200000 256.03653 -8567.1696 0 -8501.012 214.31962 23736.837 Loop time of 1.21282 on 1 procs for 1000 steps with 2000 atoms Performance: 71.239 ns/day, 0.337 hours/ns, 824.523 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1497 | 1.1497 | 1.1497 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099933 | 0.0099933 | 0.0099933 | 0.0 | 0.82 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.046642 | 0.046642 | 0.046642 | 0.0 | 3.85 Other | | 0.006488 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73079 ave 73079 max 73079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73079 Ave neighs/atom = 36.5395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.414737242821, Press = -0.351783424563387 Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 200000 256.03653 -8567.1696 0 -8501.012 214.31962 23736.837 201000 244.94098 -8567.5373 0 -8504.2467 859.43193 23727.118 Loop time of 1.2129 on 1 procs for 1000 steps with 2000 atoms Performance: 71.234 ns/day, 0.337 hours/ns, 824.468 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1505 | 1.1505 | 1.1505 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098088 | 0.0098088 | 0.0098088 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046101 | 0.046101 | 0.046101 | 0.0 | 3.80 Other | | 0.006487 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3314 ave 3314 max 3314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73044 ave 73044 max 73044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73044 Ave neighs/atom = 36.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.413661641158, Press = -0.290132098300192 Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 201000 244.94098 -8567.5373 0 -8504.2467 859.43193 23727.118 202000 254.76469 -8567.8785 0 -8502.0496 -191.63021 23739.364 Loop time of 1.20726 on 1 procs for 1000 steps with 2000 atoms Performance: 71.567 ns/day, 0.335 hours/ns, 828.321 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 | 1.1449 | 1.1449 | 1.1449 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099368 | 0.0099368 | 0.0099368 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046007 | 0.046007 | 0.046007 | 0.0 | 3.81 Other | | 0.006422 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73037 ave 73037 max 73037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73037 Ave neighs/atom = 36.5185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.413247270292, Press = -0.265984459600883 Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 202000 254.76469 -8567.8785 0 -8502.0496 -191.63021 23739.364 203000 249.54057 -8568.1225 0 -8503.6435 -278.59463 23739.33 Loop time of 1.21151 on 1 procs for 1000 steps with 2000 atoms Performance: 71.316 ns/day, 0.337 hours/ns, 825.416 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 | 1.1491 | 1.1491 | 1.1491 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098302 | 0.0098302 | 0.0098302 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046041 | 0.046041 | 0.046041 | 0.0 | 3.80 Other | | 0.006498 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73097 ave 73097 max 73097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73097 Ave neighs/atom = 36.5485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.412790262489, Press = -0.225963648728388 Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 203000 249.54057 -8568.1225 0 -8503.6435 -278.59463 23739.33 204000 253.83042 -8565.7851 0 -8500.1976 -923.21161 23753.274 Loop time of 1.20933 on 1 procs for 1000 steps with 2000 atoms Performance: 71.445 ns/day, 0.336 hours/ns, 826.907 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 | 1.147 | 1.147 | 1.147 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009707 | 0.009707 | 0.009707 | 0.0 | 0.80 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.046152 | 0.046152 | 0.046152 | 0.0 | 3.82 Other | | 0.006487 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3316 ave 3316 max 3316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73084 ave 73084 max 73084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73084 Ave neighs/atom = 36.542 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.414303414093, Press = -0.185163971947311 Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 204000 253.83042 -8565.7851 0 -8500.1976 -923.21161 23753.274 205000 255.12678 -8567.442 0 -8501.5195 -1507.9545 23757.421 Loop time of 1.20625 on 1 procs for 1000 steps with 2000 atoms Performance: 71.627 ns/day, 0.335 hours/ns, 829.018 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1442 | 1.1442 | 1.1442 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095398 | 0.0095398 | 0.0095398 | 0.0 | 0.79 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.04595 | 0.04595 | 0.04595 | 0.0 | 3.81 Other | | 0.00656 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3288 ave 3288 max 3288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73088 ave 73088 max 73088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73088 Ave neighs/atom = 36.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.407192804711, Press = 0.0182095531516529 Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 205000 255.12678 -8567.442 0 -8501.5195 -1507.9545 23757.421 206000 245.40303 -8567.4988 0 -8504.0889 -1184.0425 23751.964 Loop time of 1.20023 on 1 procs for 1000 steps with 2000 atoms Performance: 71.986 ns/day, 0.333 hours/ns, 833.177 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 | 1.1382 | 1.1382 | 1.1382 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098019 | 0.0098019 | 0.0098019 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045775 | 0.045775 | 0.045775 | 0.0 | 3.81 Other | | 0.00647 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73080 ave 73080 max 73080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73080 Ave neighs/atom = 36.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.399743139086, Press = 0.0512541834977356 Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 206000 245.40303 -8567.4988 0 -8504.0889 -1184.0425 23751.964 207000 249.09859 -8565.6942 0 -8501.3293 -194.88077 23744.659 Loop time of 1.20029 on 1 procs for 1000 steps with 2000 atoms Performance: 71.982 ns/day, 0.333 hours/ns, 833.129 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 | 1.1381 | 1.1381 | 1.1381 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097618 | 0.0097618 | 0.0097618 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045953 | 0.045953 | 0.045953 | 0.0 | 3.83 Other | | 0.006463 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3354 ave 3354 max 3354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73066 ave 73066 max 73066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73066 Ave neighs/atom = 36.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.385801265051, Press = -0.188237110868938 Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 207000 249.09859 -8565.6942 0 -8501.3293 -194.88077 23744.659 208000 249.50067 -8567.4775 0 -8503.0087 -557.28946 23745.031 Loop time of 1.20444 on 1 procs for 1000 steps with 2000 atoms Performance: 71.734 ns/day, 0.335 hours/ns, 830.258 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 | 1.1423 | 1.1423 | 1.1423 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096858 | 0.0096858 | 0.0096858 | 0.0 | 0.80 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.04593 | 0.04593 | 0.04593 | 0.0 | 3.81 Other | | 0.006497 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73006 ave 73006 max 73006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73006 Ave neighs/atom = 36.503 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.383141978312, Press = -0.271231079916961 Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 208000 249.50067 -8567.4775 0 -8503.0087 -557.28946 23745.031 209000 256.72085 -8568.1851 0 -8501.8507 -1524.2438 23756.569 Loop time of 1.20358 on 1 procs for 1000 steps with 2000 atoms Performance: 71.786 ns/day, 0.334 hours/ns, 830.852 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 | 1.1414 | 1.1414 | 1.1414 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095911 | 0.0095911 | 0.0095911 | 0.0 | 0.80 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.04607 | 0.04607 | 0.04607 | 0.0 | 3.83 Other | | 0.006467 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3267 ave 3267 max 3267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73044 ave 73044 max 73044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73044 Ave neighs/atom = 36.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.394836924726, Press = -0.337210069485951 Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 209000 256.72085 -8568.1851 0 -8501.8507 -1524.2438 23756.569 210000 249.98506 -8565.4212 0 -8500.8273 -2092.265 23770.405 Loop time of 1.20099 on 1 procs for 1000 steps with 2000 atoms Performance: 71.940 ns/day, 0.334 hours/ns, 832.643 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 | 1.1388 | 1.1388 | 1.1388 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097671 | 0.0097671 | 0.0097671 | 0.0 | 0.81 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.045885 | 0.045885 | 0.045885 | 0.0 | 3.82 Other | | 0.006487 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3310 ave 3310 max 3310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73003 ave 73003 max 73003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73003 Ave neighs/atom = 36.5015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.398891455566, Press = -0.241808833581158 Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 210000 249.98506 -8565.4212 0 -8500.8273 -2092.265 23770.405 211000 251.69208 -8568.7755 0 -8503.7405 -3174.3747 23775.308 Loop time of 1.20013 on 1 procs for 1000 steps with 2000 atoms Performance: 71.992 ns/day, 0.333 hours/ns, 833.245 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 | 1.1379 | 1.1379 | 1.1379 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097733 | 0.0097733 | 0.0097733 | 0.0 | 0.81 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.04598 | 0.04598 | 0.04598 | 0.0 | 3.83 Other | | 0.006456 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3315 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73012 ave 73012 max 73012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73012 Ave neighs/atom = 36.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.403380981316, Press = -0.140092141764677 Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 211000 251.69208 -8568.7755 0 -8503.7405 -3174.3747 23775.308 212000 248.17235 -8568.8557 0 -8504.7302 -1533.8225 23754.017 Loop time of 1.20147 on 1 procs for 1000 steps with 2000 atoms Performance: 71.912 ns/day, 0.334 hours/ns, 832.314 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 | 1.1392 | 1.1392 | 1.1392 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097797 | 0.0097797 | 0.0097797 | 0.0 | 0.81 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045975 | 0.045975 | 0.045975 | 0.0 | 3.83 Other | | 0.006466 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3285 ave 3285 max 3285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72967 ave 72967 max 72967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72967 Ave neighs/atom = 36.4835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.402256524542, Press = -0.28429260896413 Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 212000 248.17235 -8568.8557 0 -8504.7302 -1533.8225 23754.017 213000 249.79336 -8566.2989 0 -8501.7545 -899.87097 23750.91 Loop time of 1.20097 on 1 procs for 1000 steps with 2000 atoms Performance: 71.942 ns/day, 0.334 hours/ns, 832.658 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 | 1.1388 | 1.1388 | 1.1388 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097735 | 0.0097735 | 0.0097735 | 0.0 | 0.81 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045903 | 0.045903 | 0.045903 | 0.0 | 3.82 Other | | 0.006506 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3322 ave 3322 max 3322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73016 ave 73016 max 73016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73016 Ave neighs/atom = 36.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.389794825023, Press = -0.340793511883662 Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 213000 249.79336 -8566.2989 0 -8501.7545 -899.87097 23750.91 214000 243.52857 -8568.412 0 -8505.4864 -1632.771 23753.866 Loop time of 1.19963 on 1 procs for 1000 steps with 2000 atoms Performance: 72.023 ns/day, 0.333 hours/ns, 833.594 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 | 1.1376 | 1.1376 | 1.1376 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097139 | 0.0097139 | 0.0097139 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045841 | 0.045841 | 0.045841 | 0.0 | 3.82 Other | | 0.006455 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3321 ave 3321 max 3321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73118 ave 73118 max 73118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73118 Ave neighs/atom = 36.559 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.382858583211, Press = -0.388321708325537 Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 214000 243.52857 -8568.412 0 -8505.4864 -1632.771 23753.866 215000 256.28004 -8567.6146 0 -8501.3941 -2196.9746 23765.229 Loop time of 1.19925 on 1 procs for 1000 steps with 2000 atoms Performance: 72.045 ns/day, 0.333 hours/ns, 833.855 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1372 | 1.1372 | 1.1372 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096059 | 0.0096059 | 0.0096059 | 0.0 | 0.80 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045938 | 0.045938 | 0.045938 | 0.0 | 3.83 Other | | 0.006508 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3303 ave 3303 max 3303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73094 ave 73094 max 73094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73094 Ave neighs/atom = 36.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.376827890147, Press = -0.32490070117098 Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 215000 256.28004 -8567.6146 0 -8501.3941 -2196.9746 23765.229 216000 252.72435 -8566.8664 0 -8501.5647 -4360.81 23792.587 Loop time of 1.19962 on 1 procs for 1000 steps with 2000 atoms Performance: 72.023 ns/day, 0.333 hours/ns, 833.597 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 | 1.1375 | 1.1375 | 1.1375 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096791 | 0.0096791 | 0.0096791 | 0.0 | 0.81 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.04603 | 0.04603 | 0.04603 | 0.0 | 3.84 Other | | 0.006358 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3310 ave 3310 max 3310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73040 ave 73040 max 73040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73040 Ave neighs/atom = 36.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.375697499935, Press = -0.246905933057002 Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 216000 252.72435 -8566.8664 0 -8501.5647 -4360.81 23792.587 217000 259.1301 -8567.6276 0 -8500.6707 -4104.0912 23790.207 Loop time of 1.20434 on 1 procs for 1000 steps with 2000 atoms Performance: 71.741 ns/day, 0.335 hours/ns, 830.332 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1422 | 1.1422 | 1.1422 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097687 | 0.0097687 | 0.0097687 | 0.0 | 0.81 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.045928 | 0.045928 | 0.045928 | 0.0 | 3.81 Other | | 0.006406 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3316 ave 3316 max 3316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72919 ave 72919 max 72919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72919 Ave neighs/atom = 36.4595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.386002892219, Press = -0.261664739081279 Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 217000 259.1301 -8567.6276 0 -8500.6707 -4104.0912 23790.207 218000 253.27725 -8567.215 0 -8501.7705 -2448.8242 23768.185 Loop time of 1.20836 on 1 procs for 1000 steps with 2000 atoms Performance: 71.502 ns/day, 0.336 hours/ns, 827.567 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 | 1.146 | 1.146 | 1.146 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097172 | 0.0097172 | 0.0097172 | 0.0 | 0.80 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046165 | 0.046165 | 0.046165 | 0.0 | 3.82 Other | | 0.00643 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3304 ave 3304 max 3304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72922 ave 72922 max 72922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72922 Ave neighs/atom = 36.461 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.387852841556, Press = -0.287741263015089 Setting up Verlet run ... Unit style : metal Current step : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 218000 253.27725 -8567.215 0 -8501.7705 -2448.8242 23768.185 219000 253.40728 -8566.7542 0 -8501.2761 -1600.6497 23758.096 Loop time of 1.20012 on 1 procs for 1000 steps with 2000 atoms Performance: 71.993 ns/day, 0.333 hours/ns, 833.249 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.138 | 1.138 | 1.138 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097027 | 0.0097027 | 0.0097027 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045884 | 0.045884 | 0.045884 | 0.0 | 3.82 Other | | 0.006563 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3296 ave 3296 max 3296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73029 ave 73029 max 73029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73029 Ave neighs/atom = 36.5145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.395165485962, Press = -0.36351178777807 Setting up Verlet run ... Unit style : metal Current step : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 219000 253.40728 -8566.7542 0 -8501.2761 -1600.6497 23758.096 220000 250.24833 -8568.9768 0 -8504.3149 -1785.5492 23756.222 Loop time of 1.1984 on 1 procs for 1000 steps with 2000 atoms Performance: 72.096 ns/day, 0.333 hours/ns, 834.447 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1365 | 1.1365 | 1.1365 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097003 | 0.0097003 | 0.0097003 | 0.0 | 0.81 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045727 | 0.045727 | 0.045727 | 0.0 | 3.82 Other | | 0.006469 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3311 ave 3311 max 3311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73040 ave 73040 max 73040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73040 Ave neighs/atom = 36.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.385851316539, Press = -0.301460860189289 Setting up Verlet run ... Unit style : metal Current step : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 220000 250.24833 -8568.9768 0 -8504.3149 -1785.5492 23756.222 221000 260.60317 -8570.1282 0 -8502.7907 -2992.1258 23770.057 Loop time of 1.20009 on 1 procs for 1000 steps with 2000 atoms Performance: 71.995 ns/day, 0.333 hours/ns, 833.272 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 | 1.1379 | 1.1379 | 1.1379 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097387 | 0.0097387 | 0.0097387 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045907 | 0.045907 | 0.045907 | 0.0 | 3.83 Other | | 0.006524 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3328 ave 3328 max 3328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72968 ave 72968 max 72968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72968 Ave neighs/atom = 36.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.382147019325, Press = -0.356375774133277 Setting up Verlet run ... Unit style : metal Current step : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 221000 260.60317 -8570.1282 0 -8502.7907 -2992.1258 23770.057 222000 243.55986 -8566.1166 0 -8503.1829 -3710.6 23785.958 Loop time of 1.19886 on 1 procs for 1000 steps with 2000 atoms Performance: 72.068 ns/day, 0.333 hours/ns, 834.125 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 | 1.1368 | 1.1368 | 1.1368 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096283 | 0.0096283 | 0.0096283 | 0.0 | 0.80 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045838 | 0.045838 | 0.045838 | 0.0 | 3.82 Other | | 0.006592 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3301 ave 3301 max 3301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72992 ave 72992 max 72992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72992 Ave neighs/atom = 36.496 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.370811777658, Press = -0.335901878777326 Setting up Verlet run ... Unit style : metal Current step : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 222000 243.55986 -8566.1166 0 -8503.1829 -3710.6 23785.958 223000 254.38807 -8569.3524 0 -8503.6208 -3485.312 23779.313 Loop time of 1.20161 on 1 procs for 1000 steps with 2000 atoms Performance: 71.903 ns/day, 0.334 hours/ns, 832.214 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 | 1.1393 | 1.1393 | 1.1393 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096703 | 0.0096703 | 0.0096703 | 0.0 | 0.80 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.046133 | 0.046133 | 0.046133 | 0.0 | 3.84 Other | | 0.006489 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3287 ave 3287 max 3287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72930 ave 72930 max 72930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72930 Ave neighs/atom = 36.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.370923750397, Press = -0.319616696559805 Setting up Verlet run ... Unit style : metal Current step : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 223000 254.38807 -8569.3524 0 -8503.6208 -3485.312 23779.313 224000 256.28499 -8566.6266 0 -8500.4048 -1143.8466 23755.492 Loop time of 1.19959 on 1 procs for 1000 steps with 2000 atoms Performance: 72.025 ns/day, 0.333 hours/ns, 833.621 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 | 1.1373 | 1.1373 | 1.1373 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096428 | 0.0096428 | 0.0096428 | 0.0 | 0.80 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.046077 | 0.046077 | 0.046077 | 0.0 | 3.84 Other | | 0.006506 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3306 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72961 ave 72961 max 72961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72961 Ave neighs/atom = 36.4805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.375731195962, Press = -0.329149045032694 Setting up Verlet run ... Unit style : metal Current step : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 224000 256.28499 -8566.6266 0 -8500.4048 -1143.8466 23755.492 225000 250.36877 -8567.2787 0 -8502.5857 -308.08833 23741.469 Loop time of 1.20356 on 1 procs for 1000 steps with 2000 atoms Performance: 71.787 ns/day, 0.334 hours/ns, 830.866 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 | 1.1412 | 1.1412 | 1.1412 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098076 | 0.0098076 | 0.0098076 | 0.0 | 0.81 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.045967 | 0.045967 | 0.045967 | 0.0 | 3.82 Other | | 0.006526 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3341 ave 3341 max 3341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73053 ave 73053 max 73053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73053 Ave neighs/atom = 36.5265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.380746328707, Press = -0.286325153131073 Setting up Verlet run ... Unit style : metal Current step : 225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 225000 250.36877 -8567.2787 0 -8502.5857 -308.08833 23741.469 226000 258.33697 -8566.9168 0 -8500.1649 -644.20226 23749.301 Loop time of 1.20317 on 1 procs for 1000 steps with 2000 atoms Performance: 71.810 ns/day, 0.334 hours/ns, 831.136 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1409 | 1.1409 | 1.1409 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097239 | 0.0097239 | 0.0097239 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046099 | 0.046099 | 0.046099 | 0.0 | 3.83 Other | | 0.006476 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3318 ave 3318 max 3318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73031 ave 73031 max 73031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73031 Ave neighs/atom = 36.5155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.387051623428, Press = -0.312974631708402 Setting up Verlet run ... Unit style : metal Current step : 226000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 226000 258.33697 -8566.9168 0 -8500.1649 -644.20226 23749.301 227000 254.53669 -8567.6717 0 -8501.9017 -1168.1692 23751.76 Loop time of 1.19846 on 1 procs for 1000 steps with 2000 atoms Performance: 72.093 ns/day, 0.333 hours/ns, 834.406 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.136 | 1.136 | 1.136 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00969 | 0.00969 | 0.00969 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045929 | 0.045929 | 0.045929 | 0.0 | 3.83 Other | | 0.006793 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3311 ave 3311 max 3311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73056 ave 73056 max 73056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73056 Ave neighs/atom = 36.528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.379380298556, Press = -0.308788455289045 Setting up Verlet run ... Unit style : metal Current step : 227000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 227000 254.53669 -8567.6717 0 -8501.9017 -1168.1692 23751.76 228000 250.71702 -8567.5417 0 -8502.7587 -1368.3603 23753.375 Loop time of 1.20131 on 1 procs for 1000 steps with 2000 atoms Performance: 71.922 ns/day, 0.334 hours/ns, 832.427 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 | 1.1388 | 1.1388 | 1.1388 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098445 | 0.0098445 | 0.0098445 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046109 | 0.046109 | 0.046109 | 0.0 | 3.84 Other | | 0.006571 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3371 ave 3371 max 3371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73004 ave 73004 max 73004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73004 Ave neighs/atom = 36.502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.381444963436, Press = -0.271187477660197 Setting up Verlet run ... Unit style : metal Current step : 228000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 228000 250.71702 -8567.5417 0 -8502.7587 -1368.3603 23753.375 229000 252.25162 -8567.1197 0 -8501.9402 -1657.2572 23759.715 Loop time of 1.19965 on 1 procs for 1000 steps with 2000 atoms Performance: 72.021 ns/day, 0.333 hours/ns, 833.574 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 | 1.1375 | 1.1375 | 1.1375 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097857 | 0.0097857 | 0.0097857 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045838 | 0.045838 | 0.045838 | 0.0 | 3.82 Other | | 0.006568 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3360 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73098 ave 73098 max 73098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73098 Ave neighs/atom = 36.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.380423073902, Press = -0.261780040754225 Setting up Verlet run ... Unit style : metal Current step : 229000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 229000 252.25162 -8567.1197 0 -8501.9402 -1657.2572 23759.715 230000 246.52904 -8567.7757 0 -8504.0748 -2164.3574 23764.301 Loop time of 1.20628 on 1 procs for 1000 steps with 2000 atoms Performance: 71.625 ns/day, 0.335 hours/ns, 828.997 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1438 | 1.1438 | 1.1438 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098078 | 0.0098078 | 0.0098078 | 0.0 | 0.81 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.046153 | 0.046153 | 0.046153 | 0.0 | 3.83 Other | | 0.006534 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3298 ave 3298 max 3298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73087 ave 73087 max 73087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73087 Ave neighs/atom = 36.5435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.376691605941, Press = -0.228818323902626 Setting up Verlet run ... Unit style : metal Current step : 230000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 230000 246.52904 -8567.7757 0 -8504.0748 -2164.3574 23764.301 231000 248.8339 -8566.7237 0 -8502.4272 -3175.4899 23779.989 Loop time of 1.20084 on 1 procs for 1000 steps with 2000 atoms Performance: 71.950 ns/day, 0.334 hours/ns, 832.750 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 | 1.1388 | 1.1388 | 1.1388 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097876 | 0.0097876 | 0.0097876 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045797 | 0.045797 | 0.045797 | 0.0 | 3.81 Other | | 0.00649 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3317 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73038 ave 73038 max 73038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73038 Ave neighs/atom = 36.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.37233933943, Press = -0.185433935436454 Setting up Verlet run ... Unit style : metal Current step : 231000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 231000 248.8339 -8566.7237 0 -8502.4272 -3175.4899 23779.989 232000 253.87581 -8567.12 0 -8501.5208 -3226.1682 23779.716 Loop time of 1.20931 on 1 procs for 1000 steps with 2000 atoms Performance: 71.446 ns/day, 0.336 hours/ns, 826.916 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 | 1.1467 | 1.1467 | 1.1467 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096581 | 0.0096581 | 0.0096581 | 0.0 | 0.80 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046433 | 0.046433 | 0.046433 | 0.0 | 3.84 Other | | 0.00654 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72980 ave 72980 max 72980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72980 Ave neighs/atom = 36.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.361128438959, Press = -0.226402759991008 Setting up Verlet run ... Unit style : metal Current step : 232000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 232000 253.87581 -8567.12 0 -8501.5208 -3226.1682 23779.716 233000 252.18013 -8569.0596 0 -8503.8985 -1202.2555 23750.198 Loop time of 1.20137 on 1 procs for 1000 steps with 2000 atoms Performance: 71.918 ns/day, 0.334 hours/ns, 832.385 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1393 | 1.1393 | 1.1393 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009618 | 0.009618 | 0.009618 | 0.0 | 0.80 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045974 | 0.045974 | 0.045974 | 0.0 | 3.83 Other | | 0.006481 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3267 ave 3267 max 3267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72985 ave 72985 max 72985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72985 Ave neighs/atom = 36.4925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.356188118601, Press = -0.277386300679552 Setting up Verlet run ... Unit style : metal Current step : 233000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 233000 252.18013 -8569.0596 0 -8503.8985 -1202.2555 23750.198 234000 248.64612 -8568.1726 0 -8503.9246 -640.60295 23744.265 Loop time of 1.20309 on 1 procs for 1000 steps with 2000 atoms Performance: 71.815 ns/day, 0.334 hours/ns, 831.191 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1408 | 1.1408 | 1.1408 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097201 | 0.0097201 | 0.0097201 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046046 | 0.046046 | 0.046046 | 0.0 | 3.83 Other | | 0.006526 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3304 ave 3304 max 3304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73037 ave 73037 max 73037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73037 Ave neighs/atom = 36.5185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.352581173881, Press = -0.32742354210765 Setting up Verlet run ... Unit style : metal Current step : 234000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 234000 248.64612 -8568.1726 0 -8503.9246 -640.60295 23744.265 235000 252.87287 -8568.842 0 -8503.5019 -598.53815 23743.51 Loop time of 1.20342 on 1 procs for 1000 steps with 2000 atoms Performance: 71.795 ns/day, 0.334 hours/ns, 830.963 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 | 1.1414 | 1.1414 | 1.1414 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009727 | 0.009727 | 0.009727 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045853 | 0.045853 | 0.045853 | 0.0 | 3.81 Other | | 0.006466 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3315 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73052 ave 73052 max 73052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73052 Ave neighs/atom = 36.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.356465488462, Press = -0.3158893494134 Setting up Verlet run ... Unit style : metal Current step : 235000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 235000 252.87287 -8568.842 0 -8503.5019 -598.53815 23743.51 236000 247.79916 -8566.2875 0 -8502.2584 -784.39052 23750.237 Loop time of 1.20172 on 1 procs for 1000 steps with 2000 atoms Performance: 71.897 ns/day, 0.334 hours/ns, 832.139 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 | 1.1394 | 1.1394 | 1.1394 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097787 | 0.0097787 | 0.0097787 | 0.0 | 0.81 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.04607 | 0.04607 | 0.04607 | 0.0 | 3.83 Other | | 0.006422 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3321 ave 3321 max 3321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73158 ave 73158 max 73158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73158 Ave neighs/atom = 36.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.364548220114, Press = -0.296395189997846 Setting up Verlet run ... Unit style : metal Current step : 236000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 236000 247.79916 -8566.2875 0 -8502.2584 -784.39052 23750.237 237000 250.7972 -8567.6223 0 -8502.8186 -936.66519 23749.285 Loop time of 1.2004 on 1 procs for 1000 steps with 2000 atoms Performance: 71.976 ns/day, 0.333 hours/ns, 833.057 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 | 1.1383 | 1.1383 | 1.1383 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009702 | 0.009702 | 0.009702 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045864 | 0.045864 | 0.045864 | 0.0 | 3.82 Other | | 0.006477 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3296 ave 3296 max 3296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73081 ave 73081 max 73081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73081 Ave neighs/atom = 36.5405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.37283817354, Press = -0.296300244887528 Setting up Verlet run ... Unit style : metal Current step : 237000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 237000 250.7972 -8567.6223 0 -8502.8186 -936.66519 23749.285 238000 248.73292 -8567.9711 0 -8503.7007 -1193.6242 23751.095 Loop time of 1.20046 on 1 procs for 1000 steps with 2000 atoms Performance: 71.973 ns/day, 0.333 hours/ns, 833.015 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 | 1.1381 | 1.1381 | 1.1381 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097721 | 0.0097721 | 0.0097721 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045954 | 0.045954 | 0.045954 | 0.0 | 3.83 Other | | 0.006577 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73096 ave 73096 max 73096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73096 Ave neighs/atom = 36.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.381603597547, Press = -0.293287310854174 Setting up Verlet run ... Unit style : metal Current step : 238000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 238000 248.73292 -8567.9711 0 -8503.7007 -1193.6242 23751.095 239000 257.11528 -8566.1466 0 -8499.7103 -2197.3382 23768.724 Loop time of 1.20203 on 1 procs for 1000 steps with 2000 atoms Performance: 71.879 ns/day, 0.334 hours/ns, 831.928 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 | 1.1397 | 1.1397 | 1.1397 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009753 | 0.009753 | 0.009753 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046088 | 0.046088 | 0.046088 | 0.0 | 3.83 Other | | 0.006502 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72987 ave 72987 max 72987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72987 Ave neighs/atom = 36.4935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.388079415892, Press = -0.230969047862528 Setting up Verlet run ... Unit style : metal Current step : 239000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 239000 257.11528 -8566.1466 0 -8499.7103 -2197.3382 23768.724 240000 252.76499 -8568.4334 0 -8503.1212 -2796.7255 23771.133 Loop time of 1.20174 on 1 procs for 1000 steps with 2000 atoms Performance: 71.896 ns/day, 0.334 hours/ns, 832.130 timesteps/s 100.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1395 | 1.1395 | 1.1395 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096598 | 0.0096598 | 0.0096598 | 0.0 | 0.80 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.046048 | 0.046048 | 0.046048 | 0.0 | 3.83 Other | | 0.006494 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3280 ave 3280 max 3280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73042 ave 73042 max 73042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73042 Ave neighs/atom = 36.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.390158133862, Press = -0.220625843952018 Setting up Verlet run ... Unit style : metal Current step : 240000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 240000 252.76499 -8568.4334 0 -8503.1212 -2796.7255 23771.133 241000 252.0461 -8566.9861 0 -8501.8596 -1561.2892 23757.794 Loop time of 1.20085 on 1 procs for 1000 steps with 2000 atoms Performance: 71.949 ns/day, 0.334 hours/ns, 832.743 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 | 1.1387 | 1.1387 | 1.1387 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096548 | 0.0096548 | 0.0096548 | 0.0 | 0.80 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046036 | 0.046036 | 0.046036 | 0.0 | 3.83 Other | | 0.006456 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3303 ave 3303 max 3303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73023 ave 73023 max 73023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73023 Ave neighs/atom = 36.5115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.390193990525, Press = -0.234853242924988 Setting up Verlet run ... Unit style : metal Current step : 241000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 241000 252.0461 -8566.9861 0 -8501.8596 -1561.2892 23757.794 242000 256.41959 -8569.7319 0 -8503.4754 -1336.9528 23750.537 Loop time of 1.20155 on 1 procs for 1000 steps with 2000 atoms Performance: 71.907 ns/day, 0.334 hours/ns, 832.261 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 | 1.1392 | 1.1392 | 1.1392 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097613 | 0.0097613 | 0.0097613 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046041 | 0.046041 | 0.046041 | 0.0 | 3.83 Other | | 0.006505 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3314 ave 3314 max 3314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73016 ave 73016 max 73016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73016 Ave neighs/atom = 36.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.388559672867, Press = -0.305149946763619 Setting up Verlet run ... Unit style : metal Current step : 242000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 242000 256.41959 -8569.7319 0 -8503.4754 -1336.9528 23750.537 243000 250.01486 -8564.8472 0 -8500.2456 -255.74574 23746.65 Loop time of 1.20447 on 1 procs for 1000 steps with 2000 atoms Performance: 71.733 ns/day, 0.335 hours/ns, 830.238 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 | 1.1419 | 1.1419 | 1.1419 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009814 | 0.009814 | 0.009814 | 0.0 | 0.81 Output | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.00 Modify | 0.046215 | 0.046215 | 0.046215 | 0.0 | 3.84 Other | | 0.006514 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3322 ave 3322 max 3322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73081 ave 73081 max 73081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73081 Ave neighs/atom = 36.5405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.385837031894, Press = -0.324645403763291 Setting up Verlet run ... Unit style : metal Current step : 243000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 243000 250.01486 -8564.8472 0 -8500.2456 -255.74574 23746.65 244000 255.55116 -8568.5093 0 -8502.4771 -783.972 23747.242 Loop time of 1.20607 on 1 procs for 1000 steps with 2000 atoms Performance: 71.637 ns/day, 0.335 hours/ns, 829.137 timesteps/s 100.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1436 | 1.1436 | 1.1436 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009902 | 0.009902 | 0.009902 | 0.0 | 0.82 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.046038 | 0.046038 | 0.046038 | 0.0 | 3.82 Other | | 0.006526 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3354 ave 3354 max 3354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73148 ave 73148 max 73148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73148 Ave neighs/atom = 36.574 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.379846059337, Press = -0.406655497513596 Setting up Verlet run ... Unit style : metal Current step : 244000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 244000 255.55116 -8568.5093 0 -8502.4771 -783.972 23747.242 245000 251.36139 -8568.6542 0 -8503.7047 -720.4247 23744.126 Loop time of 1.19838 on 1 procs for 1000 steps with 2000 atoms Performance: 72.098 ns/day, 0.333 hours/ns, 834.462 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 | 1.1362 | 1.1362 | 1.1362 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097718 | 0.0097718 | 0.0097718 | 0.0 | 0.82 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.045897 | 0.045897 | 0.045897 | 0.0 | 3.83 Other | | 0.006492 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3349 ave 3349 max 3349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72962 ave 72962 max 72962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72962 Ave neighs/atom = 36.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.374448615523, Press = -0.351370161277585 Setting up Verlet run ... Unit style : metal Current step : 245000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 245000 251.36139 -8568.6542 0 -8503.7047 -720.4247 23744.126 246000 259.10228 -8567.2984 0 -8500.3487 -2069.3842 23765.563 Loop time of 1.20175 on 1 procs for 1000 steps with 2000 atoms Performance: 71.895 ns/day, 0.334 hours/ns, 832.118 timesteps/s 100.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1397 | 1.1397 | 1.1397 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098729 | 0.0098729 | 0.0098729 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045766 | 0.045766 | 0.045766 | 0.0 | 3.81 Other | | 0.006448 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3352 ave 3352 max 3352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73041 ave 73041 max 73041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73041 Ave neighs/atom = 36.5205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.366205796664, Press = -0.431582438534564 Setting up Verlet run ... Unit style : metal Current step : 246000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 246000 259.10228 -8567.2984 0 -8500.3487 -2069.3842 23765.563 247000 257.04776 -8569.4501 0 -8503.0313 -2810.5764 23770.862 Loop time of 1.2052 on 1 procs for 1000 steps with 2000 atoms Performance: 71.689 ns/day, 0.335 hours/ns, 829.736 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 | 1.1428 | 1.1428 | 1.1428 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096717 | 0.0096717 | 0.0096717 | 0.0 | 0.80 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046199 | 0.046199 | 0.046199 | 0.0 | 3.83 Other | | 0.006501 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73041 ave 73041 max 73041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73041 Ave neighs/atom = 36.5205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.364464175707, Press = -0.418198408116926 Setting up Verlet run ... Unit style : metal Current step : 247000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 247000 257.04776 -8569.4501 0 -8503.0313 -2810.5764 23770.862 248000 255.34815 -8567.2942 0 -8501.3145 -2907.146 23775.459 Loop time of 1.20118 on 1 procs for 1000 steps with 2000 atoms Performance: 71.929 ns/day, 0.334 hours/ns, 832.511 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 | 1.139 | 1.139 | 1.139 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096745 | 0.0096745 | 0.0096745 | 0.0 | 0.81 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045982 | 0.045982 | 0.045982 | 0.0 | 3.83 Other | | 0.006474 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3309 ave 3309 max 3309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73023 ave 73023 max 73023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73023 Ave neighs/atom = 36.5115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.374475670751, Press = -0.456858760013002 Setting up Verlet run ... Unit style : metal Current step : 248000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 248000 255.34815 -8567.2942 0 -8501.3145 -2907.146 23775.459 249000 255.35763 -8566.7957 0 -8500.8135 -1923.787 23763.719 Loop time of 1.20335 on 1 procs for 1000 steps with 2000 atoms Performance: 71.800 ns/day, 0.334 hours/ns, 831.016 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1411 | 1.1411 | 1.1411 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097671 | 0.0097671 | 0.0097671 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045904 | 0.045904 | 0.045904 | 0.0 | 3.81 Other | | 0.006551 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3293 ave 3293 max 3293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72978 ave 72978 max 72978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72978 Ave neighs/atom = 36.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.375836444902, Press = -0.429474460243138 Setting up Verlet run ... Unit style : metal Current step : 249000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 249000 255.35763 -8566.7957 0 -8500.8135 -1923.787 23763.719 250000 250.62396 -8568.7974 0 -8504.0384 -1451.8726 23753.56 Loop time of 1.20267 on 1 procs for 1000 steps with 2000 atoms Performance: 71.840 ns/day, 0.334 hours/ns, 831.485 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 | 1.1401 | 1.1401 | 1.1401 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098169 | 0.0098169 | 0.0098169 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046191 | 0.046191 | 0.046191 | 0.0 | 3.84 Other | | 0.006544 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3359 ave 3359 max 3359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73033 ave 73033 max 73033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73033 Ave neighs/atom = 36.5165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.381976634884, Press = -0.377852115134784 Setting up Verlet run ... Unit style : metal Current step : 250000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 250000 250.62396 -8568.7974 0 -8504.0384 -1451.8726 23753.56 251000 254.96111 -8567.7583 0 -8501.8786 -1422.2813 23754.109 Loop time of 1.20472 on 1 procs for 1000 steps with 2000 atoms Performance: 71.718 ns/day, 0.335 hours/ns, 830.070 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 | 1.1423 | 1.1423 | 1.1423 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097742 | 0.0097742 | 0.0097742 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046105 | 0.046105 | 0.046105 | 0.0 | 3.83 Other | | 0.006517 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73065 ave 73065 max 73065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73065 Ave neighs/atom = 36.5325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.37992246187, Press = -0.389140887290477 Setting up Verlet run ... Unit style : metal Current step : 251000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 251000 254.96111 -8567.7583 0 -8501.8786 -1422.2813 23754.109 252000 254.27126 -8568.5321 0 -8502.8307 -2420.84 23766.02 Loop time of 1.20197 on 1 procs for 1000 steps with 2000 atoms Performance: 71.882 ns/day, 0.334 hours/ns, 831.970 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 | 1.1397 | 1.1397 | 1.1397 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098746 | 0.0098746 | 0.0098746 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045819 | 0.045819 | 0.045819 | 0.0 | 3.81 Other | | 0.006518 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73044 ave 73044 max 73044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73044 Ave neighs/atom = 36.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.380325594888, Press = -0.452743280465607 Setting up Verlet run ... Unit style : metal Current step : 252000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 252000 254.27126 -8568.5321 0 -8502.8307 -2420.84 23766.02 253000 258.80448 -8566.3625 0 -8499.4898 -2064.2702 23766.917 Loop time of 1.2016 on 1 procs for 1000 steps with 2000 atoms Performance: 71.904 ns/day, 0.334 hours/ns, 832.223 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 | 1.1395 | 1.1395 | 1.1395 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097055 | 0.0097055 | 0.0097055 | 0.0 | 0.81 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045877 | 0.045877 | 0.045877 | 0.0 | 3.82 Other | | 0.006507 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3301 ave 3301 max 3301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73052 ave 73052 max 73052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73052 Ave neighs/atom = 36.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.378505800105, Press = -0.483099715853583 Setting up Verlet run ... Unit style : metal Current step : 253000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 253000 258.80448 -8566.3625 0 -8499.4898 -2064.2702 23766.917 254000 247.82342 -8567.6082 0 -8503.5728 -2164.0244 23764.013 Loop time of 1.20076 on 1 procs for 1000 steps with 2000 atoms Performance: 71.955 ns/day, 0.334 hours/ns, 832.808 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 | 1.1386 | 1.1386 | 1.1386 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096793 | 0.0096793 | 0.0096793 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045938 | 0.045938 | 0.045938 | 0.0 | 3.83 Other | | 0.006538 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3288 ave 3288 max 3288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72982 ave 72982 max 72982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72982 Ave neighs/atom = 36.491 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.381684976688, Press = -0.494719671512615 Setting up Verlet run ... Unit style : metal Current step : 254000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 254000 247.82342 -8567.6082 0 -8503.5728 -2164.0244 23764.013 255000 249.79045 -8566.6666 0 -8502.123 -4954.4474 23800.778 Loop time of 1.20007 on 1 procs for 1000 steps with 2000 atoms Performance: 71.996 ns/day, 0.333 hours/ns, 833.285 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 | 1.1382 | 1.1382 | 1.1382 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095816 | 0.0095816 | 0.0095816 | 0.0 | 0.80 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045828 | 0.045828 | 0.045828 | 0.0 | 3.82 Other | | 0.0065 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3277 ave 3277 max 3277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73030 ave 73030 max 73030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73030 Ave neighs/atom = 36.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.379892062639, Press = -0.530376673300478 Setting up Verlet run ... Unit style : metal Current step : 255000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 255000 249.79045 -8566.6666 0 -8502.123 -4954.4474 23800.778 256000 253.14185 -8567.4307 0 -8502.0211 -2874.5892 23773.458 Loop time of 1.19841 on 1 procs for 1000 steps with 2000 atoms Performance: 72.096 ns/day, 0.333 hours/ns, 834.439 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1365 | 1.1365 | 1.1365 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096247 | 0.0096247 | 0.0096247 | 0.0 | 0.80 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045821 | 0.045821 | 0.045821 | 0.0 | 3.82 Other | | 0.006433 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3270 ave 3270 max 3270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72876 ave 72876 max 72876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72876 Ave neighs/atom = 36.438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.379902648704, Press = -0.43727914024948 Setting up Verlet run ... Unit style : metal Current step : 256000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 256000 253.14185 -8567.4307 0 -8502.0211 -2874.5892 23773.458 257000 250.08828 -8568.6541 0 -8504.0336 -1588.0584 23754.005 Loop time of 1.20028 on 1 procs for 1000 steps with 2000 atoms Performance: 71.983 ns/day, 0.333 hours/ns, 833.137 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 | 1.1382 | 1.1382 | 1.1382 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095086 | 0.0095086 | 0.0095086 | 0.0 | 0.79 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.046037 | 0.046037 | 0.046037 | 0.0 | 3.84 Other | | 0.006536 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3236 ave 3236 max 3236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73027 ave 73027 max 73027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73027 Ave neighs/atom = 36.5135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.379694835046, Press = -0.401152566861599 Setting up Verlet run ... Unit style : metal Current step : 257000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 257000 250.08828 -8568.6541 0 -8504.0336 -1588.0584 23754.005 258000 259.88572 -8567.8527 0 -8500.7006 -2325.3035 23766.644 Loop time of 1.20241 on 1 procs for 1000 steps with 2000 atoms Performance: 71.856 ns/day, 0.334 hours/ns, 831.662 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 | 1.1401 | 1.1401 | 1.1401 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097992 | 0.0097992 | 0.0097992 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045964 | 0.045964 | 0.045964 | 0.0 | 3.82 Other | | 0.00657 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3322 ave 3322 max 3322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73010 ave 73010 max 73010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73010 Ave neighs/atom = 36.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.379037386426, Press = -0.383002350097463 Setting up Verlet run ... Unit style : metal Current step : 258000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 258000 259.88572 -8567.8527 0 -8500.7006 -2325.3035 23766.644 259000 249.36629 -8568.5558 0 -8504.1218 -2009.2542 23760.885 Loop time of 1.20355 on 1 procs for 1000 steps with 2000 atoms Performance: 71.787 ns/day, 0.334 hours/ns, 830.873 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 | 1.1412 | 1.1412 | 1.1412 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097363 | 0.0097363 | 0.0097363 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046112 | 0.046112 | 0.046112 | 0.0 | 3.83 Other | | 0.006483 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3305 ave 3305 max 3305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73021 ave 73021 max 73021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73021 Ave neighs/atom = 36.5105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.379182173377, Press = -0.418132067459408 Setting up Verlet run ... Unit style : metal Current step : 259000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 259000 249.36629 -8568.5558 0 -8504.1218 -2009.2542 23760.885 260000 258.54078 -8567.2862 0 -8500.4815 -3558.0594 23783.968 Loop time of 1.20153 on 1 procs for 1000 steps with 2000 atoms Performance: 71.908 ns/day, 0.334 hours/ns, 832.270 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 | 1.1394 | 1.1394 | 1.1394 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009692 | 0.009692 | 0.009692 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045883 | 0.045883 | 0.045883 | 0.0 | 3.82 Other | | 0.006508 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3343 ave 3343 max 3343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73058 ave 73058 max 73058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73058 Ave neighs/atom = 36.529 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.382475324389, Press = -0.420258173078744 Setting up Verlet run ... Unit style : metal Current step : 260000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 260000 258.54078 -8567.2862 0 -8500.4815 -3558.0594 23783.968 261000 256.89954 -8565.5629 0 -8499.1824 -4041.6889 23792.862 Loop time of 1.19982 on 1 procs for 1000 steps with 2000 atoms Performance: 72.011 ns/day, 0.333 hours/ns, 833.458 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 | 1.1377 | 1.1377 | 1.1377 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097671 | 0.0097671 | 0.0097671 | 0.0 | 0.81 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.045824 | 0.045824 | 0.045824 | 0.0 | 3.82 Other | | 0.006484 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3314 ave 3314 max 3314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73005 ave 73005 max 73005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73005 Ave neighs/atom = 36.5025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.382621449248, Press = -0.411524461735229 Setting up Verlet run ... Unit style : metal Current step : 261000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 261000 256.89954 -8565.5629 0 -8499.1824 -4041.6889 23792.862 262000 250.67491 -8567.6093 0 -8502.8372 -1579.1826 23756.155 Loop time of 1.20098 on 1 procs for 1000 steps with 2000 atoms Performance: 71.941 ns/day, 0.334 hours/ns, 832.655 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 | 1.1388 | 1.1388 | 1.1388 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097215 | 0.0097215 | 0.0097215 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045892 | 0.045892 | 0.045892 | 0.0 | 3.82 Other | | 0.006593 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3300 ave 3300 max 3300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72984 ave 72984 max 72984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72984 Ave neighs/atom = 36.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.388178978787, Press = -0.335830684182025 Setting up Verlet run ... Unit style : metal Current step : 262000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 262000 250.67491 -8567.6093 0 -8502.8372 -1579.1826 23756.155 263000 257.39557 -8566.5353 0 -8500.0266 -1420.9369 23757.798 Loop time of 1.19967 on 1 procs for 1000 steps with 2000 atoms Performance: 72.020 ns/day, 0.333 hours/ns, 833.564 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 | 1.1376 | 1.1376 | 1.1376 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097094 | 0.0097094 | 0.0097094 | 0.0 | 0.81 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.045756 | 0.045756 | 0.045756 | 0.0 | 3.81 Other | | 0.006563 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3314 ave 3314 max 3314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73061 ave 73061 max 73061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73061 Ave neighs/atom = 36.5305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.395285467514, Press = -0.313653772395511 Setting up Verlet run ... Unit style : metal Current step : 263000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 263000 257.39557 -8566.5353 0 -8500.0266 -1420.9369 23757.798 264000 243.52799 -8567.8862 0 -8504.9607 -1566.177 23754.624 Loop time of 1.19929 on 1 procs for 1000 steps with 2000 atoms Performance: 72.043 ns/day, 0.333 hours/ns, 833.829 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.137 | 1.137 | 1.137 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098424 | 0.0098424 | 0.0098424 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045928 | 0.045928 | 0.045928 | 0.0 | 3.83 Other | | 0.006525 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3351 ave 3351 max 3351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72955 ave 72955 max 72955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72955 Ave neighs/atom = 36.4775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.392577037296, Press = -0.274740451236389 Setting up Verlet run ... Unit style : metal Current step : 264000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 264000 243.52799 -8567.8862 0 -8504.9607 -1566.177 23754.624 265000 252.52458 -8566.5855 0 -8501.3354 -3376.0609 23781.365 Loop time of 1.20192 on 1 procs for 1000 steps with 2000 atoms Performance: 71.885 ns/day, 0.334 hours/ns, 832.001 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 | 1.1395 | 1.1395 | 1.1395 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097985 | 0.0097985 | 0.0097985 | 0.0 | 0.82 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.046015 | 0.046015 | 0.046015 | 0.0 | 3.83 Other | | 0.006597 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73052 ave 73052 max 73052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73052 Ave neighs/atom = 36.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.385373487432, Press = -0.265237098026127 Setting up Verlet run ... Unit style : metal Current step : 265000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 265000 252.52458 -8566.5855 0 -8501.3354 -3376.0609 23781.365 266000 251.03841 -8568.4379 0 -8503.5718 -5341.1741 23802.59 Loop time of 1.1989 on 1 procs for 1000 steps with 2000 atoms Performance: 72.066 ns/day, 0.333 hours/ns, 834.101 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1365 | 1.1365 | 1.1365 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010071 | 0.010071 | 0.010071 | 0.0 | 0.84 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045824 | 0.045824 | 0.045824 | 0.0 | 3.82 Other | | 0.006497 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3343 ave 3343 max 3343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73034 ave 73034 max 73034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73034 Ave neighs/atom = 36.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.375211224755, Press = -0.215132957882146 Setting up Verlet run ... Unit style : metal Current step : 266000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 266000 251.03841 -8568.4379 0 -8503.5718 -5341.1741 23802.59 267000 249.70199 -8568.4623 0 -8503.9416 -1673.4221 23756.647 Loop time of 1.2018 on 1 procs for 1000 steps with 2000 atoms Performance: 71.892 ns/day, 0.334 hours/ns, 832.084 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 | 1.1396 | 1.1396 | 1.1396 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097513 | 0.0097513 | 0.0097513 | 0.0 | 0.81 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.045897 | 0.045897 | 0.045897 | 0.0 | 3.82 Other | | 0.006515 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3297 ave 3297 max 3297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72853 ave 72853 max 72853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72853 Ave neighs/atom = 36.4265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.372807461646, Press = -0.256867412038036 Setting up Verlet run ... Unit style : metal Current step : 267000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 267000 249.70199 -8568.4623 0 -8503.9416 -1673.4221 23756.647 268000 258.56531 -8565.5591 0 -8498.7481 -1338.8474 23758.66 Loop time of 1.20421 on 1 procs for 1000 steps with 2000 atoms Performance: 71.748 ns/day, 0.335 hours/ns, 830.418 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 | 1.1419 | 1.1419 | 1.1419 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097508 | 0.0097508 | 0.0097508 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045974 | 0.045974 | 0.045974 | 0.0 | 3.82 Other | | 0.006564 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3313 ave 3313 max 3313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73094 ave 73094 max 73094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73094 Ave neighs/atom = 36.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.37881869641, Press = -0.241286635417591 Setting up Verlet run ... Unit style : metal Current step : 268000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 268000 258.56531 -8565.5591 0 -8498.7481 -1338.8474 23758.66 269000 253.99673 -8567.7625 0 -8502.1321 -1584.7182 23756.157 Loop time of 1.20018 on 1 procs for 1000 steps with 2000 atoms Performance: 71.989 ns/day, 0.333 hours/ns, 833.206 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 | 1.1381 | 1.1381 | 1.1381 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096557 | 0.0096557 | 0.0096557 | 0.0 | 0.80 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045884 | 0.045884 | 0.045884 | 0.0 | 3.82 Other | | 0.006508 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3282 ave 3282 max 3282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73054 ave 73054 max 73054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73054 Ave neighs/atom = 36.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.381703192333, Press = -0.196987424056616 Setting up Verlet run ... Unit style : metal Current step : 269000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 269000 253.99673 -8567.7625 0 -8502.1321 -1584.7182 23756.157 270000 251.67761 -8567.8301 0 -8502.7989 -2571.4385 23769.255 Loop time of 1.20717 on 1 procs for 1000 steps with 2000 atoms Performance: 71.572 ns/day, 0.335 hours/ns, 828.381 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1444 | 1.1444 | 1.1444 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099127 | 0.0099127 | 0.0099127 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046157 | 0.046157 | 0.046157 | 0.0 | 3.82 Other | | 0.00665 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73059 ave 73059 max 73059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73059 Ave neighs/atom = 36.5295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.388474154271, Press = -0.132620906044491 Setting up Verlet run ... Unit style : metal Current step : 270000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 270000 251.67761 -8567.8301 0 -8502.7989 -2571.4385 23769.255 271000 252.74852 -8566.6649 0 -8501.3569 -3618.1374 23786.001 Loop time of 1.20063 on 1 procs for 1000 steps with 2000 atoms Performance: 71.962 ns/day, 0.334 hours/ns, 832.893 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 | 1.1384 | 1.1384 | 1.1384 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009656 | 0.009656 | 0.009656 | 0.0 | 0.80 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046008 | 0.046008 | 0.046008 | 0.0 | 3.83 Other | | 0.006556 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3295 ave 3295 max 3295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72981 ave 72981 max 72981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72981 Ave neighs/atom = 36.4905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.385921988783, Press = -0.0933399491366945 Setting up Verlet run ... Unit style : metal Current step : 271000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 271000 252.74852 -8566.6649 0 -8501.3569 -3618.1374 23786.001 272000 250.01003 -8570.1228 0 -8505.5224 -1463.9541 23751.123 Loop time of 1.20001 on 1 procs for 1000 steps with 2000 atoms Performance: 71.999 ns/day, 0.333 hours/ns, 833.324 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1373 | 1.1373 | 1.1373 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096674 | 0.0096674 | 0.0096674 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046416 | 0.046416 | 0.046416 | 0.0 | 3.87 Other | | 0.006586 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3287 ave 3287 max 3287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72960 ave 72960 max 72960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72960 Ave neighs/atom = 36.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.378253599195, Press = -0.210807685850438 Setting up Verlet run ... Unit style : metal Current step : 272000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 272000 250.01003 -8570.1228 0 -8505.5224 -1463.9541 23751.123 273000 249.59316 -8565.8712 0 -8501.3785 -478.68843 23746.046 Loop time of 1.19942 on 1 procs for 1000 steps with 2000 atoms Performance: 72.035 ns/day, 0.333 hours/ns, 833.738 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 | 1.1373 | 1.1373 | 1.1373 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096977 | 0.0096977 | 0.0096977 | 0.0 | 0.81 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.04588 | 0.04588 | 0.04588 | 0.0 | 3.83 Other | | 0.006561 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73033 ave 73033 max 73033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73033 Ave neighs/atom = 36.5165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.373174433586, Press = -0.204988822110397 Setting up Verlet run ... Unit style : metal Current step : 273000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 273000 249.59316 -8565.8712 0 -8501.3785 -478.68843 23746.046 274000 255.56717 -8565.462 0 -8499.4257 -726.61796 23751.976 Loop time of 1.19957 on 1 procs for 1000 steps with 2000 atoms Performance: 72.026 ns/day, 0.333 hours/ns, 833.634 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 | 1.1372 | 1.1372 | 1.1372 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097599 | 0.0097599 | 0.0097599 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.04612 | 0.04612 | 0.04612 | 0.0 | 3.84 Other | | 0.006507 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3309 ave 3309 max 3309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73100 ave 73100 max 73100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73100 Ave neighs/atom = 36.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.374032737017, Press = -0.199890595800187 Setting up Verlet run ... Unit style : metal Current step : 274000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 274000 255.56717 -8565.462 0 -8499.4257 -726.61796 23751.976 275000 248.7414 -8568.1669 0 -8503.8944 -1959.4638 23761.238 Loop time of 1.20193 on 1 procs for 1000 steps with 2000 atoms Performance: 71.884 ns/day, 0.334 hours/ns, 831.994 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 | 1.1397 | 1.1397 | 1.1397 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095837 | 0.0095837 | 0.0095837 | 0.0 | 0.80 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046104 | 0.046104 | 0.046104 | 0.0 | 3.84 Other | | 0.006506 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3295 ave 3295 max 3295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73034 ave 73034 max 73034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73034 Ave neighs/atom = 36.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.376087463749, Press = -0.16667739313354 Setting up Verlet run ... Unit style : metal Current step : 275000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 275000 248.7414 -8568.1669 0 -8503.8944 -1959.4638 23761.238 276000 254.74095 -8567.4491 0 -8501.6263 -2737.3608 23773.891 Loop time of 1.20473 on 1 procs for 1000 steps with 2000 atoms Performance: 71.717 ns/day, 0.335 hours/ns, 830.061 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 | 1.1423 | 1.1423 | 1.1423 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097597 | 0.0097597 | 0.0097597 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.04609 | 0.04609 | 0.04609 | 0.0 | 3.83 Other | | 0.006603 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3306 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73057 ave 73057 max 73057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73057 Ave neighs/atom = 36.5285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.381539608213, Press = -0.10988917247322 Setting up Verlet run ... Unit style : metal Current step : 276000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 276000 254.74095 -8567.4491 0 -8501.6263 -2737.3608 23773.891 277000 261.54196 -8568.4032 0 -8500.8231 -2438.1223 23768.358 Loop time of 1.20223 on 1 procs for 1000 steps with 2000 atoms Performance: 71.866 ns/day, 0.334 hours/ns, 831.784 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1402 | 1.1402 | 1.1402 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096419 | 0.0096419 | 0.0096419 | 0.0 | 0.80 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045854 | 0.045854 | 0.045854 | 0.0 | 3.81 Other | | 0.006542 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3281 ave 3281 max 3281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73019 ave 73019 max 73019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73019 Ave neighs/atom = 36.5095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.384992718807, Press = -0.107819629905501 Setting up Verlet run ... Unit style : metal Current step : 277000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 277000 261.54196 -8568.4032 0 -8500.8231 -2438.1223 23768.358 278000 246.82679 -8567.7746 0 -8503.9967 -615.01279 23746.129 Loop time of 1.20281 on 1 procs for 1000 steps with 2000 atoms Performance: 71.832 ns/day, 0.334 hours/ns, 831.387 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 | 1.1406 | 1.1406 | 1.1406 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096769 | 0.0096769 | 0.0096769 | 0.0 | 0.80 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045982 | 0.045982 | 0.045982 | 0.0 | 3.82 Other | | 0.006505 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3281 ave 3281 max 3281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72964 ave 72964 max 72964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72964 Ave neighs/atom = 36.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.384246460114, Press = -0.184253718924914 Setting up Verlet run ... Unit style : metal Current step : 278000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 278000 246.82679 -8567.7746 0 -8503.9967 -615.01279 23746.129 279000 249.18264 -8567.6784 0 -8503.2918 -76.756062 23737.737 Loop time of 1.20391 on 1 procs for 1000 steps with 2000 atoms Performance: 71.766 ns/day, 0.334 hours/ns, 830.630 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 | 1.1416 | 1.1416 | 1.1416 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097344 | 0.0097344 | 0.0097344 | 0.0 | 0.81 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.045948 | 0.045948 | 0.045948 | 0.0 | 3.82 Other | | 0.00659 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3319 ave 3319 max 3319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73044 ave 73044 max 73044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73044 Ave neighs/atom = 36.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.381480488432, Press = -0.245864172484236 Setting up Verlet run ... Unit style : metal Current step : 279000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 279000 249.18264 -8567.6784 0 -8503.2918 -76.756062 23737.737 280000 255.03617 -8567.2392 0 -8501.3402 -12.880928 23738.95 Loop time of 1.20022 on 1 procs for 1000 steps with 2000 atoms Performance: 71.987 ns/day, 0.333 hours/ns, 833.179 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 | 1.138 | 1.138 | 1.138 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098486 | 0.0098486 | 0.0098486 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045874 | 0.045874 | 0.045874 | 0.0 | 3.82 Other | | 0.006531 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73130 ave 73130 max 73130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73130 Ave neighs/atom = 36.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.37266222619, Press = -0.282472425517389 Setting up Verlet run ... Unit style : metal Current step : 280000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 280000 255.03617 -8567.2392 0 -8501.3402 -12.880928 23738.95 281000 252.40959 -8566.2043 0 -8500.984 610.02503 23732.475 Loop time of 1.19955 on 1 procs for 1000 steps with 2000 atoms Performance: 72.027 ns/day, 0.333 hours/ns, 833.644 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 | 1.1374 | 1.1374 | 1.1374 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096607 | 0.0096607 | 0.0096607 | 0.0 | 0.81 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.045925 | 0.045925 | 0.045925 | 0.0 | 3.83 Other | | 0.006521 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73074 ave 73074 max 73074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73074 Ave neighs/atom = 36.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.375574833835, Press = -0.320097187554491 Setting up Verlet run ... Unit style : metal Current step : 281000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 281000 252.40959 -8566.2043 0 -8500.984 610.02503 23732.475 282000 260.93318 -8566.0685 0 -8498.6457 581.45521 23733.851 Loop time of 1.20006 on 1 procs for 1000 steps with 2000 atoms Performance: 71.996 ns/day, 0.333 hours/ns, 833.290 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 | 1.1381 | 1.1381 | 1.1381 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095818 | 0.0095818 | 0.0095818 | 0.0 | 0.80 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.045875 | 0.045875 | 0.045875 | 0.0 | 3.82 Other | | 0.006504 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3303 ave 3303 max 3303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73115 ave 73115 max 73115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73115 Ave neighs/atom = 36.5575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.376606520639, Press = -0.375646071892702 Setting up Verlet run ... Unit style : metal Current step : 282000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 282000 260.93318 -8566.0685 0 -8498.6457 581.45521 23733.851 283000 253.17886 -8568.5546 0 -8503.1355 1308.6266 23719.709 Loop time of 1.20029 on 1 procs for 1000 steps with 2000 atoms Performance: 71.983 ns/day, 0.333 hours/ns, 833.132 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 | 1.138 | 1.138 | 1.138 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009969 | 0.009969 | 0.009969 | 0.0 | 0.83 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045758 | 0.045758 | 0.045758 | 0.0 | 3.81 Other | | 0.006522 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3352 ave 3352 max 3352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73121 ave 73121 max 73121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73121 Ave neighs/atom = 36.5605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.382230458058, Press = -0.444920335848955 Setting up Verlet run ... Unit style : metal Current step : 283000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 283000 253.17886 -8568.5546 0 -8503.1355 1308.6266 23719.709 284000 258.33917 -8567.8765 0 -8501.124 1624.6488 23718.587 Loop time of 1.20485 on 1 procs for 1000 steps with 2000 atoms Performance: 71.710 ns/day, 0.335 hours/ns, 829.977 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 | 1.1424 | 1.1424 | 1.1424 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009829 | 0.009829 | 0.009829 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045956 | 0.045956 | 0.045956 | 0.0 | 3.81 Other | | 0.006612 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3364 ave 3364 max 3364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73165 ave 73165 max 73165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73165 Ave neighs/atom = 36.5825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.386961624214, Press = -0.438396965257112 Setting up Verlet run ... Unit style : metal Current step : 284000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 284000 258.33917 -8567.8765 0 -8501.124 1624.6488 23718.587 285000 248.7939 -8566.8954 0 -8502.6093 1142.1837 23724.541 Loop time of 1.20568 on 1 procs for 1000 steps with 2000 atoms Performance: 71.661 ns/day, 0.335 hours/ns, 829.406 timesteps/s 100.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1431 | 1.1431 | 1.1431 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099056 | 0.0099056 | 0.0099056 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.04614 | 0.04614 | 0.04614 | 0.0 | 3.83 Other | | 0.006562 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3349 ave 3349 max 3349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73125 ave 73125 max 73125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73125 Ave neighs/atom = 36.5625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.391459118005, Press = -0.393632056389971 Setting up Verlet run ... Unit style : metal Current step : 285000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 285000 248.7939 -8566.8954 0 -8502.6093 1142.1837 23724.541 286000 246.9359 -8567.2226 0 -8503.4166 301.40982 23734.454 Loop time of 1.20315 on 1 procs for 1000 steps with 2000 atoms Performance: 71.812 ns/day, 0.334 hours/ns, 831.152 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 | 1.1408 | 1.1408 | 1.1408 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098643 | 0.0098643 | 0.0098643 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.04591 | 0.04591 | 0.04591 | 0.0 | 3.82 Other | | 0.006573 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3351 ave 3351 max 3351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73152 ave 73152 max 73152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73152 Ave neighs/atom = 36.576 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.390903491394, Press = -0.331642041072795 Setting up Verlet run ... Unit style : metal Current step : 286000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 286000 246.9359 -8567.2226 0 -8503.4166 301.40982 23734.454 287000 254.45875 -8567.5266 0 -8501.7768 196.40206 23736.016 Loop time of 1.21042 on 1 procs for 1000 steps with 2000 atoms Performance: 71.380 ns/day, 0.336 hours/ns, 826.157 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1474 | 1.1474 | 1.1474 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098035 | 0.0098035 | 0.0098035 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.04652 | 0.04652 | 0.04652 | 0.0 | 3.84 Other | | 0.006643 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73092 ave 73092 max 73092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73092 Ave neighs/atom = 36.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.390965794166, Press = -0.324685128705579 Setting up Verlet run ... Unit style : metal Current step : 287000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 287000 254.45875 -8567.5266 0 -8501.7768 196.40206 23736.016 288000 250.8767 -8565.7355 0 -8500.9112 680.43922 23731.919 Loop time of 1.20164 on 1 procs for 1000 steps with 2000 atoms Performance: 71.902 ns/day, 0.334 hours/ns, 832.194 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 | 1.1396 | 1.1396 | 1.1396 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096993 | 0.0096993 | 0.0096993 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.0459 | 0.0459 | 0.0459 | 0.0 | 3.82 Other | | 0.006478 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3308 ave 3308 max 3308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73067 ave 73067 max 73067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73067 Ave neighs/atom = 36.5335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.388125873779, Press = -0.271590272523226 Setting up Verlet run ... Unit style : metal Current step : 288000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 288000 250.8767 -8565.7355 0 -8500.9112 680.43922 23731.919 289000 247.70192 -8567.3991 0 -8503.3952 1877.9133 23713.168 Loop time of 1.19987 on 1 procs for 1000 steps with 2000 atoms Performance: 72.008 ns/day, 0.333 hours/ns, 833.427 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 | 1.1375 | 1.1375 | 1.1375 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097585 | 0.0097585 | 0.0097585 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046008 | 0.046008 | 0.046008 | 0.0 | 3.83 Other | | 0.006542 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3308 ave 3308 max 3308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73135 ave 73135 max 73135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73135 Ave neighs/atom = 36.5675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.389178714662, Press = -0.288117971161221 Setting up Verlet run ... Unit style : metal Current step : 289000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 289000 247.70192 -8567.3991 0 -8503.3952 1877.9133 23713.168 290000 252.66918 -8565.3326 0 -8500.0452 2477.5941 23711.827 Loop time of 1.20048 on 1 procs for 1000 steps with 2000 atoms Performance: 71.971 ns/day, 0.333 hours/ns, 832.998 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 | 1.1383 | 1.1383 | 1.1383 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097387 | 0.0097387 | 0.0097387 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045891 | 0.045891 | 0.045891 | 0.0 | 3.82 Other | | 0.006565 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3306 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73108 ave 73108 max 73108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73108 Ave neighs/atom = 36.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.396996618063, Press = -0.287393744257615 Setting up Verlet run ... Unit style : metal Current step : 290000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 290000 252.66918 -8565.3326 0 -8500.0452 2477.5941 23711.827 291000 250.55886 -8566.8971 0 -8502.155 2679.256 23704.843 Loop time of 1.20324 on 1 procs for 1000 steps with 2000 atoms Performance: 71.806 ns/day, 0.334 hours/ns, 831.092 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1411 | 1.1411 | 1.1411 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097568 | 0.0097568 | 0.0097568 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045829 | 0.045829 | 0.045829 | 0.0 | 3.81 Other | | 0.00658 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3313 ave 3313 max 3313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73167 ave 73167 max 73167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73167 Ave neighs/atom = 36.5835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.399913122804, Press = -0.304485047316721 Setting up Verlet run ... Unit style : metal Current step : 291000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 291000 250.55886 -8566.8971 0 -8502.155 2679.256 23704.843 292000 255.55645 -8566.1182 0 -8500.0847 2852.1008 23705.933 Loop time of 1.20808 on 1 procs for 1000 steps with 2000 atoms Performance: 71.519 ns/day, 0.336 hours/ns, 827.763 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 | 1.1454 | 1.1454 | 1.1454 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098009 | 0.0098009 | 0.0098009 | 0.0 | 0.81 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.046218 | 0.046218 | 0.046218 | 0.0 | 3.83 Other | | 0.006598 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73143 ave 73143 max 73143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73143 Ave neighs/atom = 36.5715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.407346989179, Press = -0.346050170051541 Setting up Verlet run ... Unit style : metal Current step : 292000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 292000 255.55645 -8566.1182 0 -8500.0847 2852.1008 23705.933 293000 253.20411 -8566.1992 0 -8500.7736 2893.6446 23704.687 Loop time of 1.20088 on 1 procs for 1000 steps with 2000 atoms Performance: 71.947 ns/day, 0.334 hours/ns, 832.720 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 | 1.1384 | 1.1384 | 1.1384 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096991 | 0.0096991 | 0.0096991 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046103 | 0.046103 | 0.046103 | 0.0 | 3.84 Other | | 0.006653 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3329 ave 3329 max 3329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73220 ave 73220 max 73220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73220 Ave neighs/atom = 36.61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.405695080724, Press = -0.322916223904923 Setting up Verlet run ... Unit style : metal Current step : 293000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 293000 253.20411 -8566.1992 0 -8500.7736 2893.6446 23704.687 294000 253.82767 -8566.8954 0 -8501.3086 1608.3412 23718.351 Loop time of 1.2007 on 1 procs for 1000 steps with 2000 atoms Performance: 71.958 ns/day, 0.334 hours/ns, 832.847 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 | 1.1384 | 1.1384 | 1.1384 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097885 | 0.0097885 | 0.0097885 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045901 | 0.045901 | 0.045901 | 0.0 | 3.82 Other | | 0.006561 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73154 ave 73154 max 73154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73154 Ave neighs/atom = 36.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.398937788036, Press = -0.301642201771447 Setting up Verlet run ... Unit style : metal Current step : 294000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 294000 253.82767 -8566.8954 0 -8501.3086 1608.3412 23718.351 295000 247.63102 -8567.8744 0 -8503.8888 1322.2749 23719.805 Loop time of 1.20198 on 1 procs for 1000 steps with 2000 atoms Performance: 71.882 ns/day, 0.334 hours/ns, 831.963 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 | 1.1396 | 1.1396 | 1.1396 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009762 | 0.009762 | 0.009762 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045941 | 0.045941 | 0.045941 | 0.0 | 3.82 Other | | 0.006634 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73143 ave 73143 max 73143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73143 Ave neighs/atom = 36.5715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.395290114397, Press = -0.28482008491377 Setting up Verlet run ... Unit style : metal Current step : 295000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 295000 247.63102 -8567.8744 0 -8503.8888 1322.2749 23719.805 296000 253.90264 -8564.7533 0 -8499.1472 1363.2068 23726.512 Loop time of 1.20028 on 1 procs for 1000 steps with 2000 atoms Performance: 71.983 ns/day, 0.333 hours/ns, 833.135 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 | 1.138 | 1.138 | 1.138 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097229 | 0.0097229 | 0.0097229 | 0.0 | 0.81 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.046014 | 0.046014 | 0.046014 | 0.0 | 3.83 Other | | 0.006567 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73143 ave 73143 max 73143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73143 Ave neighs/atom = 36.5715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.396077998568, Press = -0.286498340216563 Setting up Verlet run ... Unit style : metal Current step : 296000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 296000 253.90264 -8564.7533 0 -8499.1472 1363.2068 23726.512 297000 248.59208 -8567.4403 0 -8503.2063 1770.5866 23716.326 Loop time of 1.20476 on 1 procs for 1000 steps with 2000 atoms Performance: 71.715 ns/day, 0.335 hours/ns, 830.039 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 | 1.1425 | 1.1425 | 1.1425 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097086 | 0.0097086 | 0.0097086 | 0.0 | 0.81 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.045917 | 0.045917 | 0.045917 | 0.0 | 3.81 Other | | 0.006649 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73139 ave 73139 max 73139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73139 Ave neighs/atom = 36.5695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.402220489622, Press = -0.324440343582235 Setting up Verlet run ... Unit style : metal Current step : 297000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 297000 248.59208 -8567.4403 0 -8503.2063 1770.5866 23716.326 298000 250.58186 -8566.4376 0 -8501.6895 3917.9606 23692.426 Loop time of 1.203 on 1 procs for 1000 steps with 2000 atoms Performance: 71.820 ns/day, 0.334 hours/ns, 831.255 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1409 | 1.1409 | 1.1409 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098362 | 0.0098362 | 0.0098362 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045841 | 0.045841 | 0.045841 | 0.0 | 3.81 Other | | 0.006407 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3347 ave 3347 max 3347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73192 ave 73192 max 73192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73192 Ave neighs/atom = 36.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.403323426255, Press = -0.385207082905848 Setting up Verlet run ... Unit style : metal Current step : 298000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 298000 250.58186 -8566.4376 0 -8501.6895 3917.9606 23692.426 299000 246.3022 -8569.3173 0 -8505.675 3322.3093 23692.875 Loop time of 1.20045 on 1 procs for 1000 steps with 2000 atoms Performance: 71.973 ns/day, 0.333 hours/ns, 833.019 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 | 1.1378 | 1.1378 | 1.1378 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010108 | 0.010108 | 0.010108 | 0.0 | 0.84 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045949 | 0.045949 | 0.045949 | 0.0 | 3.83 Other | | 0.006585 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73231 ave 73231 max 73231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73231 Ave neighs/atom = 36.6155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.39620941098, Press = -0.35225538786048 Setting up Verlet run ... Unit style : metal Current step : 299000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 299000 246.3022 -8569.3173 0 -8505.675 3322.3093 23692.875 300000 255.43708 -8566.2709 0 -8500.2682 1656.5193 23721.155 Loop time of 1.20345 on 1 procs for 1000 steps with 2000 atoms Performance: 71.793 ns/day, 0.334 hours/ns, 830.943 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 | 1.1408 | 1.1408 | 1.1408 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098765 | 0.0098765 | 0.0098765 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046094 | 0.046094 | 0.046094 | 0.0 | 3.83 Other | | 0.006644 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73254 ave 73254 max 73254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73254 Ave neighs/atom = 36.627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.391938218518, Press = -0.274521710157838 Setting up Verlet run ... Unit style : metal Current step : 300000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 300000 255.43708 -8566.2709 0 -8500.2682 1656.5193 23721.155 301000 252.16987 -8567.2971 0 -8502.1387 1144.7204 23724.623 Loop time of 1.2005 on 1 procs for 1000 steps with 2000 atoms Performance: 71.970 ns/day, 0.333 hours/ns, 832.988 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 | 1.1382 | 1.1382 | 1.1382 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096776 | 0.0096776 | 0.0096776 | 0.0 | 0.81 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.045931 | 0.045931 | 0.045931 | 0.0 | 3.83 Other | | 0.006638 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3329 ave 3329 max 3329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73184 ave 73184 max 73184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73184 Ave neighs/atom = 36.592 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.391931436871, Press = -0.2757018718948 Setting up Verlet run ... Unit style : metal Current step : 301000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 301000 252.16987 -8567.2971 0 -8502.1387 1144.7204 23724.623 302000 261.84006 -8567.3345 0 -8499.6774 1651.9228 23718.945 Loop time of 1.20607 on 1 procs for 1000 steps with 2000 atoms Performance: 71.637 ns/day, 0.335 hours/ns, 829.137 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 | 1.1437 | 1.1437 | 1.1437 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096726 | 0.0096726 | 0.0096726 | 0.0 | 0.80 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.046074 | 0.046074 | 0.046074 | 0.0 | 3.82 Other | | 0.00656 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3316 ave 3316 max 3316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73233 ave 73233 max 73233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73233 Ave neighs/atom = 36.6165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.401439961959, Press = -0.289027990303129 Setting up Verlet run ... Unit style : metal Current step : 302000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 302000 261.84006 -8567.3345 0 -8499.6774 1651.9228 23718.945 303000 257.39422 -8569.6149 0 -8503.1065 2065.3656 23708.142 Loop time of 1.19966 on 1 procs for 1000 steps with 2000 atoms Performance: 72.021 ns/day, 0.333 hours/ns, 833.571 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 | 1.1372 | 1.1372 | 1.1372 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098364 | 0.0098364 | 0.0098364 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.04601 | 0.04601 | 0.04601 | 0.0 | 3.84 Other | | 0.00658 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73157 ave 73157 max 73157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73157 Ave neighs/atom = 36.5785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.401917594977, Press = -0.277909700368968 Setting up Verlet run ... Unit style : metal Current step : 303000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 303000 257.39422 -8569.6149 0 -8503.1065 2065.3656 23708.142 304000 251.96954 -8567.1028 0 -8501.9962 2937.3279 23702.619 Loop time of 1.20035 on 1 procs for 1000 steps with 2000 atoms Performance: 71.979 ns/day, 0.333 hours/ns, 833.089 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 | 1.1383 | 1.1383 | 1.1383 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098236 | 0.0098236 | 0.0098236 | 0.0 | 0.82 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045773 | 0.045773 | 0.045773 | 0.0 | 3.81 Other | | 0.006441 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73181 ave 73181 max 73181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73181 Ave neighs/atom = 36.5905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.39859187382, Press = -0.26865159897674 Setting up Verlet run ... Unit style : metal Current step : 304000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 304000 251.96954 -8567.1028 0 -8501.9962 2937.3279 23702.619 305000 256.48339 -8566.2037 0 -8499.9307 2376.0153 23710.079 Loop time of 1.20169 on 1 procs for 1000 steps with 2000 atoms Performance: 71.899 ns/day, 0.334 hours/ns, 832.164 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 | 1.1391 | 1.1391 | 1.1391 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099356 | 0.0099356 | 0.0099356 | 0.0 | 0.83 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045977 | 0.045977 | 0.045977 | 0.0 | 3.83 Other | | 0.006625 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73246 ave 73246 max 73246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73246 Ave neighs/atom = 36.623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.390991324714, Press = -0.235527038092312 Setting up Verlet run ... Unit style : metal Current step : 305000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 305000 256.48339 -8566.2037 0 -8499.9307 2376.0153 23710.079 306000 258.9308 -8569.8764 0 -8502.971 1759.3709 23712.438 Loop time of 1.20258 on 1 procs for 1000 steps with 2000 atoms Performance: 71.845 ns/day, 0.334 hours/ns, 831.544 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 | 1.1401 | 1.1401 | 1.1401 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098021 | 0.0098021 | 0.0098021 | 0.0 | 0.82 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.046023 | 0.046023 | 0.046023 | 0.0 | 3.83 Other | | 0.006641 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73269 ave 73269 max 73269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73269 Ave neighs/atom = 36.6345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.390612101864, Press = -0.197210973699587 Setting up Verlet run ... Unit style : metal Current step : 306000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 306000 258.9308 -8569.8764 0 -8502.971 1759.3709 23712.438 307000 251.61241 -8565.7564 0 -8500.742 2622.9759 23708.208 Loop time of 1.2037 on 1 procs for 1000 steps with 2000 atoms Performance: 71.779 ns/day, 0.334 hours/ns, 830.773 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 | 1.1414 | 1.1414 | 1.1414 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096655 | 0.0096655 | 0.0096655 | 0.0 | 0.80 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.046044 | 0.046044 | 0.046044 | 0.0 | 3.83 Other | | 0.006542 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3301 ave 3301 max 3301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73137 ave 73137 max 73137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73137 Ave neighs/atom = 36.5685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.389110180003, Press = -0.196757192024049 Setting up Verlet run ... Unit style : metal Current step : 307000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 307000 251.61241 -8565.7564 0 -8500.742 2622.9759 23708.208 308000 250.17714 -8567.7905 0 -8503.1469 1919.6394 23713.174 Loop time of 1.20502 on 1 procs for 1000 steps with 2000 atoms Performance: 71.700 ns/day, 0.335 hours/ns, 829.860 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 | 1.1426 | 1.1426 | 1.1426 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097601 | 0.0097601 | 0.0097601 | 0.0 | 0.81 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.046026 | 0.046026 | 0.046026 | 0.0 | 3.82 Other | | 0.006674 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3321 ave 3321 max 3321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73114 ave 73114 max 73114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73114 Ave neighs/atom = 36.557 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.380123294829, Press = -0.226017965887817 Setting up Verlet run ... Unit style : metal Current step : 308000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 308000 250.17714 -8567.7905 0 -8503.1469 1919.6394 23713.174 309000 252.62785 -8566.5199 0 -8501.2431 841.02481 23730.155 Loop time of 1.19977 on 1 procs for 1000 steps with 2000 atoms Performance: 72.014 ns/day, 0.333 hours/ns, 833.491 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 | 1.1376 | 1.1376 | 1.1376 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097122 | 0.0097122 | 0.0097122 | 0.0 | 0.81 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045852 | 0.045852 | 0.045852 | 0.0 | 3.82 Other | | 0.006577 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73074 ave 73074 max 73074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73074 Ave neighs/atom = 36.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.380853927914, Press = -0.25158341878252 Setting up Verlet run ... Unit style : metal Current step : 309000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 309000 252.62785 -8566.5199 0 -8501.2431 841.02481 23730.155 310000 255.72201 -8566.56 0 -8500.4838 403.01763 23735.535 Loop time of 1.20535 on 1 procs for 1000 steps with 2000 atoms Performance: 71.680 ns/day, 0.335 hours/ns, 829.635 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 | 1.143 | 1.143 | 1.143 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096655 | 0.0096655 | 0.0096655 | 0.0 | 0.80 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.04613 | 0.04613 | 0.04613 | 0.0 | 3.83 Other | | 0.00656 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3321 ave 3321 max 3321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73145 ave 73145 max 73145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73145 Ave neighs/atom = 36.5725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.383835326639, Press = -0.22811286428445 Setting up Verlet run ... Unit style : metal Current step : 310000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 310000 255.72201 -8566.56 0 -8500.4838 403.01763 23735.535 311000 248.41406 -8567.9178 0 -8503.7298 533.55652 23729.776 Loop time of 1.19859 on 1 procs for 1000 steps with 2000 atoms Performance: 72.085 ns/day, 0.333 hours/ns, 834.316 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1364 | 1.1364 | 1.1364 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095181 | 0.0095181 | 0.0095181 | 0.0 | 0.79 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046068 | 0.046068 | 0.046068 | 0.0 | 3.84 Other | | 0.006583 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3295 ave 3295 max 3295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73085 ave 73085 max 73085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73085 Ave neighs/atom = 36.5425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.388977529552, Press = -0.173731529715341 Setting up Verlet run ... Unit style : metal Current step : 311000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 311000 248.41406 -8567.9178 0 -8503.7298 533.55652 23729.776 312000 255.458 -8565.8172 0 -8499.8092 2142.8974 23714.286 Loop time of 1.20419 on 1 procs for 1000 steps with 2000 atoms Performance: 71.749 ns/day, 0.334 hours/ns, 830.434 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 | 1.1418 | 1.1418 | 1.1418 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097454 | 0.0097454 | 0.0097454 | 0.0 | 0.81 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.046057 | 0.046057 | 0.046057 | 0.0 | 3.82 Other | | 0.006541 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3291 ave 3291 max 3291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73051 ave 73051 max 73051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73051 Ave neighs/atom = 36.5255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.388648396718, Press = -0.0010630667819453 Setting up Verlet run ... Unit style : metal Current step : 312000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 312000 255.458 -8565.8172 0 -8499.8092 2142.8974 23714.286 313000 257.70413 -8569.1934 0 -8502.605 1581.4868 23714.822 Loop time of 1.19882 on 1 procs for 1000 steps with 2000 atoms Performance: 72.071 ns/day, 0.333 hours/ns, 834.153 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 | 1.1367 | 1.1367 | 1.1367 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096779 | 0.0096779 | 0.0096779 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045914 | 0.045914 | 0.045914 | 0.0 | 3.83 Other | | 0.006505 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3310 ave 3310 max 3310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73116 ave 73116 max 73116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73116 Ave neighs/atom = 36.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.393646644153, Press = -0.00760668220411199 Setting up Verlet run ... Unit style : metal Current step : 313000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 313000 257.70413 -8569.1934 0 -8502.605 1581.4868 23714.822 314000 255.56948 -8567.1198 0 -8501.0829 695.14177 23729.902 Loop time of 1.2001 on 1 procs for 1000 steps with 2000 atoms Performance: 71.994 ns/day, 0.333 hours/ns, 833.262 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 | 1.1378 | 1.1378 | 1.1378 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097859 | 0.0097859 | 0.0097859 | 0.0 | 0.82 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.045966 | 0.045966 | 0.045966 | 0.0 | 3.83 Other | | 0.006578 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73159 ave 73159 max 73159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73159 Ave neighs/atom = 36.5795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.396055372824, Press = -0.164899337640142 Setting up Verlet run ... Unit style : metal Current step : 314000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 314000 255.56948 -8567.1198 0 -8501.0829 695.14177 23729.902 315000 255.47494 -8567.27 0 -8501.2576 730.35702 23729.853 Loop time of 1.20304 on 1 procs for 1000 steps with 2000 atoms Performance: 71.818 ns/day, 0.334 hours/ns, 831.225 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1407 | 1.1407 | 1.1407 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097058 | 0.0097058 | 0.0097058 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046005 | 0.046005 | 0.046005 | 0.0 | 3.82 Other | | 0.006607 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3328 ave 3328 max 3328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73103 ave 73103 max 73103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73103 Ave neighs/atom = 36.5515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.39076480988, Press = -0.109958562663449 Setting up Verlet run ... Unit style : metal Current step : 315000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 315000 255.47494 -8567.27 0 -8501.2576 730.35702 23729.853 316000 252.81586 -8568.3604 0 -8503.035 1593.6075 23716.625 Loop time of 1.20771 on 1 procs for 1000 steps with 2000 atoms Performance: 71.540 ns/day, 0.335 hours/ns, 828.014 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 | 1.1452 | 1.1452 | 1.1452 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098825 | 0.0098825 | 0.0098825 | 0.0 | 0.82 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.046051 | 0.046051 | 0.046051 | 0.0 | 3.81 Other | | 0.006519 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3363 ave 3363 max 3363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73078 ave 73078 max 73078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73078 Ave neighs/atom = 36.539 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.395838297097, Press = -0.0857893764508639 Setting up Verlet run ... Unit style : metal Current step : 316000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 316000 252.81586 -8568.3604 0 -8503.035 1593.6075 23716.625 317000 251.76335 -8566.1182 0 -8501.0648 2180.4901 23712.53 Loop time of 1.20186 on 1 procs for 1000 steps with 2000 atoms Performance: 71.889 ns/day, 0.334 hours/ns, 832.043 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 | 1.1394 | 1.1394 | 1.1394 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098264 | 0.0098264 | 0.0098264 | 0.0 | 0.82 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.045975 | 0.045975 | 0.045975 | 0.0 | 3.83 Other | | 0.006657 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3368 ave 3368 max 3368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73203 ave 73203 max 73203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73203 Ave neighs/atom = 36.6015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.399656927183, Press = -0.0225073832284398 Setting up Verlet run ... Unit style : metal Current step : 317000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 317000 251.76335 -8566.1182 0 -8501.0648 2180.4901 23712.53 318000 253.99776 -8567.9009 0 -8502.2701 1670.4997 23717.233 Loop time of 1.20506 on 1 procs for 1000 steps with 2000 atoms Performance: 71.698 ns/day, 0.335 hours/ns, 829.835 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 | 1.1425 | 1.1425 | 1.1425 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098681 | 0.0098681 | 0.0098681 | 0.0 | 0.82 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.046111 | 0.046111 | 0.046111 | 0.0 | 3.83 Other | | 0.006606 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73126 ave 73126 max 73126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73126 Ave neighs/atom = 36.563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.406088777443, Press = -0.100400945576829 Setting up Verlet run ... Unit style : metal Current step : 318000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 318000 253.99776 -8567.9009 0 -8502.2701 1670.4997 23717.233 319000 255.92069 -8566.3576 0 -8500.2299 1510.1088 23721.799 Loop time of 1.20588 on 1 procs for 1000 steps with 2000 atoms Performance: 71.649 ns/day, 0.335 hours/ns, 829.270 timesteps/s 100.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1432 | 1.1432 | 1.1432 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009954 | 0.009954 | 0.009954 | 0.0 | 0.83 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046204 | 0.046204 | 0.046204 | 0.0 | 3.83 Other | | 0.006556 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3354 ave 3354 max 3354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73126 ave 73126 max 73126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73126 Ave neighs/atom = 36.563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.407571651509, Press = -0.147163641036702 Setting up Verlet run ... Unit style : metal Current step : 319000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 319000 255.92069 -8566.3576 0 -8500.2299 1510.1088 23721.799 320000 251.63702 -8567.0851 0 -8502.0643 745.73604 23729.486 Loop time of 1.20027 on 1 procs for 1000 steps with 2000 atoms Performance: 71.984 ns/day, 0.333 hours/ns, 833.147 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 | 1.138 | 1.138 | 1.138 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097878 | 0.0097878 | 0.0097878 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045896 | 0.045896 | 0.045896 | 0.0 | 3.82 Other | | 0.006541 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3346 ave 3346 max 3346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73205 ave 73205 max 73205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73205 Ave neighs/atom = 36.6025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.404461409441, Press = -0.140478881520517 Setting up Verlet run ... Unit style : metal Current step : 320000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 320000 251.63702 -8567.0851 0 -8502.0643 745.73604 23729.486 321000 259.63391 -8568.0717 0 -8500.9847 490.63441 23731.677 Loop time of 1.2002 on 1 procs for 1000 steps with 2000 atoms Performance: 71.988 ns/day, 0.333 hours/ns, 833.197 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 | 1.1375 | 1.1375 | 1.1375 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010174 | 0.010174 | 0.010174 | 0.0 | 0.85 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045949 | 0.045949 | 0.045949 | 0.0 | 3.83 Other | | 0.006572 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3362 ave 3362 max 3362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73170 ave 73170 max 73170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73170 Ave neighs/atom = 36.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.403524091526, Press = -0.154565435347448 Setting up Verlet run ... Unit style : metal Current step : 321000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 321000 259.63391 -8568.0717 0 -8500.9847 490.63441 23731.677 322000 251.16614 -8567.5828 0 -8502.6838 800.22752 23726.911 Loop time of 1.20054 on 1 procs for 1000 steps with 2000 atoms Performance: 71.968 ns/day, 0.333 hours/ns, 832.960 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 | 1.1381 | 1.1381 | 1.1381 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096927 | 0.0096927 | 0.0096927 | 0.0 | 0.81 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.046159 | 0.046159 | 0.046159 | 0.0 | 3.84 Other | | 0.006532 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3307 ave 3307 max 3307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73084 ave 73084 max 73084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73084 Ave neighs/atom = 36.542 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.40055205997, Press = -0.124541425914519 Setting up Verlet run ... Unit style : metal Current step : 322000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 322000 251.16614 -8567.5828 0 -8502.6838 800.22752 23726.911 323000 258.55641 -8568.4866 0 -8501.6779 1612.7639 23717.637 Loop time of 1.20213 on 1 procs for 1000 steps with 2000 atoms Performance: 71.872 ns/day, 0.334 hours/ns, 831.855 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 | 1.1396 | 1.1396 | 1.1396 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099015 | 0.0099015 | 0.0099015 | 0.0 | 0.82 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045964 | 0.045964 | 0.045964 | 0.0 | 3.82 Other | | 0.00664 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73087 ave 73087 max 73087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73087 Ave neighs/atom = 36.5435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.402352373734, Press = -0.0323371402402486 Setting up Verlet run ... Unit style : metal Current step : 323000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 323000 258.55641 -8568.4866 0 -8501.6779 1612.7639 23717.637 324000 256.78747 -8565.2455 0 -8498.894 2012.6371 23718.603 Loop time of 1.20267 on 1 procs for 1000 steps with 2000 atoms Performance: 71.840 ns/day, 0.334 hours/ns, 831.484 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1404 | 1.1404 | 1.1404 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097575 | 0.0097575 | 0.0097575 | 0.0 | 0.81 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.045866 | 0.045866 | 0.045866 | 0.0 | 3.81 Other | | 0.006598 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3315 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73125 ave 73125 max 73125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73125 Ave neighs/atom = 36.5625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.40505892298, Press = -0.00100634049438332 Setting up Verlet run ... Unit style : metal Current step : 324000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 324000 256.78747 -8565.2455 0 -8498.894 2012.6371 23718.603 325000 251.09177 -8568.2315 0 -8503.3516 1084.2863 23721.591 Loop time of 1.19935 on 1 procs for 1000 steps with 2000 atoms Performance: 72.039 ns/day, 0.333 hours/ns, 833.787 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 | 1.1371 | 1.1371 | 1.1371 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096643 | 0.0096643 | 0.0096643 | 0.0 | 0.81 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.045994 | 0.045994 | 0.045994 | 0.0 | 3.83 Other | | 0.006546 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3306 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73159 ave 73159 max 73159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73159 Ave neighs/atom = 36.5795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.408664833074, Press = -0.0672555144666921 Setting up Verlet run ... Unit style : metal Current step : 325000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 325000 251.09177 -8568.2315 0 -8503.3516 1084.2863 23721.591 326000 257.33975 -8567.1037 0 -8500.6095 739.65565 23730.542 Loop time of 1.20162 on 1 procs for 1000 steps with 2000 atoms Performance: 71.903 ns/day, 0.334 hours/ns, 832.208 timesteps/s 100.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1395 | 1.1395 | 1.1395 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096083 | 0.0096083 | 0.0096083 | 0.0 | 0.80 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045981 | 0.045981 | 0.045981 | 0.0 | 3.83 Other | | 0.006561 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3293 ave 3293 max 3293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73169 ave 73169 max 73169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73169 Ave neighs/atom = 36.5845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.413021284608, Press = -0.135329690407375 Setting up Verlet run ... Unit style : metal Current step : 326000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 326000 257.33975 -8567.1037 0 -8500.6095 739.65565 23730.542 327000 247.16333 -8568.2183 0 -8504.3535 743.85986 23727.015 Loop time of 1.20528 on 1 procs for 1000 steps with 2000 atoms Performance: 71.685 ns/day, 0.335 hours/ns, 829.683 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 | 1.1429 | 1.1429 | 1.1429 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096781 | 0.0096781 | 0.0096781 | 0.0 | 0.80 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046113 | 0.046113 | 0.046113 | 0.0 | 3.83 Other | | 0.006531 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3305 ave 3305 max 3305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73034 ave 73034 max 73034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73034 Ave neighs/atom = 36.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.412227252139, Press = -0.161875972904049 Setting up Verlet run ... Unit style : metal Current step : 327000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 327000 247.16333 -8568.2183 0 -8504.3535 743.85986 23727.015 328000 258.20068 -8567.7028 0 -8500.986 914.16822 23727.666 Loop time of 1.20614 on 1 procs for 1000 steps with 2000 atoms Performance: 71.633 ns/day, 0.335 hours/ns, 829.090 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 | 1.1436 | 1.1436 | 1.1436 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096953 | 0.0096953 | 0.0096953 | 0.0 | 0.80 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046183 | 0.046183 | 0.046183 | 0.0 | 3.83 Other | | 0.00663 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3307 ave 3307 max 3307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73113 ave 73113 max 73113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73113 Ave neighs/atom = 36.5565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.407202470346, Press = -0.183554778433069 Setting up Verlet run ... Unit style : metal Current step : 328000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 328000 258.20068 -8567.7028 0 -8500.986 914.16822 23727.666 329000 256.98756 -8566.1047 0 -8499.7014 1150.771 23727.569 Loop time of 1.20814 on 1 procs for 1000 steps with 2000 atoms Performance: 71.515 ns/day, 0.336 hours/ns, 827.716 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 | 1.1459 | 1.1459 | 1.1459 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096297 | 0.0096297 | 0.0096297 | 0.0 | 0.80 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045997 | 0.045997 | 0.045997 | 0.0 | 3.81 Other | | 0.006569 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73116 ave 73116 max 73116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73116 Ave neighs/atom = 36.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.403708676375, Press = -0.16826581440149 Setting up Verlet run ... Unit style : metal Current step : 329000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 329000 256.98756 -8566.1047 0 -8499.7014 1150.771 23727.569 330000 251.27344 -8568.1831 0 -8503.2563 1925.2191 23714.036 Loop time of 1.20016 on 1 procs for 1000 steps with 2000 atoms Performance: 71.990 ns/day, 0.333 hours/ns, 833.223 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 | 1.1379 | 1.1379 | 1.1379 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097771 | 0.0097771 | 0.0097771 | 0.0 | 0.81 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045925 | 0.045925 | 0.045925 | 0.0 | 3.83 Other | | 0.006581 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3314 ave 3314 max 3314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73056 ave 73056 max 73056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73056 Ave neighs/atom = 36.528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.406660158379, Press = -0.116609020331984 Setting up Verlet run ... Unit style : metal Current step : 330000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 330000 251.27344 -8568.1831 0 -8503.2563 1925.2191 23714.036 331000 262.89107 -8566.9106 0 -8498.9819 2811.9113 23706.066 Loop time of 1.20316 on 1 procs for 1000 steps with 2000 atoms Performance: 71.811 ns/day, 0.334 hours/ns, 831.143 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1409 | 1.1409 | 1.1409 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097167 | 0.0097167 | 0.0097167 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045937 | 0.045937 | 0.045937 | 0.0 | 3.82 Other | | 0.006592 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3295 ave 3295 max 3295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73102 ave 73102 max 73102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73102 Ave neighs/atom = 36.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.412892864168, Press = -0.0580414286548466 Setting up Verlet run ... Unit style : metal Current step : 331000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 331000 262.89107 -8566.9106 0 -8498.9819 2811.9113 23706.066 332000 251.37724 -8567.6601 0 -8502.7065 2107.9761 23711.487 Loop time of 1.21721 on 1 procs for 1000 steps with 2000 atoms Performance: 70.982 ns/day, 0.338 hours/ns, 821.552 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 | 1.1536 | 1.1536 | 1.1536 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099244 | 0.0099244 | 0.0099244 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046991 | 0.046991 | 0.046991 | 0.0 | 3.86 Other | | 0.006638 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73094 ave 73094 max 73094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73094 Ave neighs/atom = 36.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.41552155668, Press = -0.0918604780345905 Setting up Verlet run ... Unit style : metal Current step : 332000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 332000 251.37724 -8567.6601 0 -8502.7065 2107.9761 23711.487 333000 255.73261 -8565.7742 0 -8499.6951 1410.9028 23723.685 Loop time of 1.20121 on 1 procs for 1000 steps with 2000 atoms Performance: 71.927 ns/day, 0.334 hours/ns, 832.492 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 | 1.1389 | 1.1389 | 1.1389 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098262 | 0.0098262 | 0.0098262 | 0.0 | 0.82 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.045891 | 0.045891 | 0.045891 | 0.0 | 3.82 Other | | 0.006558 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73147 ave 73147 max 73147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73147 Ave neighs/atom = 36.5735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.422977869691, Press = -0.173583913692302 Setting up Verlet run ... Unit style : metal Current step : 333000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 333000 255.73261 -8565.7742 0 -8499.6951 1410.9028 23723.685 334000 251.57267 -8567.3808 0 -8502.3767 1346.7462 23721.251 Loop time of 1.2036 on 1 procs for 1000 steps with 2000 atoms Performance: 71.785 ns/day, 0.334 hours/ns, 830.842 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 | 1.1409 | 1.1409 | 1.1409 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096927 | 0.0096927 | 0.0096927 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046445 | 0.046445 | 0.046445 | 0.0 | 3.86 Other | | 0.006548 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3303 ave 3303 max 3303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73026 ave 73026 max 73026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73026 Ave neighs/atom = 36.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.42216074523, Press = -0.161448647953141 Setting up Verlet run ... Unit style : metal Current step : 334000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 334000 251.57267 -8567.3808 0 -8502.3767 1346.7462 23721.251 335000 253.82133 -8565.8749 0 -8500.2898 1951.0999 23718 Loop time of 1.20515 on 1 procs for 1000 steps with 2000 atoms Performance: 71.693 ns/day, 0.335 hours/ns, 829.776 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 | 1.1426 | 1.1426 | 1.1426 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099261 | 0.0099261 | 0.0099261 | 0.0 | 0.82 Output | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.00 Modify | 0.046035 | 0.046035 | 0.046035 | 0.0 | 3.82 Other | | 0.006615 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73126 ave 73126 max 73126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73126 Ave neighs/atom = 36.563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.428372466253, Press = -0.160341806983104 Setting up Verlet run ... Unit style : metal Current step : 335000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 335000 253.82133 -8565.8749 0 -8500.2898 1951.0999 23718 336000 258.73321 -8568.0099 0 -8501.1556 1962.7578 23712.602 Loop time of 1.20233 on 1 procs for 1000 steps with 2000 atoms Performance: 71.861 ns/day, 0.334 hours/ns, 831.722 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 | 1.1397 | 1.1397 | 1.1397 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098674 | 0.0098674 | 0.0098674 | 0.0 | 0.82 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.04609 | 0.04609 | 0.04609 | 0.0 | 3.83 Other | | 0.00663 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73185 ave 73185 max 73185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73185 Ave neighs/atom = 36.5925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.428208918269, Press = -0.133867983187564 Setting up Verlet run ... Unit style : metal Current step : 336000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 336000 258.73321 -8568.0099 0 -8501.1556 1962.7578 23712.602 337000 254.72841 -8568.5153 0 -8502.6958 2972.5468 23700.427 Loop time of 1.20344 on 1 procs for 1000 steps with 2000 atoms Performance: 71.794 ns/day, 0.334 hours/ns, 830.951 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 | 1.1408 | 1.1408 | 1.1408 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099092 | 0.0099092 | 0.0099092 | 0.0 | 0.82 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.046139 | 0.046139 | 0.046139 | 0.0 | 3.83 Other | | 0.006612 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3366 ave 3366 max 3366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73148 ave 73148 max 73148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73148 Ave neighs/atom = 36.574 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.432941747877, Press = -0.152755185352644 Setting up Verlet run ... Unit style : metal Current step : 337000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 337000 254.72841 -8568.5153 0 -8502.6958 2972.5468 23700.427 338000 256.69797 -8565.801 0 -8499.4726 2840.702 23707.086 Loop time of 1.21524 on 1 procs for 1000 steps with 2000 atoms Performance: 71.097 ns/day, 0.338 hours/ns, 822.884 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 | 1.1524 | 1.1524 | 1.1524 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098953 | 0.0098953 | 0.0098953 | 0.0 | 0.81 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.046264 | 0.046264 | 0.046264 | 0.0 | 3.81 Other | | 0.006647 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3373 ave 3373 max 3373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73185 ave 73185 max 73185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73185 Ave neighs/atom = 36.5925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.436687223404, Press = -0.114068797449861 Setting up Verlet run ... Unit style : metal Current step : 338000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 338000 256.69797 -8565.801 0 -8499.4726 2840.702 23707.086 339000 244.02292 -8566.3762 0 -8503.3229 2378.0652 23709.408 Loop time of 1.20053 on 1 procs for 1000 steps with 2000 atoms Performance: 71.968 ns/day, 0.333 hours/ns, 832.963 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1383 | 1.1383 | 1.1383 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097079 | 0.0097079 | 0.0097079 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045893 | 0.045893 | 0.045893 | 0.0 | 3.82 Other | | 0.00658 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3352 ave 3352 max 3352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73142 ave 73142 max 73142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73142 Ave neighs/atom = 36.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.444506105264, Press = -0.165706745516755 Setting up Verlet run ... Unit style : metal Current step : 339000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 339000 244.02292 -8566.3762 0 -8503.3229 2378.0652 23709.408 340000 254.23492 -8566.7865 0 -8501.0944 1208.1972 23725.26 Loop time of 1.20122 on 1 procs for 1000 steps with 2000 atoms Performance: 71.927 ns/day, 0.334 hours/ns, 832.484 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 | 1.1389 | 1.1389 | 1.1389 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098152 | 0.0098152 | 0.0098152 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.04595 | 0.04595 | 0.04595 | 0.0 | 3.83 Other | | 0.006594 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3356 ave 3356 max 3356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73211 ave 73211 max 73211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73211 Ave neighs/atom = 36.6055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.444896781688, Press = -0.161727786155367 Setting up Verlet run ... Unit style : metal Current step : 340000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 340000 254.23492 -8566.7865 0 -8501.0944 1208.1972 23725.26 341000 256.28757 -8568.2831 0 -8502.0607 503.36454 23730.35 Loop time of 1.19971 on 1 procs for 1000 steps with 2000 atoms Performance: 72.017 ns/day, 0.333 hours/ns, 833.533 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 | 1.1373 | 1.1373 | 1.1373 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097897 | 0.0097897 | 0.0097897 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.04596 | 0.04596 | 0.04596 | 0.0 | 3.83 Other | | 0.006649 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73175 ave 73175 max 73175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73175 Ave neighs/atom = 36.5875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.442176727044, Press = -0.208805344384897 Setting up Verlet run ... Unit style : metal Current step : 341000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 341000 256.28757 -8568.2831 0 -8502.0607 503.36454 23730.35 342000 257.19945 -8566.67 0 -8500.212 675.49188 23733.261 Loop time of 1.20428 on 1 procs for 1000 steps with 2000 atoms Performance: 71.744 ns/day, 0.335 hours/ns, 830.374 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1417 | 1.1417 | 1.1417 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097802 | 0.0097802 | 0.0097802 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046122 | 0.046122 | 0.046122 | 0.0 | 3.83 Other | | 0.006626 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3364 ave 3364 max 3364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73155 ave 73155 max 73155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73155 Ave neighs/atom = 36.5775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.442323495033, Press = -0.234113587673754 Setting up Verlet run ... Unit style : metal Current step : 342000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 342000 257.19945 -8566.67 0 -8500.212 675.49188 23733.261 343000 244.61163 -8565.7329 0 -8502.5274 1929.3335 23717.515 Loop time of 1.20076 on 1 procs for 1000 steps with 2000 atoms Performance: 71.954 ns/day, 0.334 hours/ns, 832.802 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 | 1.1385 | 1.1385 | 1.1385 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009779 | 0.009779 | 0.009779 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045941 | 0.045941 | 0.045941 | 0.0 | 3.83 Other | | 0.006572 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3298 ave 3298 max 3298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73097 ave 73097 max 73097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73097 Ave neighs/atom = 36.5485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.442457931312, Press = -0.224854165005212 Setting up Verlet run ... Unit style : metal Current step : 343000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 343000 244.61163 -8565.7329 0 -8502.5274 1929.3335 23717.515 344000 257.39425 -8564.7194 0 -8498.211 2894.7182 23708.648 Loop time of 1.21069 on 1 procs for 1000 steps with 2000 atoms Performance: 71.364 ns/day, 0.336 hours/ns, 825.977 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 | 1.148 | 1.148 | 1.148 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097947 | 0.0097947 | 0.0097947 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046253 | 0.046253 | 0.046253 | 0.0 | 3.82 Other | | 0.006634 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3328 ave 3328 max 3328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73133 ave 73133 max 73133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73133 Ave neighs/atom = 36.5665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.447459561881, Press = -0.154968793864388 Setting up Verlet run ... Unit style : metal Current step : 344000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 344000 257.39425 -8564.7194 0 -8498.211 2894.7182 23708.648 345000 253.60545 -8567.2943 0 -8501.765 3071.8227 23701.274 Loop time of 1.20329 on 1 procs for 1000 steps with 2000 atoms Performance: 71.803 ns/day, 0.334 hours/ns, 831.053 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1409 | 1.1409 | 1.1409 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097597 | 0.0097597 | 0.0097597 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046125 | 0.046125 | 0.046125 | 0.0 | 3.83 Other | | 0.006536 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73178 ave 73178 max 73178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73178 Ave neighs/atom = 36.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.445321319404, Press = -0.108496026732883 Setting up Verlet run ... Unit style : metal Current step : 345000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 345000 253.60545 -8567.2943 0 -8501.765 3071.8227 23701.274 346000 251.57409 -8568.1248 0 -8503.1204 1108.1475 23722.201 Loop time of 1.201 on 1 procs for 1000 steps with 2000 atoms Performance: 71.940 ns/day, 0.334 hours/ns, 832.636 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 | 1.139 | 1.139 | 1.139 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095692 | 0.0095692 | 0.0095692 | 0.0 | 0.80 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.045883 | 0.045883 | 0.045883 | 0.0 | 3.82 Other | | 0.006565 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3251 ave 3251 max 3251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73122 ave 73122 max 73122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73122 Ave neighs/atom = 36.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.44612398477, Press = -0.114642391078595 Setting up Verlet run ... Unit style : metal Current step : 346000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 346000 251.57409 -8568.1248 0 -8503.1204 1108.1475 23722.201 347000 256.476 -8566.6316 0 -8500.3605 323.49452 23736.093 Loop time of 1.20035 on 1 procs for 1000 steps with 2000 atoms Performance: 71.979 ns/day, 0.333 hours/ns, 833.091 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 | 1.1379 | 1.1379 | 1.1379 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096796 | 0.0096796 | 0.0096796 | 0.0 | 0.81 Output | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.00 Modify | 0.046195 | 0.046195 | 0.046195 | 0.0 | 3.85 Other | | 0.006569 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3269 ave 3269 max 3269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73055 ave 73055 max 73055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73055 Ave neighs/atom = 36.5275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.452748975895, Press = -0.192683944353258 Setting up Verlet run ... Unit style : metal Current step : 347000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 347000 256.476 -8566.6316 0 -8500.3605 323.49452 23736.093 348000 250.47424 -8568.3284 0 -8503.6081 415.72761 23731.43 Loop time of 1.19936 on 1 procs for 1000 steps with 2000 atoms Performance: 72.038 ns/day, 0.333 hours/ns, 833.778 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1372 | 1.1372 | 1.1372 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096488 | 0.0096488 | 0.0096488 | 0.0 | 0.80 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.0459 | 0.0459 | 0.0459 | 0.0 | 3.83 Other | | 0.006583 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3297 ave 3297 max 3297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73074 ave 73074 max 73074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73074 Ave neighs/atom = 36.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.456024106398, Press = -0.181022103102256 Setting up Verlet run ... Unit style : metal Current step : 348000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 348000 250.47424 -8568.3284 0 -8503.6081 415.72761 23731.43 349000 262.77143 -8567.4234 0 -8499.5256 -359.58569 23744.74 Loop time of 1.1977 on 1 procs for 1000 steps with 2000 atoms Performance: 72.138 ns/day, 0.333 hours/ns, 834.934 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 | 1.1355 | 1.1355 | 1.1355 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097859 | 0.0097859 | 0.0097859 | 0.0 | 0.82 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045844 | 0.045844 | 0.045844 | 0.0 | 3.83 Other | | 0.006566 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3306 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73083 ave 73083 max 73083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73083 Ave neighs/atom = 36.5415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.455482255152, Press = -0.213916721674432 Setting up Verlet run ... Unit style : metal Current step : 349000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 349000 262.77143 -8567.4234 0 -8499.5256 -359.58569 23744.74 350000 250.40392 -8567.0957 0 -8502.3936 317.09679 23736.704 Loop time of 1.1991 on 1 procs for 1000 steps with 2000 atoms Performance: 72.054 ns/day, 0.333 hours/ns, 833.960 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.137 | 1.137 | 1.137 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009589 | 0.009589 | 0.009589 | 0.0 | 0.80 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045861 | 0.045861 | 0.045861 | 0.0 | 3.82 Other | | 0.006684 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3265 ave 3265 max 3265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73051 ave 73051 max 73051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73051 Ave neighs/atom = 36.5255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.460300556965, Press = -0.238786153351328 Setting up Verlet run ... Unit style : metal Current step : 350000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 350000 250.40392 -8567.0957 0 -8502.3936 317.09679 23736.704 351000 248.38009 -8568.0094 0 -8503.8302 -284.24032 23739.675 Loop time of 1.19959 on 1 procs for 1000 steps with 2000 atoms Performance: 72.025 ns/day, 0.333 hours/ns, 833.621 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 | 1.1374 | 1.1374 | 1.1374 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096099 | 0.0096099 | 0.0096099 | 0.0 | 0.80 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.046037 | 0.046037 | 0.046037 | 0.0 | 3.84 Other | | 0.006568 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3270 ave 3270 max 3270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73000 ave 73000 max 73000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73000 Ave neighs/atom = 36.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.452353298326, Press = -0.199110801895464 Setting up Verlet run ... Unit style : metal Current step : 351000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 351000 248.38009 -8568.0094 0 -8503.8302 -284.24032 23739.675 352000 252.53819 -8567.4579 0 -8502.2043 -790.2175 23747.95 Loop time of 1.20443 on 1 procs for 1000 steps with 2000 atoms Performance: 71.735 ns/day, 0.335 hours/ns, 830.270 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 | 1.1422 | 1.1422 | 1.1422 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097628 | 0.0097628 | 0.0097628 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045925 | 0.045925 | 0.045925 | 0.0 | 3.81 Other | | 0.006538 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73116 ave 73116 max 73116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73116 Ave neighs/atom = 36.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.44957253954, Press = -0.2041535024503 Setting up Verlet run ... Unit style : metal Current step : 352000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 352000 252.53819 -8567.4579 0 -8502.2043 -790.2175 23747.95 353000 254.27145 -8566.9014 0 -8501.2 -1528.173 23757.761 Loop time of 1.19974 on 1 procs for 1000 steps with 2000 atoms Performance: 72.015 ns/day, 0.333 hours/ns, 833.513 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 | 1.1374 | 1.1374 | 1.1374 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009784 | 0.009784 | 0.009784 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045985 | 0.045985 | 0.045985 | 0.0 | 3.83 Other | | 0.006539 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3317 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72984 ave 72984 max 72984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72984 Ave neighs/atom = 36.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.44577487577, Press = -0.174576988736224 Setting up Verlet run ... Unit style : metal Current step : 353000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 353000 254.27145 -8566.9014 0 -8501.2 -1528.173 23757.761 354000 244.88004 -8567.0916 0 -8503.8168 -1675.9345 23758.979 Loop time of 1.20068 on 1 procs for 1000 steps with 2000 atoms Performance: 71.959 ns/day, 0.334 hours/ns, 832.861 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 | 1.1387 | 1.1387 | 1.1387 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095963 | 0.0095963 | 0.0095963 | 0.0 | 0.80 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045746 | 0.045746 | 0.045746 | 0.0 | 3.81 Other | | 0.006588 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3296 ave 3296 max 3296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72952 ave 72952 max 72952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72952 Ave neighs/atom = 36.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.447958490785, Press = -0.141793331743202 Setting up Verlet run ... Unit style : metal Current step : 354000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 354000 244.88004 -8567.0916 0 -8503.8168 -1675.9345 23758.979 355000 260.49867 -8568.8061 0 -8501.4955 -1531.6221 23755.433 Loop time of 1.19827 on 1 procs for 1000 steps with 2000 atoms Performance: 72.104 ns/day, 0.333 hours/ns, 834.536 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 | 1.1362 | 1.1362 | 1.1362 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097866 | 0.0097866 | 0.0097866 | 0.0 | 0.82 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.045797 | 0.045797 | 0.045797 | 0.0 | 3.82 Other | | 0.006474 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73031 ave 73031 max 73031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73031 Ave neighs/atom = 36.5155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.446259912967, Press = -0.109138351103532 Setting up Verlet run ... Unit style : metal Current step : 355000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 355000 260.49867 -8568.8061 0 -8501.4955 -1531.6221 23755.433 356000 239.73847 -8567.0891 0 -8505.1428 -611.33188 23745.317 Loop time of 1.20114 on 1 procs for 1000 steps with 2000 atoms Performance: 71.931 ns/day, 0.334 hours/ns, 832.540 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 | 1.1389 | 1.1389 | 1.1389 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098004 | 0.0098004 | 0.0098004 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045897 | 0.045897 | 0.045897 | 0.0 | 3.82 Other | | 0.006535 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3375 ave 3375 max 3375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73048 ave 73048 max 73048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73048 Ave neighs/atom = 36.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.443780443732, Press = -0.119729958300554 Setting up Verlet run ... Unit style : metal Current step : 356000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 356000 239.73847 -8567.0891 0 -8505.1428 -611.33188 23745.317 357000 256.56481 -8567.1954 0 -8500.9013 -624.50582 23748.177 Loop time of 1.20221 on 1 procs for 1000 steps with 2000 atoms Performance: 71.867 ns/day, 0.334 hours/ns, 831.799 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.14 | 1.14 | 1.14 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096562 | 0.0096562 | 0.0096562 | 0.0 | 0.80 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045968 | 0.045968 | 0.045968 | 0.0 | 3.82 Other | | 0.006558 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3313 ave 3313 max 3313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73063 ave 73063 max 73063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73063 Ave neighs/atom = 36.5315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.437222908475, Press = -0.186149017394317 Setting up Verlet run ... Unit style : metal Current step : 357000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 357000 256.56481 -8567.1954 0 -8500.9013 -624.50582 23748.177 358000 255.30387 -8568.7607 0 -8502.7925 -692.00138 23745.767 Loop time of 1.2024 on 1 procs for 1000 steps with 2000 atoms Performance: 71.856 ns/day, 0.334 hours/ns, 831.667 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 | 1.14 | 1.14 | 1.14 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097926 | 0.0097926 | 0.0097926 | 0.0 | 0.81 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.046047 | 0.046047 | 0.046047 | 0.0 | 3.83 Other | | 0.006566 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73071 ave 73071 max 73071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73071 Ave neighs/atom = 36.5355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.432595462752, Press = -0.226851498684565 Setting up Verlet run ... Unit style : metal Current step : 358000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 358000 255.30387 -8568.7607 0 -8502.7925 -692.00138 23745.767 359000 253.93022 -8565.2766 0 -8499.6633 -401.04759 23747.41 Loop time of 1.20259 on 1 procs for 1000 steps with 2000 atoms Performance: 71.845 ns/day, 0.334 hours/ns, 831.539 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1402 | 1.1402 | 1.1402 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097725 | 0.0097725 | 0.0097725 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.04598 | 0.04598 | 0.04598 | 0.0 | 3.82 Other | | 0.006632 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3329 ave 3329 max 3329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73114 ave 73114 max 73114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73114 Ave neighs/atom = 36.557 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.433998319868, Press = -0.187065788903384 Setting up Verlet run ... Unit style : metal Current step : 359000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 359000 253.93022 -8565.2766 0 -8499.6633 -401.04759 23747.41 360000 248.57696 -8566.7178 0 -8502.4878 -827.85411 23749.002 Loop time of 1.20412 on 1 procs for 1000 steps with 2000 atoms Performance: 71.754 ns/day, 0.334 hours/ns, 830.484 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 | 1.1418 | 1.1418 | 1.1418 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097036 | 0.0097036 | 0.0097036 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046064 | 0.046064 | 0.046064 | 0.0 | 3.83 Other | | 0.006581 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3322 ave 3322 max 3322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73102 ave 73102 max 73102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73102 Ave neighs/atom = 36.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.440501529509, Press = -0.160500904939238 Setting up Verlet run ... Unit style : metal Current step : 360000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 360000 248.57696 -8566.7178 0 -8502.4878 -827.85411 23749.002 361000 258.34355 -8566.9218 0 -8500.1682 -1489.2746 23758.907 Loop time of 1.20155 on 1 procs for 1000 steps with 2000 atoms Performance: 71.907 ns/day, 0.334 hours/ns, 832.259 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 | 1.1394 | 1.1394 | 1.1394 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096889 | 0.0096889 | 0.0096889 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.04587 | 0.04587 | 0.04587 | 0.0 | 3.82 Other | | 0.006623 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3328 ave 3328 max 3328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73055 ave 73055 max 73055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73055 Ave neighs/atom = 36.5275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.438400980703, Press = -0.0286386652296832 Setting up Verlet run ... Unit style : metal Current step : 361000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 361000 258.34355 -8566.9218 0 -8500.1682 -1489.2746 23758.907 362000 259.92884 -8569.1353 0 -8501.972 -1744.887 23757.561 Loop time of 1.20224 on 1 procs for 1000 steps with 2000 atoms Performance: 71.866 ns/day, 0.334 hours/ns, 831.779 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1401 | 1.1401 | 1.1401 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096846 | 0.0096846 | 0.0096846 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045927 | 0.045927 | 0.045927 | 0.0 | 3.82 Other | | 0.006561 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3293 ave 3293 max 3293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73037 ave 73037 max 73037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73037 Ave neighs/atom = 36.5185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.440489814795, Press = -0.0966624125075707 Setting up Verlet run ... Unit style : metal Current step : 362000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 362000 259.92884 -8569.1353 0 -8501.972 -1744.887 23757.561 363000 246.90009 -8567.4422 0 -8503.6454 -612.12284 23744.842 Loop time of 1.20044 on 1 procs for 1000 steps with 2000 atoms Performance: 71.973 ns/day, 0.333 hours/ns, 833.025 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 | 1.1384 | 1.1384 | 1.1384 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096416 | 0.0096416 | 0.0096416 | 0.0 | 0.80 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045924 | 0.045924 | 0.045924 | 0.0 | 3.83 Other | | 0.00651 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3301 ave 3301 max 3301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73073 ave 73073 max 73073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73073 Ave neighs/atom = 36.5365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.446028284157, Press = -0.144178633482686 Setting up Verlet run ... Unit style : metal Current step : 363000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 363000 246.90009 -8567.4422 0 -8503.6454 -612.12284 23744.842 364000 259.33026 -8566.8464 0 -8499.8378 -136.94255 23743.623 Loop time of 1.19781 on 1 procs for 1000 steps with 2000 atoms Performance: 72.131 ns/day, 0.333 hours/ns, 834.854 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 | 1.1357 | 1.1357 | 1.1357 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096967 | 0.0096967 | 0.0096967 | 0.0 | 0.81 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045867 | 0.045867 | 0.045867 | 0.0 | 3.83 Other | | 0.006546 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3304 ave 3304 max 3304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73041 ave 73041 max 73041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73041 Ave neighs/atom = 36.5205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.447121947933, Press = -0.191027557460348 Setting up Verlet run ... Unit style : metal Current step : 364000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 364000 259.33026 -8566.8464 0 -8499.8378 -136.94255 23743.623 365000 249.64281 -8568.9289 0 -8504.4235 425.43882 23729.898 Loop time of 1.20071 on 1 procs for 1000 steps with 2000 atoms Performance: 71.957 ns/day, 0.334 hours/ns, 832.841 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 | 1.1386 | 1.1386 | 1.1386 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095727 | 0.0095727 | 0.0095727 | 0.0 | 0.80 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045992 | 0.045992 | 0.045992 | 0.0 | 3.83 Other | | 0.0065 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3257 ave 3257 max 3257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73041 ave 73041 max 73041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73041 Ave neighs/atom = 36.5205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.448250004811, Press = -0.186981550363857 Setting up Verlet run ... Unit style : metal Current step : 365000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 365000 249.64281 -8568.9289 0 -8504.4235 425.43882 23729.898 366000 255.17619 -8566.6224 0 -8500.6871 374.85207 23735.608 Loop time of 1.19966 on 1 procs for 1000 steps with 2000 atoms Performance: 72.020 ns/day, 0.333 hours/ns, 833.570 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 | 1.1376 | 1.1376 | 1.1376 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094888 | 0.0094888 | 0.0094888 | 0.0 | 0.79 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045955 | 0.045955 | 0.045955 | 0.0 | 3.83 Other | | 0.006575 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3245 ave 3245 max 3245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73066 ave 73066 max 73066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73066 Ave neighs/atom = 36.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.445426286095, Press = -0.219971715437432 Setting up Verlet run ... Unit style : metal Current step : 366000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 366000 255.17619 -8566.6224 0 -8500.6871 374.85207 23735.608 367000 251.07496 -8566.8887 0 -8502.0132 280.03334 23736.896 Loop time of 1.20298 on 1 procs for 1000 steps with 2000 atoms Performance: 71.822 ns/day, 0.334 hours/ns, 831.272 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 | 1.1407 | 1.1407 | 1.1407 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096786 | 0.0096786 | 0.0096786 | 0.0 | 0.80 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.046045 | 0.046045 | 0.046045 | 0.0 | 3.83 Other | | 0.006516 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73063 ave 73063 max 73063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73063 Ave neighs/atom = 36.5315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.440321734303, Press = -0.230678862198962 Setting up Verlet run ... Unit style : metal Current step : 367000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 367000 251.07496 -8566.8887 0 -8502.0132 280.03334 23736.896 368000 253.9553 -8567.3979 0 -8501.7781 1167.9063 23723.321 Loop time of 1.20378 on 1 procs for 1000 steps with 2000 atoms Performance: 71.774 ns/day, 0.334 hours/ns, 830.718 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 | 1.1419 | 1.1419 | 1.1419 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095286 | 0.0095286 | 0.0095286 | 0.0 | 0.79 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045883 | 0.045883 | 0.045883 | 0.0 | 3.81 Other | | 0.006476 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3277 ave 3277 max 3277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73090 ave 73090 max 73090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73090 Ave neighs/atom = 36.545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.435953767366, Press = -0.26258778226541 Setting up Verlet run ... Unit style : metal Current step : 368000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 368000 253.9553 -8567.3979 0 -8501.7781 1167.9063 23723.321 369000 253.97752 -8568.4503 0 -8502.8248 2786.149 23702.906 Loop time of 1.20359 on 1 procs for 1000 steps with 2000 atoms Performance: 71.785 ns/day, 0.334 hours/ns, 830.844 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 | 1.1414 | 1.1414 | 1.1414 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097322 | 0.0097322 | 0.0097322 | 0.0 | 0.81 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.045979 | 0.045979 | 0.045979 | 0.0 | 3.82 Other | | 0.006477 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3329 ave 3329 max 3329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73072 ave 73072 max 73072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73072 Ave neighs/atom = 36.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.428540746207, Press = -0.221777873695361 Setting up Verlet run ... Unit style : metal Current step : 369000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 369000 253.97752 -8568.4503 0 -8502.8248 2786.149 23702.906 370000 252.77291 -8569.3772 0 -8504.0629 2843.0549 23698.53 Loop time of 1.19976 on 1 procs for 1000 steps with 2000 atoms Performance: 72.015 ns/day, 0.333 hours/ns, 833.502 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 | 1.1374 | 1.1374 | 1.1374 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096762 | 0.0096762 | 0.0096762 | 0.0 | 0.81 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.046073 | 0.046073 | 0.046073 | 0.0 | 3.84 Other | | 0.006623 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3300 ave 3300 max 3300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73169 ave 73169 max 73169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73169 Ave neighs/atom = 36.5845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.425902509041, Press = -0.21291450520702 Setting up Verlet run ... Unit style : metal Current step : 370000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 370000 252.77291 -8569.3772 0 -8504.0629 2843.0549 23698.53 371000 264.26544 -8567.6007 0 -8499.3169 2281.8391 23713.142 Loop time of 1.20849 on 1 procs for 1000 steps with 2000 atoms Performance: 71.494 ns/day, 0.336 hours/ns, 827.479 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 | 1.1462 | 1.1462 | 1.1462 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098841 | 0.0098841 | 0.0098841 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045903 | 0.045903 | 0.045903 | 0.0 | 3.80 Other | | 0.006531 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3378 ave 3378 max 3378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73287 ave 73287 max 73287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73287 Ave neighs/atom = 36.6435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.427479674352, Press = -0.216075008921332 Setting up Verlet run ... Unit style : metal Current step : 371000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 371000 264.26544 -8567.6007 0 -8499.3169 2281.8391 23713.142 372000 258.14238 -8568.9819 0 -8502.2803 1193.467 23720.422 Loop time of 1.20473 on 1 procs for 1000 steps with 2000 atoms Performance: 71.718 ns/day, 0.335 hours/ns, 830.064 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 | 1.1419 | 1.1419 | 1.1419 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009793 | 0.009793 | 0.009793 | 0.0 | 0.81 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.046443 | 0.046443 | 0.046443 | 0.0 | 3.86 Other | | 0.006607 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3351 ave 3351 max 3351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73181 ave 73181 max 73181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73181 Ave neighs/atom = 36.5905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.429290961024, Press = -0.211578556154014 Setting up Verlet run ... Unit style : metal Current step : 372000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 372000 258.14238 -8568.9819 0 -8502.2803 1193.467 23720.422 373000 257.95543 -8567.7474 0 -8501.0941 221.40279 23736.098 Loop time of 1.20288 on 1 procs for 1000 steps with 2000 atoms Performance: 71.828 ns/day, 0.334 hours/ns, 831.337 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1407 | 1.1407 | 1.1407 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096507 | 0.0096507 | 0.0096507 | 0.0 | 0.80 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.045948 | 0.045948 | 0.045948 | 0.0 | 3.82 Other | | 0.006586 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3320 ave 3320 max 3320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73122 ave 73122 max 73122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73122 Ave neighs/atom = 36.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.435572019056, Press = -0.235304344852474 Setting up Verlet run ... Unit style : metal Current step : 373000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 373000 257.95543 -8567.7474 0 -8501.0941 221.40279 23736.098 374000 254.78225 -8566.0625 0 -8500.2291 -303.94644 23745.581 Loop time of 1.2011 on 1 procs for 1000 steps with 2000 atoms Performance: 71.934 ns/day, 0.334 hours/ns, 832.571 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 | 1.1389 | 1.1389 | 1.1389 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097048 | 0.0097048 | 0.0097048 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045959 | 0.045959 | 0.045959 | 0.0 | 3.83 Other | | 0.006531 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73079 ave 73079 max 73079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73079 Ave neighs/atom = 36.5395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.436118517705, Press = -0.215890733746119 Setting up Verlet run ... Unit style : metal Current step : 374000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 374000 254.78225 -8566.0625 0 -8500.2291 -303.94644 23745.581 375000 254.33212 -8568.7449 0 -8503.0278 -424.74238 23743.346 Loop time of 1.19999 on 1 procs for 1000 steps with 2000 atoms Performance: 72.001 ns/day, 0.333 hours/ns, 833.340 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 | 1.1375 | 1.1375 | 1.1375 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098529 | 0.0098529 | 0.0098529 | 0.0 | 0.82 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.0459 | 0.0459 | 0.0459 | 0.0 | 3.83 Other | | 0.006717 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3364 ave 3364 max 3364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73106 ave 73106 max 73106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73106 Ave neighs/atom = 36.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.430382229539, Press = -0.252983767507813 Setting up Verlet run ... Unit style : metal Current step : 375000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 375000 254.33212 -8568.7449 0 -8503.0278 -424.74238 23743.346 376000 253.98746 -8569.0145 0 -8503.3864 -312.91395 23738.781 Loop time of 1.20562 on 1 procs for 1000 steps with 2000 atoms Performance: 71.664 ns/day, 0.335 hours/ns, 829.446 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 | 1.1431 | 1.1431 | 1.1431 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099387 | 0.0099387 | 0.0099387 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045934 | 0.045934 | 0.045934 | 0.0 | 3.81 Other | | 0.006644 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73066 ave 73066 max 73066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73066 Ave neighs/atom = 36.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.428185268976, Press = -0.253656004450105 Setting up Verlet run ... Unit style : metal Current step : 376000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 376000 253.98746 -8569.0145 0 -8503.3864 -312.91395 23738.781 377000 260.67259 -8568.3891 0 -8501.0336 -509.77183 23743.809 Loop time of 1.20217 on 1 procs for 1000 steps with 2000 atoms Performance: 71.870 ns/day, 0.334 hours/ns, 831.830 timesteps/s 100.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1397 | 1.1397 | 1.1397 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009795 | 0.009795 | 0.009795 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046065 | 0.046065 | 0.046065 | 0.0 | 3.83 Other | | 0.006598 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3335 ave 3335 max 3335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73149 ave 73149 max 73149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73149 Ave neighs/atom = 36.5745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.42076528475, Press = -0.26172046931494 Setting up Verlet run ... Unit style : metal Current step : 377000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 377000 260.67259 -8568.3891 0 -8501.0336 -509.77183 23743.809 378000 247.43878 -8569.0234 0 -8505.0874 -480.59345 23739.073 Loop time of 1.19946 on 1 procs for 1000 steps with 2000 atoms Performance: 72.032 ns/day, 0.333 hours/ns, 833.708 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 | 1.1373 | 1.1373 | 1.1373 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009799 | 0.009799 | 0.009799 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.04584 | 0.04584 | 0.04584 | 0.0 | 3.82 Other | | 0.006526 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3335 ave 3335 max 3335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73035 ave 73035 max 73035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73035 Ave neighs/atom = 36.5175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.41811700891, Press = -0.258822856293351 Setting up Verlet run ... Unit style : metal Current step : 378000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 378000 247.43878 -8569.0234 0 -8505.0874 -480.59345 23739.073 379000 257.37424 -8566.9904 0 -8500.4872 -704.86632 23747.685 Loop time of 1.20442 on 1 procs for 1000 steps with 2000 atoms Performance: 71.736 ns/day, 0.335 hours/ns, 830.276 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1422 | 1.1422 | 1.1422 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097361 | 0.0097361 | 0.0097361 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045888 | 0.045888 | 0.045888 | 0.0 | 3.81 Other | | 0.006551 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3349 ave 3349 max 3349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73088 ave 73088 max 73088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73088 Ave neighs/atom = 36.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.414529428728, Press = -0.27081910311737 Setting up Verlet run ... Unit style : metal Current step : 379000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 379000 257.37424 -8566.9904 0 -8500.4872 -704.86632 23747.685 380000 247.95944 -8568.2098 0 -8504.1393 -651.23833 23743.623 Loop time of 1.1995 on 1 procs for 1000 steps with 2000 atoms Performance: 72.030 ns/day, 0.333 hours/ns, 833.684 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 | 1.1374 | 1.1374 | 1.1374 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096729 | 0.0096729 | 0.0096729 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045905 | 0.045905 | 0.045905 | 0.0 | 3.83 Other | | 0.006516 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3291 ave 3291 max 3291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73049 ave 73049 max 73049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73049 Ave neighs/atom = 36.5245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.414648556387, Press = -0.242130517432465 Setting up Verlet run ... Unit style : metal Current step : 380000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 380000 247.95944 -8568.2098 0 -8504.1393 -651.23833 23743.623 381000 257.13089 -8566.7128 0 -8500.2725 -622.95045 23748.717 Loop time of 1.19911 on 1 procs for 1000 steps with 2000 atoms Performance: 72.054 ns/day, 0.333 hours/ns, 833.954 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1369 | 1.1369 | 1.1369 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097041 | 0.0097041 | 0.0097041 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.04591 | 0.04591 | 0.04591 | 0.0 | 3.83 Other | | 0.00657 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3287 ave 3287 max 3287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73015 ave 73015 max 73015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73015 Ave neighs/atom = 36.5075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.415403989966, Press = -0.240761777621203 Setting up Verlet run ... Unit style : metal Current step : 381000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 381000 257.13089 -8566.7128 0 -8500.2725 -622.95045 23748.717 382000 257.45575 -8568.6992 0 -8502.1749 -918.20557 23747.702 Loop time of 1.19888 on 1 procs for 1000 steps with 2000 atoms Performance: 72.067 ns/day, 0.333 hours/ns, 834.114 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1368 | 1.1368 | 1.1368 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096161 | 0.0096161 | 0.0096161 | 0.0 | 0.80 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.045889 | 0.045889 | 0.045889 | 0.0 | 3.83 Other | | 0.006563 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3283 ave 3283 max 3283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73055 ave 73055 max 73055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73055 Ave neighs/atom = 36.5275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.413527926249, Press = -0.191416854055774 Setting up Verlet run ... Unit style : metal Current step : 382000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 382000 257.45575 -8568.6992 0 -8502.1749 -918.20557 23747.702 383000 252.77899 -8566.5598 0 -8501.244 -434.97837 23745.507 Loop time of 1.19866 on 1 procs for 1000 steps with 2000 atoms Performance: 72.080 ns/day, 0.333 hours/ns, 834.263 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 | 1.1365 | 1.1365 | 1.1365 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097902 | 0.0097902 | 0.0097902 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045786 | 0.045786 | 0.045786 | 0.0 | 3.82 Other | | 0.006572 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3308 ave 3308 max 3308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73053 ave 73053 max 73053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73053 Ave neighs/atom = 36.5265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.412718172315, Press = -0.16860154975798 Setting up Verlet run ... Unit style : metal Current step : 383000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 383000 252.77899 -8566.5598 0 -8501.244 -434.97837 23745.507 384000 245.55864 -8567.5112 0 -8504.061 -987.07513 23748.395 Loop time of 1.20336 on 1 procs for 1000 steps with 2000 atoms Performance: 71.799 ns/day, 0.334 hours/ns, 831.005 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1413 | 1.1413 | 1.1413 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095966 | 0.0095966 | 0.0095966 | 0.0 | 0.80 Output | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.00 Modify | 0.045905 | 0.045905 | 0.045905 | 0.0 | 3.81 Other | | 0.006539 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3248 ave 3248 max 3248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72994 ave 72994 max 72994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72994 Ave neighs/atom = 36.497 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.409417825182, Press = -0.128599111561447 Setting up Verlet run ... Unit style : metal Current step : 384000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 384000 245.55864 -8567.5112 0 -8504.061 -987.07513 23748.395 385000 253.41937 -8567.0922 0 -8501.6109 -1330.4854 23755.081 Loop time of 1.20225 on 1 procs for 1000 steps with 2000 atoms Performance: 71.865 ns/day, 0.334 hours/ns, 831.774 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 | 1.1398 | 1.1398 | 1.1398 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097144 | 0.0097144 | 0.0097144 | 0.0 | 0.81 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.046149 | 0.046149 | 0.046149 | 0.0 | 3.84 Other | | 0.006539 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3271 ave 3271 max 3271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73015 ave 73015 max 73015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73015 Ave neighs/atom = 36.5075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.40783965815, Press = -0.178290198743161 Setting up Verlet run ... Unit style : metal Current step : 385000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 385000 253.41937 -8567.0922 0 -8501.6109 -1330.4854 23755.081 386000 256.89542 -8566.5521 0 -8500.1726 -1234.8182 23757.169 Loop time of 1.2002 on 1 procs for 1000 steps with 2000 atoms Performance: 71.988 ns/day, 0.333 hours/ns, 833.192 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1381 | 1.1381 | 1.1381 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095899 | 0.0095899 | 0.0095899 | 0.0 | 0.80 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045964 | 0.045964 | 0.045964 | 0.0 | 3.83 Other | | 0.006546 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3273 ave 3273 max 3273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73045 ave 73045 max 73045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73045 Ave neighs/atom = 36.5225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.405839472948, Press = -0.184707562117598 Setting up Verlet run ... Unit style : metal Current step : 386000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 386000 256.89542 -8566.5521 0 -8500.1726 -1234.8182 23757.169 387000 252.4181 -8569.1159 0 -8503.8933 -884.63066 23746.471 Loop time of 1.20269 on 1 procs for 1000 steps with 2000 atoms Performance: 71.839 ns/day, 0.334 hours/ns, 831.467 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1405 | 1.1405 | 1.1405 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096529 | 0.0096529 | 0.0096529 | 0.0 | 0.80 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.046039 | 0.046039 | 0.046039 | 0.0 | 3.83 Other | | 0.00654 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3296 ave 3296 max 3296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73020 ave 73020 max 73020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73020 Ave neighs/atom = 36.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.401517146951, Press = -0.185060405134414 Setting up Verlet run ... Unit style : metal Current step : 387000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 387000 252.4181 -8569.1159 0 -8503.8933 -884.63066 23746.471 388000 249.79026 -8565.424 0 -8500.8805 -1080.3498 23754.539 Loop time of 1.20317 on 1 procs for 1000 steps with 2000 atoms Performance: 71.810 ns/day, 0.334 hours/ns, 831.139 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.141 | 1.141 | 1.141 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096514 | 0.0096514 | 0.0096514 | 0.0 | 0.80 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046004 | 0.046004 | 0.046004 | 0.0 | 3.82 Other | | 0.006494 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3299 ave 3299 max 3299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72988 ave 72988 max 72988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72988 Ave neighs/atom = 36.494 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.396706148171, Press = -0.166134512264722 Setting up Verlet run ... Unit style : metal Current step : 388000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 388000 249.79026 -8565.424 0 -8500.8805 -1080.3498 23754.539 389000 247.06542 -8570.0249 0 -8506.1854 -2019.4387 23756.585 Loop time of 1.20295 on 1 procs for 1000 steps with 2000 atoms Performance: 71.823 ns/day, 0.334 hours/ns, 831.289 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 | 1.1409 | 1.1409 | 1.1409 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097008 | 0.0097008 | 0.0097008 | 0.0 | 0.81 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045729 | 0.045729 | 0.045729 | 0.0 | 3.80 Other | | 0.006634 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3322 ave 3322 max 3322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73054 ave 73054 max 73054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73054 Ave neighs/atom = 36.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.392944250821, Press = -0.123039813647143 Setting up Verlet run ... Unit style : metal Current step : 389000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 389000 247.06542 -8570.0249 0 -8506.1854 -2019.4387 23756.585 390000 245.94594 -8565.7297 0 -8502.1795 -1177.6324 23755.008 Loop time of 1.20379 on 1 procs for 1000 steps with 2000 atoms Performance: 71.773 ns/day, 0.334 hours/ns, 830.710 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 | 1.1415 | 1.1415 | 1.1415 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097368 | 0.0097368 | 0.0097368 | 0.0 | 0.81 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045902 | 0.045902 | 0.045902 | 0.0 | 3.81 Other | | 0.006612 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3313 ave 3313 max 3313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73070 ave 73070 max 73070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73070 Ave neighs/atom = 36.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.388702118575, Press = -0.133863915893622 Setting up Verlet run ... Unit style : metal Current step : 390000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 390000 245.94594 -8565.7297 0 -8502.1795 -1177.6324 23755.008 391000 251.74586 -8567.5919 0 -8502.5431 -511.29141 23743.31 Loop time of 1.20274 on 1 procs for 1000 steps with 2000 atoms Performance: 71.836 ns/day, 0.334 hours/ns, 831.434 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1403 | 1.1403 | 1.1403 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099292 | 0.0099292 | 0.0099292 | 0.0 | 0.83 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.045878 | 0.045878 | 0.045878 | 0.0 | 3.81 Other | | 0.00659 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73133 ave 73133 max 73133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73133 Ave neighs/atom = 36.5665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.383832856387, Press = -0.19390763972061 Setting up Verlet run ... Unit style : metal Current step : 391000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 391000 251.74586 -8567.5919 0 -8502.5431 -511.29141 23743.31 392000 254.13574 -8567.0173 0 -8501.3509 -516.37074 23744.691 Loop time of 1.20269 on 1 procs for 1000 steps with 2000 atoms Performance: 71.839 ns/day, 0.334 hours/ns, 831.472 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 | 1.1402 | 1.1402 | 1.1402 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098817 | 0.0098817 | 0.0098817 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.04615 | 0.04615 | 0.04615 | 0.0 | 3.84 Other | | 0.006488 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3383 ave 3383 max 3383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73106 ave 73106 max 73106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73106 Ave neighs/atom = 36.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.384816775576, Press = -0.224280428823611 Setting up Verlet run ... Unit style : metal Current step : 392000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 392000 254.13574 -8567.0173 0 -8501.3509 -516.37074 23744.691 393000 255.10436 -8570.4115 0 -8504.4948 -846.37786 23742.306 Loop time of 1.20393 on 1 procs for 1000 steps with 2000 atoms Performance: 71.765 ns/day, 0.334 hours/ns, 830.610 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 | 1.1414 | 1.1414 | 1.1414 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098274 | 0.0098274 | 0.0098274 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046079 | 0.046079 | 0.046079 | 0.0 | 3.83 Other | | 0.006581 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3356 ave 3356 max 3356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73082 ave 73082 max 73082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73082 Ave neighs/atom = 36.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.380659738132, Press = -0.205857001948757 Setting up Verlet run ... Unit style : metal Current step : 393000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 393000 255.10436 -8570.4115 0 -8504.4948 -846.37786 23742.306 394000 251.78588 -8565.7453 0 -8500.686 -1341.7259 23757.984 Loop time of 1.20106 on 1 procs for 1000 steps with 2000 atoms Performance: 71.936 ns/day, 0.334 hours/ns, 832.596 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1388 | 1.1388 | 1.1388 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098269 | 0.0098269 | 0.0098269 | 0.0 | 0.82 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045876 | 0.045876 | 0.045876 | 0.0 | 3.82 Other | | 0.006596 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3374 ave 3374 max 3374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73018 ave 73018 max 73018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73018 Ave neighs/atom = 36.509 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.376998435101, Press = -0.0748383716606234 Setting up Verlet run ... Unit style : metal Current step : 394000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 394000 251.78588 -8565.7453 0 -8500.686 -1341.7259 23757.984 395000 256.85204 -8566.7726 0 -8500.4043 -999.10361 23751.76 Loop time of 1.20529 on 1 procs for 1000 steps with 2000 atoms Performance: 71.684 ns/day, 0.335 hours/ns, 829.677 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 | 1.1429 | 1.1429 | 1.1429 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098965 | 0.0098965 | 0.0098965 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045925 | 0.045925 | 0.045925 | 0.0 | 3.81 Other | | 0.006605 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3366 ave 3366 max 3366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73068 ave 73068 max 73068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73068 Ave neighs/atom = 36.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.377006921779, Press = -0.0450281517465992 Setting up Verlet run ... Unit style : metal Current step : 395000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 395000 256.85204 -8566.7726 0 -8500.4043 -999.10361 23751.76 396000 253.31046 -8567.7534 0 -8502.3003 -465.13867 23742.957 Loop time of 1.19968 on 1 procs for 1000 steps with 2000 atoms Performance: 72.020 ns/day, 0.333 hours/ns, 833.559 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 | 1.1375 | 1.1375 | 1.1375 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098035 | 0.0098035 | 0.0098035 | 0.0 | 0.82 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045795 | 0.045795 | 0.045795 | 0.0 | 3.82 Other | | 0.006605 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3317 ave 3317 max 3317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73116 ave 73116 max 73116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73116 Ave neighs/atom = 36.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.383054591625, Press = -0.13179088266003 Setting up Verlet run ... Unit style : metal Current step : 396000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 396000 253.31046 -8567.7534 0 -8502.3003 -465.13867 23742.957 397000 261.50033 -8567.861 0 -8500.2917 -254.35642 23741.591 Loop time of 1.20179 on 1 procs for 1000 steps with 2000 atoms Performance: 71.893 ns/day, 0.334 hours/ns, 832.090 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 | 1.1392 | 1.1392 | 1.1392 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097947 | 0.0097947 | 0.0097947 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046167 | 0.046167 | 0.046167 | 0.0 | 3.84 Other | | 0.006625 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3309 ave 3309 max 3309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73080 ave 73080 max 73080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73080 Ave neighs/atom = 36.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.3828273538, Press = -0.168640635125709 Setting up Verlet run ... Unit style : metal Current step : 397000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 397000 261.50033 -8567.861 0 -8500.2917 -254.35642 23741.591 398000 256.36119 -8567.9702 0 -8501.7287 -183.52026 23739.36 Loop time of 1.19894 on 1 procs for 1000 steps with 2000 atoms Performance: 72.064 ns/day, 0.333 hours/ns, 834.073 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1369 | 1.1369 | 1.1369 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096602 | 0.0096602 | 0.0096602 | 0.0 | 0.81 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045822 | 0.045822 | 0.045822 | 0.0 | 3.82 Other | | 0.006545 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3308 ave 3308 max 3308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73080 ave 73080 max 73080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73080 Ave neighs/atom = 36.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.383674618183, Press = -0.238475539770359 Setting up Verlet run ... Unit style : metal Current step : 398000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 398000 256.36119 -8567.9702 0 -8501.7287 -183.52026 23739.36 399000 248.75971 -8566.5641 0 -8502.2869 1122.5919 23725.635 Loop time of 1.19874 on 1 procs for 1000 steps with 2000 atoms Performance: 72.076 ns/day, 0.333 hours/ns, 834.209 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 | 1.1366 | 1.1366 | 1.1366 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096307 | 0.0096307 | 0.0096307 | 0.0 | 0.80 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045943 | 0.045943 | 0.045943 | 0.0 | 3.83 Other | | 0.006544 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3295 ave 3295 max 3295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73063 ave 73063 max 73063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73063 Ave neighs/atom = 36.5315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.389656781174, Press = -0.199982170348091 Setting up Verlet run ... Unit style : metal Current step : 399000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 399000 248.75971 -8566.5641 0 -8502.2869 1122.5919 23725.635 400000 258.0924 -8566.7509 0 -8500.0621 1454.6714 23723.323 Loop time of 1.20205 on 1 procs for 1000 steps with 2000 atoms Performance: 71.877 ns/day, 0.334 hours/ns, 831.913 timesteps/s 100.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1395 | 1.1395 | 1.1395 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097339 | 0.0097339 | 0.0097339 | 0.0 | 0.81 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.046163 | 0.046163 | 0.046163 | 0.0 | 3.84 Other | | 0.006632 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3313 ave 3313 max 3313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73165 ave 73165 max 73165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73165 Ave neighs/atom = 36.5825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.391526055732, Press = -0.128894487655985 Setting up Verlet run ... Unit style : metal Current step : 400000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 400000 258.0924 -8566.7509 0 -8500.0621 1454.6714 23723.323 401000 247.23856 -8567.6283 0 -8503.7441 1293.9792 23721.111 Loop time of 1.19757 on 1 procs for 1000 steps with 2000 atoms Performance: 72.146 ns/day, 0.333 hours/ns, 835.026 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 | 1.1356 | 1.1356 | 1.1356 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095065 | 0.0095065 | 0.0095065 | 0.0 | 0.79 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045951 | 0.045951 | 0.045951 | 0.0 | 3.84 Other | | 0.006461 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3259 ave 3259 max 3259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73056 ave 73056 max 73056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73056 Ave neighs/atom = 36.528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.38691707523, Press = -0.128724640476158 Setting up Verlet run ... Unit style : metal Current step : 401000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 401000 247.23856 -8567.6283 0 -8503.7441 1293.9792 23721.111 402000 249.97875 -8568.6665 0 -8504.0743 1417.1944 23717.479 Loop time of 1.2083 on 1 procs for 1000 steps with 2000 atoms Performance: 71.506 ns/day, 0.336 hours/ns, 827.610 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 | 1.1455 | 1.1455 | 1.1455 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097795 | 0.0097795 | 0.0097795 | 0.0 | 0.81 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.046462 | 0.046462 | 0.046462 | 0.0 | 3.85 Other | | 0.006568 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3281 ave 3281 max 3281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73091 ave 73091 max 73091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73091 Ave neighs/atom = 36.5455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.384202197863, Press = -0.133258429376829 Setting up Verlet run ... Unit style : metal Current step : 402000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 402000 249.97875 -8568.6665 0 -8504.0743 1417.1944 23717.479 403000 254.43985 -8566.7439 0 -8500.9989 1247.9129 23724.594 Loop time of 1.20377 on 1 procs for 1000 steps with 2000 atoms Performance: 71.775 ns/day, 0.334 hours/ns, 830.726 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 | 1.1415 | 1.1415 | 1.1415 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097845 | 0.0097845 | 0.0097845 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045906 | 0.045906 | 0.045906 | 0.0 | 3.81 Other | | 0.006544 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3319 ave 3319 max 3319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73221 ave 73221 max 73221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73221 Ave neighs/atom = 36.6105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.382046867041, Press = -0.151669415394454 Setting up Verlet run ... Unit style : metal Current step : 403000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 403000 254.43985 -8566.7439 0 -8500.9989 1247.9129 23724.594 404000 249.98781 -8565.9157 0 -8501.3211 1229.5325 23726.763 Loop time of 1.19919 on 1 procs for 1000 steps with 2000 atoms Performance: 72.049 ns/day, 0.333 hours/ns, 833.895 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1372 | 1.1372 | 1.1372 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095956 | 0.0095956 | 0.0095956 | 0.0 | 0.80 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045892 | 0.045892 | 0.045892 | 0.0 | 3.83 Other | | 0.0065 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3279 ave 3279 max 3279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73125 ave 73125 max 73125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73125 Ave neighs/atom = 36.5625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.380513423782, Press = -0.22296248082165 Setting up Verlet run ... Unit style : metal Current step : 404000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 404000 249.98781 -8565.9157 0 -8501.3211 1229.5325 23726.763 405000 254.0628 -8567.8325 0 -8502.1849 783.93789 23727.31 Loop time of 1.20094 on 1 procs for 1000 steps with 2000 atoms Performance: 71.943 ns/day, 0.334 hours/ns, 832.679 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 | 1.1387 | 1.1387 | 1.1387 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096648 | 0.0096648 | 0.0096648 | 0.0 | 0.80 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.046077 | 0.046077 | 0.046077 | 0.0 | 3.84 Other | | 0.006474 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3304 ave 3304 max 3304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73060 ave 73060 max 73060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73060 Ave neighs/atom = 36.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.386312336991, Press = -0.264455504544053 Setting up Verlet run ... Unit style : metal Current step : 405000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 405000 254.0628 -8567.8325 0 -8502.1849 783.93789 23727.31 406000 260.38445 -8567.9207 0 -8500.6397 570.44789 23730.195 Loop time of 1.20249 on 1 procs for 1000 steps with 2000 atoms Performance: 71.851 ns/day, 0.334 hours/ns, 831.605 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 | 1.1402 | 1.1402 | 1.1402 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097051 | 0.0097051 | 0.0097051 | 0.0 | 0.81 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045871 | 0.045871 | 0.045871 | 0.0 | 3.81 Other | | 0.006703 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3310 ave 3310 max 3310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73192 ave 73192 max 73192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73192 Ave neighs/atom = 36.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.385116924052, Press = -0.268158394938404 Setting up Verlet run ... Unit style : metal Current step : 406000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 406000 260.38445 -8567.9207 0 -8500.6397 570.44789 23730.195 407000 253.04976 -8567.8975 0 -8502.5117 748.57539 23727.708 Loop time of 1.20613 on 1 procs for 1000 steps with 2000 atoms Performance: 71.634 ns/day, 0.335 hours/ns, 829.097 timesteps/s 100.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1434 | 1.1434 | 1.1434 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010022 | 0.010022 | 0.010022 | 0.0 | 0.83 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046098 | 0.046098 | 0.046098 | 0.0 | 3.82 Other | | 0.006599 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3375 ave 3375 max 3375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73109 ave 73109 max 73109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73109 Ave neighs/atom = 36.5545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.385963855529, Press = -0.289269228036862 Setting up Verlet run ... Unit style : metal Current step : 407000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 407000 253.04976 -8567.8975 0 -8502.5117 748.57539 23727.708 408000 261.70441 -8567.6766 0 -8500.0545 1050.8398 23725.326 Loop time of 1.2002 on 1 procs for 1000 steps with 2000 atoms Performance: 71.988 ns/day, 0.333 hours/ns, 833.191 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 | 1.1381 | 1.1381 | 1.1381 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097406 | 0.0097406 | 0.0097406 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045832 | 0.045832 | 0.045832 | 0.0 | 3.82 Other | | 0.00653 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73127 ave 73127 max 73127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73127 Ave neighs/atom = 36.5635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.386235962133, Press = -0.344343820806806 Setting up Verlet run ... Unit style : metal Current step : 408000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 408000 261.70441 -8567.6766 0 -8500.0545 1050.8398 23725.326 409000 253.86586 -8567.687 0 -8502.0904 1855.5795 23715.376 Loop time of 1.20161 on 1 procs for 1000 steps with 2000 atoms Performance: 71.903 ns/day, 0.334 hours/ns, 832.216 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 | 1.1393 | 1.1393 | 1.1393 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098107 | 0.0098107 | 0.0098107 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045952 | 0.045952 | 0.045952 | 0.0 | 3.82 Other | | 0.006575 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3352 ave 3352 max 3352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73199 ave 73199 max 73199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73199 Ave neighs/atom = 36.5995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.383436504295, Press = -0.394429212485515 Setting up Verlet run ... Unit style : metal Current step : 409000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 409000 253.86586 -8567.687 0 -8502.0904 1855.5795 23715.376 410000 250.33861 -8570.2235 0 -8505.5382 1146.6737 23717.002 Loop time of 1.20677 on 1 procs for 1000 steps with 2000 atoms Performance: 71.596 ns/day, 0.335 hours/ns, 828.662 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.144 | 1.144 | 1.144 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098412 | 0.0098412 | 0.0098412 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046242 | 0.046242 | 0.046242 | 0.0 | 3.83 Other | | 0.006624 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3376 ave 3376 max 3376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73239 ave 73239 max 73239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73239 Ave neighs/atom = 36.6195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.383047110332, Press = -0.421895702898885 Setting up Verlet run ... Unit style : metal Current step : 410000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 410000 250.33861 -8570.2235 0 -8505.5382 1146.6737 23717.002 411000 255.94265 -8567.0761 0 -8500.9428 947.91677 23726.407 Loop time of 1.20774 on 1 procs for 1000 steps with 2000 atoms Performance: 71.539 ns/day, 0.335 hours/ns, 827.996 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 | 1.145 | 1.145 | 1.145 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098987 | 0.0098987 | 0.0098987 | 0.0 | 0.82 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.046251 | 0.046251 | 0.046251 | 0.0 | 3.83 Other | | 0.006567 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73154 ave 73154 max 73154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73154 Ave neighs/atom = 36.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.377492123925, Press = -0.350999839515605 Setting up Verlet run ... Unit style : metal Current step : 411000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 411000 255.94265 -8567.0761 0 -8500.9428 947.91677 23726.407 412000 252.98078 -8567.774 0 -8502.4061 603.672 23730.289 Loop time of 1.20248 on 1 procs for 1000 steps with 2000 atoms Performance: 71.852 ns/day, 0.334 hours/ns, 831.615 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 | 1.14 | 1.14 | 1.14 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098829 | 0.0098829 | 0.0098829 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045995 | 0.045995 | 0.045995 | 0.0 | 3.83 Other | | 0.006552 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3374 ave 3374 max 3374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73108 ave 73108 max 73108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73108 Ave neighs/atom = 36.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.374882063415, Press = -0.296965001014522 Setting up Verlet run ... Unit style : metal Current step : 412000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 412000 252.98078 -8567.774 0 -8502.4061 603.672 23730.289 413000 250.7156 -8566.8371 0 -8502.0544 549.40793 23732.782 Loop time of 1.19933 on 1 procs for 1000 steps with 2000 atoms Performance: 72.040 ns/day, 0.333 hours/ns, 833.802 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1371 | 1.1371 | 1.1371 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009753 | 0.009753 | 0.009753 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.04588 | 0.04588 | 0.04588 | 0.0 | 3.83 Other | | 0.006534 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3344 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73090 ave 73090 max 73090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73090 Ave neighs/atom = 36.545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.37475258923, Press = -0.317597824382162 Setting up Verlet run ... Unit style : metal Current step : 413000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 413000 250.7156 -8566.8371 0 -8502.0544 549.40793 23732.782 414000 252.79676 -8566.5123 0 -8501.1919 199.06828 23737.576 Loop time of 1.20121 on 1 procs for 1000 steps with 2000 atoms Performance: 71.927 ns/day, 0.334 hours/ns, 832.493 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1389 | 1.1389 | 1.1389 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009629 | 0.009629 | 0.009629 | 0.0 | 0.80 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046095 | 0.046095 | 0.046095 | 0.0 | 3.84 Other | | 0.006543 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3320 ave 3320 max 3320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73107 ave 73107 max 73107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73107 Ave neighs/atom = 36.5535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.370423673931, Press = -0.315975723865583 Setting up Verlet run ... Unit style : metal Current step : 414000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 414000 252.79676 -8566.5123 0 -8501.1919 199.06828 23737.576 415000 246.22263 -8568.188 0 -8504.5663 -97.318503 23738.382 Loop time of 1.20263 on 1 procs for 1000 steps with 2000 atoms Performance: 71.843 ns/day, 0.334 hours/ns, 831.514 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 | 1.1403 | 1.1403 | 1.1403 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097234 | 0.0097234 | 0.0097234 | 0.0 | 0.81 Output | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.00 Modify | 0.046013 | 0.046013 | 0.046013 | 0.0 | 3.83 Other | | 0.006572 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3303 ave 3303 max 3303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73163 ave 73163 max 73163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73163 Ave neighs/atom = 36.5815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.365958879011, Press = -0.292664796262862 Setting up Verlet run ... Unit style : metal Current step : 415000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 415000 246.22263 -8568.188 0 -8504.5663 -97.318503 23738.382 416000 252.01785 -8566.3224 0 -8501.2033 -379.76019 23745.434 Loop time of 1.19969 on 1 procs for 1000 steps with 2000 atoms Performance: 72.019 ns/day, 0.333 hours/ns, 833.548 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 | 1.1377 | 1.1377 | 1.1377 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096533 | 0.0096533 | 0.0096533 | 0.0 | 0.80 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045751 | 0.045751 | 0.045751 | 0.0 | 3.81 Other | | 0.006565 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3293 ave 3293 max 3293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73093 ave 73093 max 73093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73093 Ave neighs/atom = 36.5465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.364834070634, Press = -0.311669016067927 Setting up Verlet run ... Unit style : metal Current step : 416000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 416000 252.01785 -8566.3224 0 -8501.2033 -379.76019 23745.434 417000 249.87737 -8568.0363 0 -8503.4702 -881.06343 23745.498 Loop time of 1.20083 on 1 procs for 1000 steps with 2000 atoms Performance: 71.950 ns/day, 0.334 hours/ns, 832.755 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 | 1.1387 | 1.1387 | 1.1387 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096681 | 0.0096681 | 0.0096681 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045938 | 0.045938 | 0.045938 | 0.0 | 3.83 Other | | 0.006525 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73043 ave 73043 max 73043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73043 Ave neighs/atom = 36.5215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.369787826178, Press = -0.332659656588367 Setting up Verlet run ... Unit style : metal Current step : 417000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 417000 249.87737 -8568.0363 0 -8503.4702 -881.06343 23745.498 418000 256.16606 -8570.875 0 -8504.684 -2349.4769 23761.01 Loop time of 1.20233 on 1 procs for 1000 steps with 2000 atoms Performance: 71.860 ns/day, 0.334 hours/ns, 831.718 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 | 1.1399 | 1.1399 | 1.1399 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098002 | 0.0098002 | 0.0098002 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046034 | 0.046034 | 0.046034 | 0.0 | 3.83 Other | | 0.006591 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3318 ave 3318 max 3318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73092 ave 73092 max 73092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73092 Ave neighs/atom = 36.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.370537966491, Press = -0.370066478492839 Setting up Verlet run ... Unit style : metal Current step : 418000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 418000 256.16606 -8570.875 0 -8504.684 -2349.4769 23761.01 419000 249.3723 -8565.7928 0 -8501.3573 -2196.2784 23768.958 Loop time of 1.19978 on 1 procs for 1000 steps with 2000 atoms Performance: 72.013 ns/day, 0.333 hours/ns, 833.485 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 | 1.1376 | 1.1376 | 1.1376 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097666 | 0.0097666 | 0.0097666 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045918 | 0.045918 | 0.045918 | 0.0 | 3.83 Other | | 0.006498 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73003 ave 73003 max 73003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73003 Ave neighs/atom = 36.5015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.365984408087, Press = -0.383910495268718 Setting up Verlet run ... Unit style : metal Current step : 419000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 419000 249.3723 -8565.7928 0 -8501.3573 -2196.2784 23768.958 420000 248.15862 -8568.8057 0 -8504.6837 -2111.2353 23760.614 Loop time of 1.19916 on 1 procs for 1000 steps with 2000 atoms Performance: 72.050 ns/day, 0.333 hours/ns, 833.917 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 | 1.137 | 1.137 | 1.137 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096188 | 0.0096188 | 0.0096188 | 0.0 | 0.80 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046012 | 0.046012 | 0.046012 | 0.0 | 3.84 Other | | 0.006547 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3278 ave 3278 max 3278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72958 ave 72958 max 72958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72958 Ave neighs/atom = 36.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.359977933484, Press = -0.366924323288263 Setting up Verlet run ... Unit style : metal Current step : 420000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 420000 248.15862 -8568.8057 0 -8504.6837 -2111.2353 23760.614 421000 249.76151 -8568.2619 0 -8503.7257 -1101.5043 23749.409 Loop time of 1.20031 on 1 procs for 1000 steps with 2000 atoms Performance: 71.981 ns/day, 0.333 hours/ns, 833.117 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1382 | 1.1382 | 1.1382 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097306 | 0.0097306 | 0.0097306 | 0.0 | 0.81 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.04591 | 0.04591 | 0.04591 | 0.0 | 3.82 Other | | 0.006489 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3273 ave 3273 max 3273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73012 ave 73012 max 73012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73012 Ave neighs/atom = 36.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.359076530571, Press = -0.322799113467697 Setting up Verlet run ... Unit style : metal Current step : 421000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 421000 249.76151 -8568.2619 0 -8503.7257 -1101.5043 23749.409 422000 259.05242 -8567.5544 0 -8500.6175 -271.24128 23743.621 Loop time of 1.19994 on 1 procs for 1000 steps with 2000 atoms Performance: 72.003 ns/day, 0.333 hours/ns, 833.373 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 | 1.1379 | 1.1379 | 1.1379 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096028 | 0.0096028 | 0.0096028 | 0.0 | 0.80 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045899 | 0.045899 | 0.045899 | 0.0 | 3.83 Other | | 0.006529 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3273 ave 3273 max 3273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73043 ave 73043 max 73043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73043 Ave neighs/atom = 36.5215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.358955401477, Press = -0.300647839090985 Setting up Verlet run ... Unit style : metal Current step : 422000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 422000 259.05242 -8567.5544 0 -8500.6175 -271.24128 23743.621 423000 253.09644 -8567.6171 0 -8502.2193 -365.77773 23742.978 Loop time of 1.19893 on 1 procs for 1000 steps with 2000 atoms Performance: 72.064 ns/day, 0.333 hours/ns, 834.074 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1367 | 1.1367 | 1.1367 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096595 | 0.0096595 | 0.0096595 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046032 | 0.046032 | 0.046032 | 0.0 | 3.84 Other | | 0.006568 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3295 ave 3295 max 3295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73114 ave 73114 max 73114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73114 Ave neighs/atom = 36.557 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.361290790325, Press = -0.272534701684573 Setting up Verlet run ... Unit style : metal Current step : 423000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 423000 253.09644 -8567.6171 0 -8502.2193 -365.77773 23742.978 424000 245.81894 -8566.5811 0 -8503.0636 15.099882 23737.973 Loop time of 1.1984 on 1 procs for 1000 steps with 2000 atoms Performance: 72.096 ns/day, 0.333 hours/ns, 834.443 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1361 | 1.1361 | 1.1361 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098202 | 0.0098202 | 0.0098202 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045884 | 0.045884 | 0.045884 | 0.0 | 3.83 Other | | 0.006615 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3301 ave 3301 max 3301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73088 ave 73088 max 73088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73088 Ave neighs/atom = 36.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.355288401218, Press = -0.232313937454343 Setting up Verlet run ... Unit style : metal Current step : 424000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 424000 245.81894 -8566.5811 0 -8503.0636 15.099882 23737.973 425000 250.76851 -8567.9998 0 -8503.2035 233.86253 23734.517 Loop time of 1.20254 on 1 procs for 1000 steps with 2000 atoms Performance: 71.848 ns/day, 0.334 hours/ns, 831.574 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 | 1.1398 | 1.1398 | 1.1398 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097859 | 0.0097859 | 0.0097859 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.04626 | 0.04626 | 0.04626 | 0.0 | 3.85 Other | | 0.00664 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3357 ave 3357 max 3357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73106 ave 73106 max 73106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73106 Ave neighs/atom = 36.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.356542039493, Press = -0.175842739459941 Setting up Verlet run ... Unit style : metal Current step : 425000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 425000 250.76851 -8567.9998 0 -8503.2035 233.86253 23734.517 426000 256.57065 -8565.8369 0 -8499.5413 -408.77599 23747.386 Loop time of 1.20173 on 1 procs for 1000 steps with 2000 atoms Performance: 71.896 ns/day, 0.334 hours/ns, 832.130 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 | 1.1393 | 1.1393 | 1.1393 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098319 | 0.0098319 | 0.0098319 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045983 | 0.045983 | 0.045983 | 0.0 | 3.83 Other | | 0.006654 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73135 ave 73135 max 73135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73135 Ave neighs/atom = 36.5675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.361550664836, Press = -0.169410755386411 Setting up Verlet run ... Unit style : metal Current step : 426000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 426000 256.57065 -8565.8369 0 -8499.5413 -408.77599 23747.386 427000 252.04475 -8567.6215 0 -8502.4954 -1179.6741 23752.073 Loop time of 1.20381 on 1 procs for 1000 steps with 2000 atoms Performance: 71.772 ns/day, 0.334 hours/ns, 830.693 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 | 1.1415 | 1.1415 | 1.1415 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097456 | 0.0097456 | 0.0097456 | 0.0 | 0.81 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.045973 | 0.045973 | 0.045973 | 0.0 | 3.82 Other | | 0.006547 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73054 ave 73054 max 73054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73054 Ave neighs/atom = 36.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.363782987439, Press = -0.157941522371126 Setting up Verlet run ... Unit style : metal Current step : 427000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 427000 252.04475 -8567.6215 0 -8502.4954 -1179.6741 23752.073 428000 255.3461 -8568.5044 0 -8502.5252 -1368.7257 23752.982 Loop time of 1.20101 on 1 procs for 1000 steps with 2000 atoms Performance: 71.939 ns/day, 0.334 hours/ns, 832.630 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 | 1.1386 | 1.1386 | 1.1386 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00986 | 0.00986 | 0.00986 | 0.0 | 0.82 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.045904 | 0.045904 | 0.045904 | 0.0 | 3.82 Other | | 0.006616 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3336 ave 3336 max 3336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73126 ave 73126 max 73126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73126 Ave neighs/atom = 36.563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.368654221793, Press = -0.150572315342115 Setting up Verlet run ... Unit style : metal Current step : 428000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 428000 255.3461 -8568.5044 0 -8502.5252 -1368.7257 23752.982 429000 255.69148 -8567.3335 0 -8501.2651 -554.84247 23746.396 Loop time of 1.2015 on 1 procs for 1000 steps with 2000 atoms Performance: 71.910 ns/day, 0.334 hours/ns, 832.293 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 | 1.1393 | 1.1393 | 1.1393 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097961 | 0.0097961 | 0.0097961 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045808 | 0.045808 | 0.045808 | 0.0 | 3.81 Other | | 0.006566 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73065 ave 73065 max 73065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73065 Ave neighs/atom = 36.5325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.366956142274, Press = -0.184155705438356 Setting up Verlet run ... Unit style : metal Current step : 429000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 429000 255.69148 -8567.3335 0 -8501.2651 -554.84247 23746.396 430000 261.04174 -8566.452 0 -8499.0011 -382.52046 23746.423 Loop time of 1.20126 on 1 procs for 1000 steps with 2000 atoms Performance: 71.925 ns/day, 0.334 hours/ns, 832.461 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 | 1.1388 | 1.1388 | 1.1388 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098653 | 0.0098653 | 0.0098653 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046007 | 0.046007 | 0.046007 | 0.0 | 3.83 Other | | 0.006602 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3373 ave 3373 max 3373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73153 ave 73153 max 73153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73153 Ave neighs/atom = 36.5765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.369357723903, Press = -0.224456546454918 Setting up Verlet run ... Unit style : metal Current step : 430000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 430000 261.04174 -8566.452 0 -8499.0011 -382.52046 23746.423 431000 245.78998 -8567.0922 0 -8503.5823 -98.69444 23739.029 Loop time of 1.20728 on 1 procs for 1000 steps with 2000 atoms Performance: 71.566 ns/day, 0.335 hours/ns, 828.305 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1445 | 1.1445 | 1.1445 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099201 | 0.0099201 | 0.0099201 | 0.0 | 0.82 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.046272 | 0.046272 | 0.046272 | 0.0 | 3.83 Other | | 0.006624 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3345 ave 3345 max 3345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73076 ave 73076 max 73076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73076 Ave neighs/atom = 36.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.372396197683, Press = -0.223389758828285 Setting up Verlet run ... Unit style : metal Current step : 431000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 431000 245.78998 -8567.0922 0 -8503.5823 -98.69444 23739.029 432000 253.7266 -8567.1707 0 -8501.61 -835.06397 23750.485 Loop time of 1.20188 on 1 procs for 1000 steps with 2000 atoms Performance: 71.887 ns/day, 0.334 hours/ns, 832.029 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 | 1.1395 | 1.1395 | 1.1395 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098584 | 0.0098584 | 0.0098584 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045929 | 0.045929 | 0.045929 | 0.0 | 3.82 Other | | 0.006589 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3382 ave 3382 max 3382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73000 ave 73000 max 73000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73000 Ave neighs/atom = 36.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.37207557233, Press = -0.202143555698021 Setting up Verlet run ... Unit style : metal Current step : 432000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 432000 253.7266 -8567.1707 0 -8501.61 -835.06397 23750.485 433000 245.91759 -8568.6861 0 -8505.1432 -1335.0248 23751.012 Loop time of 1.20474 on 1 procs for 1000 steps with 2000 atoms Performance: 71.717 ns/day, 0.335 hours/ns, 830.054 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 | 1.1422 | 1.1422 | 1.1422 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097258 | 0.0097258 | 0.0097258 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046201 | 0.046201 | 0.046201 | 0.0 | 3.83 Other | | 0.006573 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3309 ave 3309 max 3309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73053 ave 73053 max 73053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73053 Ave neighs/atom = 36.5265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.370637369714, Press = -0.154122922083119 Setting up Verlet run ... Unit style : metal Current step : 433000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 433000 245.91759 -8568.6861 0 -8505.1432 -1335.0248 23751.012 434000 259.30926 -8568.2749 0 -8501.2717 -2308.8744 23765.854 Loop time of 1.20097 on 1 procs for 1000 steps with 2000 atoms Performance: 71.942 ns/day, 0.334 hours/ns, 832.659 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 | 1.1387 | 1.1387 | 1.1387 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009661 | 0.009661 | 0.009661 | 0.0 | 0.80 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045941 | 0.045941 | 0.045941 | 0.0 | 3.83 Other | | 0.006638 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3319 ave 3319 max 3319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73052 ave 73052 max 73052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73052 Ave neighs/atom = 36.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.365590364138, Press = -0.135265337753276 Setting up Verlet run ... Unit style : metal Current step : 434000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 434000 259.30926 -8568.2749 0 -8501.2717 -2308.8744 23765.854 435000 250.93259 -8568.686 0 -8503.8472 -1700.4279 23756.505 Loop time of 1.20347 on 1 procs for 1000 steps with 2000 atoms Performance: 71.792 ns/day, 0.334 hours/ns, 830.928 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 | 1.1409 | 1.1409 | 1.1409 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099125 | 0.0099125 | 0.0099125 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046053 | 0.046053 | 0.046053 | 0.0 | 3.83 Other | | 0.006586 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3306 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73019 ave 73019 max 73019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73019 Ave neighs/atom = 36.5095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.363614354863, Press = -0.162254134790862 Setting up Verlet run ... Unit style : metal Current step : 435000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 435000 250.93259 -8568.686 0 -8503.8472 -1700.4279 23756.505 436000 250.24585 -8569.164 0 -8504.5027 -663.41661 23741.521 Loop time of 1.19805 on 1 procs for 1000 steps with 2000 atoms Performance: 72.117 ns/day, 0.333 hours/ns, 834.688 timesteps/s 100.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1359 | 1.1359 | 1.1359 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096717 | 0.0096717 | 0.0096717 | 0.0 | 0.81 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045899 | 0.045899 | 0.045899 | 0.0 | 3.83 Other | | 0.006586 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3316 ave 3316 max 3316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72984 ave 72984 max 72984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72984 Ave neighs/atom = 36.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.362844663631, Press = -0.227882396594431 Setting up Verlet run ... Unit style : metal Current step : 436000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 436000 250.24585 -8569.164 0 -8504.5027 -663.41661 23741.521 437000 256.03838 -8568.2307 0 -8502.0727 -735.44974 23744.812 Loop time of 1.19917 on 1 procs for 1000 steps with 2000 atoms Performance: 72.050 ns/day, 0.333 hours/ns, 833.913 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 | 1.137 | 1.137 | 1.137 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095961 | 0.0095961 | 0.0095961 | 0.0 | 0.80 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.046028 | 0.046028 | 0.046028 | 0.0 | 3.84 Other | | 0.00654 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3279 ave 3279 max 3279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73090 ave 73090 max 73090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73090 Ave neighs/atom = 36.545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.356419610906, Press = -0.237094732409496 Setting up Verlet run ... Unit style : metal Current step : 437000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 437000 256.03838 -8568.2307 0 -8502.0727 -735.44974 23744.812 438000 254.4614 -8567.3755 0 -8501.625 -821.98715 23749.849 Loop time of 1.19671 on 1 procs for 1000 steps with 2000 atoms Performance: 72.198 ns/day, 0.332 hours/ns, 835.627 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 | 1.1346 | 1.1346 | 1.1346 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095599 | 0.0095599 | 0.0095599 | 0.0 | 0.80 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.045917 | 0.045917 | 0.045917 | 0.0 | 3.84 Other | | 0.006613 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3269 ave 3269 max 3269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72974 ave 72974 max 72974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72974 Ave neighs/atom = 36.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.358847818669, Press = -0.222229395751988 Setting up Verlet run ... Unit style : metal Current step : 438000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 438000 254.4614 -8567.3755 0 -8501.625 -821.98715 23749.849 439000 255.35294 -8566.0126 0 -8500.0317 -1112.2075 23755.817 Loop time of 1.19689 on 1 procs for 1000 steps with 2000 atoms Performance: 72.187 ns/day, 0.332 hours/ns, 835.499 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 | 1.1346 | 1.1346 | 1.1346 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096169 | 0.0096169 | 0.0096169 | 0.0 | 0.80 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.046077 | 0.046077 | 0.046077 | 0.0 | 3.85 Other | | 0.006584 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3255 ave 3255 max 3255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73036 ave 73036 max 73036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73036 Ave neighs/atom = 36.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.359480733465, Press = -0.199402633610799 Setting up Verlet run ... Unit style : metal Current step : 439000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 439000 255.35294 -8566.0126 0 -8500.0317 -1112.2075 23755.817 440000 253.3925 -8567.1106 0 -8501.6363 -2171.2933 23764.437 Loop time of 1.20341 on 1 procs for 1000 steps with 2000 atoms Performance: 71.796 ns/day, 0.334 hours/ns, 830.972 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 | 1.1409 | 1.1409 | 1.1409 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096729 | 0.0096729 | 0.0096729 | 0.0 | 0.80 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046265 | 0.046265 | 0.046265 | 0.0 | 3.84 Other | | 0.006601 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3257 ave 3257 max 3257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72978 ave 72978 max 72978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72978 Ave neighs/atom = 36.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.365969724514, Press = -0.205722812435024 Setting up Verlet run ... Unit style : metal Current step : 440000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 440000 253.3925 -8567.1106 0 -8501.6363 -2171.2933 23764.437 441000 251.45756 -8566.1249 0 -8501.1505 -1832.516 23762.804 Loop time of 1.20317 on 1 procs for 1000 steps with 2000 atoms Performance: 71.810 ns/day, 0.334 hours/ns, 831.139 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.141 | 1.141 | 1.141 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009629 | 0.009629 | 0.009629 | 0.0 | 0.80 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045947 | 0.045947 | 0.045947 | 0.0 | 3.82 Other | | 0.006553 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3299 ave 3299 max 3299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73066 ave 73066 max 73066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73066 Ave neighs/atom = 36.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.364811602094, Press = -0.184070752144217 Setting up Verlet run ... Unit style : metal Current step : 441000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 441000 251.45756 -8566.1249 0 -8501.1505 -1832.516 23762.804 442000 246.63674 -8567.7935 0 -8504.0648 -1977.5747 23760.788 Loop time of 1.21065 on 1 procs for 1000 steps with 2000 atoms Performance: 71.366 ns/day, 0.336 hours/ns, 826.000 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 | 1.1484 | 1.1484 | 1.1484 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096977 | 0.0096977 | 0.0096977 | 0.0 | 0.80 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045936 | 0.045936 | 0.045936 | 0.0 | 3.79 Other | | 0.006575 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3292 ave 3292 max 3292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72903 ave 72903 max 72903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72903 Ave neighs/atom = 36.4515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.36464129108, Press = -0.197564890286902 Setting up Verlet run ... Unit style : metal Current step : 442000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 442000 246.63674 -8567.7935 0 -8504.0648 -1977.5747 23760.788 443000 252.84377 -8567.6709 0 -8502.3383 -1921.7908 23762.104 Loop time of 1.20979 on 1 procs for 1000 steps with 2000 atoms Performance: 71.418 ns/day, 0.336 hours/ns, 826.593 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 | 1.1477 | 1.1477 | 1.1477 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095413 | 0.0095413 | 0.0095413 | 0.0 | 0.79 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045985 | 0.045985 | 0.045985 | 0.0 | 3.80 Other | | 0.006529 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3283 ave 3283 max 3283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72980 ave 72980 max 72980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72980 Ave neighs/atom = 36.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.362576491247, Press = -0.219049602562871 Setting up Verlet run ... Unit style : metal Current step : 443000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 443000 252.84377 -8567.6709 0 -8502.3383 -1921.7908 23762.104 444000 252.37606 -8567.517 0 -8502.3053 -1092.4799 23750.682 Loop time of 1.20172 on 1 procs for 1000 steps with 2000 atoms Performance: 71.897 ns/day, 0.334 hours/ns, 832.141 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 | 1.1393 | 1.1393 | 1.1393 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009722 | 0.009722 | 0.009722 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046148 | 0.046148 | 0.046148 | 0.0 | 3.84 Other | | 0.006579 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3303 ave 3303 max 3303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72987 ave 72987 max 72987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72987 Ave neighs/atom = 36.4935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.357015585157, Press = -0.239144952657767 Setting up Verlet run ... Unit style : metal Current step : 444000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 444000 252.37606 -8567.517 0 -8502.3053 -1092.4799 23750.682 445000 250.34357 -8566.7147 0 -8502.0282 -701.57039 23747.297 Loop time of 1.20083 on 1 procs for 1000 steps with 2000 atoms Performance: 71.950 ns/day, 0.334 hours/ns, 832.757 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 | 1.1386 | 1.1386 | 1.1386 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096526 | 0.0096526 | 0.0096526 | 0.0 | 0.80 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046018 | 0.046018 | 0.046018 | 0.0 | 3.83 Other | | 0.006562 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3311 ave 3311 max 3311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73023 ave 73023 max 73023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73023 Ave neighs/atom = 36.5115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.354067309437, Press = -0.267349854579345 Setting up Verlet run ... Unit style : metal Current step : 445000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 445000 250.34357 -8566.7147 0 -8502.0282 -701.57039 23747.297 446000 263.31696 -8567.5986 0 -8499.5598 -908.88523 23749.439 Loop time of 1.19946 on 1 procs for 1000 steps with 2000 atoms Performance: 72.032 ns/day, 0.333 hours/ns, 833.706 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 | 1.1374 | 1.1374 | 1.1374 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097179 | 0.0097179 | 0.0097179 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045846 | 0.045846 | 0.045846 | 0.0 | 3.82 Other | | 0.006512 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73063 ave 73063 max 73063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73063 Ave neighs/atom = 36.5315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.351413011846, Press = -0.28450786960532 Setting up Verlet run ... Unit style : metal Current step : 446000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 446000 263.31696 -8567.5986 0 -8499.5598 -908.88523 23749.439 447000 260.3219 -8568.9984 0 -8501.7336 -761.17331 23746.372 Loop time of 1.19947 on 1 procs for 1000 steps with 2000 atoms Performance: 72.032 ns/day, 0.333 hours/ns, 833.701 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 | 1.1373 | 1.1373 | 1.1373 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096829 | 0.0096829 | 0.0096829 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045956 | 0.045956 | 0.045956 | 0.0 | 3.83 Other | | 0.006486 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3305 ave 3305 max 3305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73069 ave 73069 max 73069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73069 Ave neighs/atom = 36.5345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.352299576639, Press = -0.271934105866128 Setting up Verlet run ... Unit style : metal Current step : 447000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 447000 260.3219 -8568.9984 0 -8501.7336 -761.17331 23746.372 448000 246.65194 -8566.132 0 -8502.3993 -832.01332 23750.391 Loop time of 1.20053 on 1 procs for 1000 steps with 2000 atoms Performance: 71.968 ns/day, 0.333 hours/ns, 832.963 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 | 1.1384 | 1.1384 | 1.1384 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097675 | 0.0097675 | 0.0097675 | 0.0 | 0.81 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.045843 | 0.045843 | 0.045843 | 0.0 | 3.82 Other | | 0.006532 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73088 ave 73088 max 73088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73088 Ave neighs/atom = 36.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.357647075567, Press = -0.258576840102578 Setting up Verlet run ... Unit style : metal Current step : 448000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 448000 246.65194 -8566.132 0 -8502.3993 -832.01332 23750.391 449000 266.0598 -8567.507 0 -8498.7595 -2453.6417 23770.561 Loop time of 1.20086 on 1 procs for 1000 steps with 2000 atoms Performance: 71.948 ns/day, 0.334 hours/ns, 832.734 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 | 1.1386 | 1.1386 | 1.1386 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097849 | 0.0097849 | 0.0097849 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045897 | 0.045897 | 0.045897 | 0.0 | 3.82 Other | | 0.006563 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3325 ave 3325 max 3325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73096 ave 73096 max 73096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73096 Ave neighs/atom = 36.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.360002186833, Press = -0.239121258104744 Setting up Verlet run ... Unit style : metal Current step : 449000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 449000 266.0598 -8567.507 0 -8498.7595 -2453.6417 23770.561 450000 256.42663 -8568.3971 0 -8502.1387 -3408.4531 23779.204 Loop time of 1.2022 on 1 procs for 1000 steps with 2000 atoms Performance: 71.868 ns/day, 0.334 hours/ns, 831.811 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1398 | 1.1398 | 1.1398 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098541 | 0.0098541 | 0.0098541 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045981 | 0.045981 | 0.045981 | 0.0 | 3.82 Other | | 0.006543 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3338 ave 3338 max 3338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73024 ave 73024 max 73024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73024 Ave neighs/atom = 36.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.359660097495, Press = -0.22596237194256 Setting up Verlet run ... Unit style : metal Current step : 450000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 450000 256.42663 -8568.3971 0 -8502.1387 -3408.4531 23779.204 451000 247.30148 -8567.5367 0 -8503.6362 -1969.0899 23761.795 Loop time of 1.20109 on 1 procs for 1000 steps with 2000 atoms Performance: 71.935 ns/day, 0.334 hours/ns, 832.578 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 | 1.1389 | 1.1389 | 1.1389 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096247 | 0.0096247 | 0.0096247 | 0.0 | 0.80 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045955 | 0.045955 | 0.045955 | 0.0 | 3.83 Other | | 0.006604 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3294 ave 3294 max 3294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72966 ave 72966 max 72966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72966 Ave neighs/atom = 36.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.356946982678, Press = -0.239347232260251 Setting up Verlet run ... Unit style : metal Current step : 451000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 451000 247.30148 -8567.5367 0 -8503.6362 -1969.0899 23761.795 452000 252.11788 -8567.6003 0 -8502.4553 -1051.6111 23750.685 Loop time of 1.20278 on 1 procs for 1000 steps with 2000 atoms Performance: 71.833 ns/day, 0.334 hours/ns, 831.405 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 | 1.1401 | 1.1401 | 1.1401 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010027 | 0.010027 | 0.010027 | 0.0 | 0.83 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.046088 | 0.046088 | 0.046088 | 0.0 | 3.83 Other | | 0.006586 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3365 ave 3365 max 3365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73064 ave 73064 max 73064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73064 Ave neighs/atom = 36.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.35047526944, Press = -0.26117045197846 Setting up Verlet run ... Unit style : metal Current step : 452000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 452000 252.11788 -8567.6003 0 -8502.4553 -1051.6111 23750.685 453000 243.62726 -8567.0852 0 -8504.1341 115.0771 23737.181 Loop time of 1.20345 on 1 procs for 1000 steps with 2000 atoms Performance: 71.793 ns/day, 0.334 hours/ns, 830.942 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 | 1.1412 | 1.1412 | 1.1412 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097466 | 0.0097466 | 0.0097466 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045926 | 0.045926 | 0.045926 | 0.0 | 3.82 Other | | 0.006577 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326 ave 3326 max 3326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73136 ave 73136 max 73136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73136 Ave neighs/atom = 36.568 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.348461564584, Press = -0.269394173455576 Setting up Verlet run ... Unit style : metal Current step : 453000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 453000 243.62726 -8567.0852 0 -8504.1341 115.0771 23737.181 454000 258.53506 -8567.238 0 -8500.4348 -384.10685 23744.477 Loop time of 1.20077 on 1 procs for 1000 steps with 2000 atoms Performance: 71.954 ns/day, 0.334 hours/ns, 832.796 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 | 1.1385 | 1.1385 | 1.1385 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097616 | 0.0097616 | 0.0097616 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045897 | 0.045897 | 0.045897 | 0.0 | 3.82 Other | | 0.006602 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73098 ave 73098 max 73098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73098 Ave neighs/atom = 36.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.348676592438, Press = -0.290678690208437 Setting up Verlet run ... Unit style : metal Current step : 454000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 454000 258.53506 -8567.238 0 -8500.4348 -384.10685 23744.477 455000 252.34517 -8567.4969 0 -8502.2931 -187.43136 23739.214 Loop time of 1.20257 on 1 procs for 1000 steps with 2000 atoms Performance: 71.846 ns/day, 0.334 hours/ns, 831.552 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1402 | 1.1402 | 1.1402 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097716 | 0.0097716 | 0.0097716 | 0.0 | 0.81 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.046036 | 0.046036 | 0.046036 | 0.0 | 3.83 Other | | 0.006573 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3349 ave 3349 max 3349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73104 ave 73104 max 73104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73104 Ave neighs/atom = 36.552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.348636168216, Press = -0.299001965597763 Setting up Verlet run ... Unit style : metal Current step : 455000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 455000 252.34517 -8567.4969 0 -8502.2931 -187.43136 23739.214 456000 252.16561 -8567.5511 0 -8502.3937 264.43049 23734.668 Loop time of 1.20987 on 1 procs for 1000 steps with 2000 atoms Performance: 71.413 ns/day, 0.336 hours/ns, 826.534 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 | 1.1469 | 1.1469 | 1.1469 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098507 | 0.0098507 | 0.0098507 | 0.0 | 0.81 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.04645 | 0.04645 | 0.04645 | 0.0 | 3.84 Other | | 0.006672 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3319 ave 3319 max 3319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73069 ave 73069 max 73069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73069 Ave neighs/atom = 36.5345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.353699155186, Press = -0.277579529025332 Setting up Verlet run ... Unit style : metal Current step : 456000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 456000 252.16561 -8567.5511 0 -8502.3937 264.43049 23734.668 457000 248.37858 -8565.2045 0 -8501.0257 466.96117 23735.899 Loop time of 1.20066 on 1 procs for 1000 steps with 2000 atoms Performance: 71.961 ns/day, 0.334 hours/ns, 832.877 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 | 1.1385 | 1.1385 | 1.1385 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096202 | 0.0096202 | 0.0096202 | 0.0 | 0.80 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.046023 | 0.046023 | 0.046023 | 0.0 | 3.83 Other | | 0.006526 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3291 ave 3291 max 3291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73042 ave 73042 max 73042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73042 Ave neighs/atom = 36.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.353052711831, Press = -0.277005772923612 Setting up Verlet run ... Unit style : metal Current step : 457000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 457000 248.37858 -8565.2045 0 -8501.0257 466.96117 23735.899 458000 249.98051 -8568.1703 0 -8503.5776 732.18816 23725.762 Loop time of 1.19905 on 1 procs for 1000 steps with 2000 atoms Performance: 72.057 ns/day, 0.333 hours/ns, 833.993 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1369 | 1.1369 | 1.1369 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096672 | 0.0096672 | 0.0096672 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.04599 | 0.04599 | 0.04599 | 0.0 | 3.84 Other | | 0.006515 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3282 ave 3282 max 3282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73079 ave 73079 max 73079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73079 Ave neighs/atom = 36.5395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.353658665767, Press = -0.261062402781067 Setting up Verlet run ... Unit style : metal Current step : 458000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 458000 249.98051 -8568.1703 0 -8503.5776 732.18816 23725.762 459000 258.7093 -8568.0408 0 -8501.1926 515.11314 23730.964 Loop time of 1.19723 on 1 procs for 1000 steps with 2000 atoms Performance: 72.167 ns/day, 0.333 hours/ns, 835.261 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 | 1.1352 | 1.1352 | 1.1352 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095425 | 0.0095425 | 0.0095425 | 0.0 | 0.80 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045934 | 0.045934 | 0.045934 | 0.0 | 3.84 Other | | 0.006493 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3250 ave 3250 max 3250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73045 ave 73045 max 73045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73045 Ave neighs/atom = 36.5225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.35375011811, Press = -0.289806745723155 Setting up Verlet run ... Unit style : metal Current step : 459000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 459000 258.7093 -8568.0408 0 -8501.1926 515.11314 23730.964 460000 265.82114 -8568.6743 0 -8499.9885 980.99679 23725.175 Loop time of 1.20153 on 1 procs for 1000 steps with 2000 atoms Performance: 71.908 ns/day, 0.334 hours/ns, 832.272 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1393 | 1.1393 | 1.1393 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097632 | 0.0097632 | 0.0097632 | 0.0 | 0.81 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045893 | 0.045893 | 0.045893 | 0.0 | 3.82 Other | | 0.006561 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3316 ave 3316 max 3316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73087 ave 73087 max 73087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73087 Ave neighs/atom = 36.5435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.355371157252, Press = -0.264796127983105 Setting up Verlet run ... Unit style : metal Current step : 460000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 460000 265.82114 -8568.6743 0 -8499.9885 980.99679 23725.175 461000 252.18944 -8568.3836 0 -8503.2201 2270.3699 23708.187 Loop time of 1.20225 on 1 procs for 1000 steps with 2000 atoms Performance: 71.865 ns/day, 0.334 hours/ns, 831.771 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 | 1.1402 | 1.1402 | 1.1402 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096748 | 0.0096748 | 0.0096748 | 0.0 | 0.80 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045811 | 0.045811 | 0.045811 | 0.0 | 3.81 Other | | 0.006596 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3303 ave 3303 max 3303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73048 ave 73048 max 73048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73048 Ave neighs/atom = 36.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.359263345301, Press = -0.229436308000627 Setting up Verlet run ... Unit style : metal Current step : 461000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 461000 252.18944 -8568.3836 0 -8503.2201 2270.3699 23708.187 462000 254.19422 -8566.4067 0 -8500.7252 2857.2627 23705.22 Loop time of 1.20286 on 1 procs for 1000 steps with 2000 atoms Performance: 71.829 ns/day, 0.334 hours/ns, 831.351 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1403 | 1.1403 | 1.1403 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098691 | 0.0098691 | 0.0098691 | 0.0 | 0.82 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.046118 | 0.046118 | 0.046118 | 0.0 | 3.83 Other | | 0.00653 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330 ave 3330 max 3330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73152 ave 73152 max 73152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73152 Ave neighs/atom = 36.576 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.362245045285, Press = -0.193210449471101 Setting up Verlet run ... Unit style : metal Current step : 462000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 462000 254.19422 -8566.4067 0 -8500.7252 2857.2627 23705.22 463000 258.73457 -8569.869 0 -8503.0143 2181.8299 23707.138 Loop time of 1.19975 on 1 procs for 1000 steps with 2000 atoms Performance: 72.015 ns/day, 0.333 hours/ns, 833.504 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 | 1.1376 | 1.1376 | 1.1376 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098479 | 0.0098479 | 0.0098479 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045797 | 0.045797 | 0.045797 | 0.0 | 3.82 Other | | 0.006526 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3345 ave 3345 max 3345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73134 ave 73134 max 73134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73134 Ave neighs/atom = 36.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.360988938184, Press = -0.184703404701857 Setting up Verlet run ... Unit style : metal Current step : 463000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 463000 258.73457 -8569.869 0 -8503.0143 2181.8299 23707.138 464000 254.81482 -8568.6089 0 -8502.767 643.84414 23727.058 Loop time of 1.20256 on 1 procs for 1000 steps with 2000 atoms Performance: 71.847 ns/day, 0.334 hours/ns, 831.557 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1403 | 1.1403 | 1.1403 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097728 | 0.0097728 | 0.0097728 | 0.0 | 0.81 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045922 | 0.045922 | 0.045922 | 0.0 | 3.82 Other | | 0.006533 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3356 ave 3356 max 3356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73209 ave 73209 max 73209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73209 Ave neighs/atom = 36.6045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.358012157852, Press = -0.257124783753072 Setting up Verlet run ... Unit style : metal Current step : 464000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 464000 254.81482 -8568.6089 0 -8502.767 643.84414 23727.058 465000 255.2342 -8568.2212 0 -8502.271 524.32899 23731.116 Loop time of 1.20501 on 1 procs for 1000 steps with 2000 atoms Performance: 71.701 ns/day, 0.335 hours/ns, 829.869 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 | 1.1428 | 1.1428 | 1.1428 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098183 | 0.0098183 | 0.0098183 | 0.0 | 0.81 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045839 | 0.045839 | 0.045839 | 0.0 | 3.80 Other | | 0.006571 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73173 ave 73173 max 73173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73173 Ave neighs/atom = 36.5865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.352248515207, Press = -0.258642876729342 Setting up Verlet run ... Unit style : metal Current step : 465000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 465000 255.2342 -8568.2212 0 -8502.271 524.32899 23731.116 466000 253.46252 -8568.3715 0 -8502.879 198.15339 23733.895 Loop time of 1.20133 on 1 procs for 1000 steps with 2000 atoms Performance: 71.920 ns/day, 0.334 hours/ns, 832.411 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 | 1.1388 | 1.1388 | 1.1388 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099051 | 0.0099051 | 0.0099051 | 0.0 | 0.82 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.045991 | 0.045991 | 0.045991 | 0.0 | 3.83 Other | | 0.006574 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3356 ave 3356 max 3356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73122 ave 73122 max 73122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73122 Ave neighs/atom = 36.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.351559642621, Press = -0.259826835494523 Setting up Verlet run ... Unit style : metal Current step : 466000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 466000 253.46252 -8568.3715 0 -8502.879 198.15339 23733.895 467000 262.71019 -8566.8499 0 -8498.968 1354.9427 23725.001 Loop time of 1.21706 on 1 procs for 1000 steps with 2000 atoms Performance: 70.991 ns/day, 0.338 hours/ns, 821.651 timesteps/s 100.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1542 | 1.1542 | 1.1542 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01 | 0.01 | 0.01 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046326 | 0.046326 | 0.046326 | 0.0 | 3.81 Other | | 0.006547 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3346 ave 3346 max 3346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73094 ave 73094 max 73094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73094 Ave neighs/atom = 36.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.351676065785, Press = -0.210892480276506 Setting up Verlet run ... Unit style : metal Current step : 467000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 467000 262.71019 -8566.8499 0 -8498.968 1354.9427 23725.001 468000 253.04409 -8568.653 0 -8503.2687 1594.6972 23715.688 Loop time of 1.20496 on 1 procs for 1000 steps with 2000 atoms Performance: 71.704 ns/day, 0.335 hours/ns, 829.906 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 | 1.1424 | 1.1424 | 1.1424 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098763 | 0.0098763 | 0.0098763 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.0461 | 0.0461 | 0.0461 | 0.0 | 3.83 Other | | 0.00655 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3358 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73256 ave 73256 max 73256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73256 Ave neighs/atom = 36.628 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.35662218814, Press = -0.167604579912371 Setting up Verlet run ... Unit style : metal Current step : 468000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 468000 253.04409 -8568.653 0 -8503.2687 1594.6972 23715.688 469000 260.7474 -8567.073 0 -8499.6982 834.20075 23729.999 Loop time of 1.2005 on 1 procs for 1000 steps with 2000 atoms Performance: 71.970 ns/day, 0.333 hours/ns, 832.987 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 | 1.1382 | 1.1382 | 1.1382 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098116 | 0.0098116 | 0.0098116 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045896 | 0.045896 | 0.045896 | 0.0 | 3.82 Other | | 0.006602 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73160 ave 73160 max 73160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73160 Ave neighs/atom = 36.58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.358994507557, Press = -0.188097898658792 Setting up Verlet run ... Unit style : metal Current step : 469000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 469000 260.7474 -8567.073 0 -8499.6982 834.20075 23729.999 470000 254.24368 -8567.6654 0 -8501.9711 1074.3674 23725.354 Loop time of 1.19779 on 1 procs for 1000 steps with 2000 atoms Performance: 72.133 ns/day, 0.333 hours/ns, 834.874 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 | 1.1357 | 1.1357 | 1.1357 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097635 | 0.0097635 | 0.0097635 | 0.0 | 0.82 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.045799 | 0.045799 | 0.045799 | 0.0 | 3.82 Other | | 0.006533 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3327 ave 3327 max 3327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73062 ave 73062 max 73062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73062 Ave neighs/atom = 36.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.356749020272, Press = -0.21527927101346 Setting up Verlet run ... Unit style : metal Current step : 470000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 470000 254.24368 -8567.6654 0 -8501.9711 1074.3674 23725.354 471000 249.33966 -8569.2397 0 -8504.8126 889.94926 23724.519 Loop time of 1.20067 on 1 procs for 1000 steps with 2000 atoms Performance: 71.960 ns/day, 0.334 hours/ns, 832.870 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 | 1.1385 | 1.1385 | 1.1385 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096405 | 0.0096405 | 0.0096405 | 0.0 | 0.80 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.045936 | 0.045936 | 0.045936 | 0.0 | 3.83 Other | | 0.006601 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3321 ave 3321 max 3321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73076 ave 73076 max 73076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73076 Ave neighs/atom = 36.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.353722337093, Press = -0.220899067569269 Setting up Verlet run ... Unit style : metal Current step : 471000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 471000 249.33966 -8569.2397 0 -8504.8126 889.94926 23724.519 472000 255.89674 -8568.7898 0 -8502.6684 1840.2733 23712.939 Loop time of 1.21192 on 1 procs for 1000 steps with 2000 atoms Performance: 71.292 ns/day, 0.337 hours/ns, 825.136 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 | 1.1497 | 1.1497 | 1.1497 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096269 | 0.0096269 | 0.0096269 | 0.0 | 0.79 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.046036 | 0.046036 | 0.046036 | 0.0 | 3.80 Other | | 0.006529 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3264 ave 3264 max 3264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73171 ave 73171 max 73171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73171 Ave neighs/atom = 36.5855 Neighbor list builds = 0 Dangerous builds = 0 23738.2675298695 ALL DONE Total wall time: 0:14:27