LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.26635 5.26635 5.26635 Created orthogonal box = (0 0 0) to (52.6635 52.6635 52.6635) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.23 ghost atom cutoff = 11.23 binsize = 5.615, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -320.89028 0 -148.68128 1259.3499 146059.08 1000 313.30611 -162.6339 0 -0.68242881 2251.2577 206624 Loop time of 60.7032 on 1 procs for 1000 steps with 4000 atoms Performance: 1.423 ns/day, 16.862 hours/ns, 16.474 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.282 | 59.282 | 59.282 | 0.0 | 97.66 Neigh | 0.65354 | 0.65354 | 0.65354 | 0.0 | 1.08 Comm | 0.18384 | 0.18384 | 0.18384 | 0.0 | 0.30 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.49079 | 0.49079 | 0.49079 | 0.0 | 0.81 Other | | 0.09316 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6489 ave 6489 max 6489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 280681 ave 280681 max 280681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280681 Ave neighs/atom = 70.1702 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.039 | 5.039 | 5.039 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 313.30611 -162.6339 0 -0.68242881 2251.2577 206624 2000 330.03039 -122.28287 0 48.31358 1088.7591 275695.94 Loop time of 40.7222 on 1 procs for 1000 steps with 4000 atoms Performance: 2.122 ns/day, 11.312 hours/ns, 24.557 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 | 39.46 | 39.46 | 39.46 | 0.0 | 96.90 Neigh | 0.53495 | 0.53495 | 0.53495 | 0.0 | 1.31 Comm | 0.14271 | 0.14271 | 0.14271 | 0.0 | 0.35 Output | 0.0071852 | 0.0071852 | 0.0071852 | 0.0 | 0.02 Modify | 0.45577 | 0.45577 | 0.45577 | 0.0 | 1.12 Other | | 0.1214 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5829 ave 5829 max 5829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203745 ave 203745 max 203745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203745 Ave neighs/atom = 50.9363 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.042 | 5.042 | 5.042 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 330.03039 -122.28287 0 48.31358 1088.7591 275695.94 3000 330.96608 -97.873103 0 73.207011 706.89803 345233.24 Loop time of 29.9129 on 1 procs for 1000 steps with 4000 atoms Performance: 2.888 ns/day, 8.309 hours/ns, 33.430 timesteps/s 38.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.662 | 31.662 | 31.662 | 0.0 | 97.12 Neigh | 0.4688 | 0.4688 | 0.4688 | 0.0 | 1.44 Comm | 0.12301 | 0.12301 | 0.12301 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26862 | 0.26862 | 0.26862 | 0.0 | 0.82 Other | | 0.07991 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162242 ave 162242 max 162242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162242 Ave neighs/atom = 40.5605 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.046 | 5.046 | 5.046 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 314.90425 -102.59123 0 60.186337 599.86958 340995.58 4000 315.78665 -84.538785 0 78.694908 452.90011 413516.45 Loop time of 28.2582 on 1 procs for 1000 steps with 4000 atoms Performance: 3.058 ns/day, 7.849 hours/ns, 35.388 timesteps/s 35.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.31 | 27.31 | 27.31 | 0.0 | 96.64 Neigh | 0.32257 | 0.32257 | 0.32257 | 0.0 | 1.14 Comm | 0.084234 | 0.084234 | 0.084234 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.50626 | 0.50626 | 0.50626 | 0.0 | 1.79 Other | | 0.03555 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4940 ave 4940 max 4940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132949 ave 132949 max 132949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132949 Ave neighs/atom = 33.2373 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.05 | 5.05 | 5.05 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 315.78665 -84.538785 0 78.694908 452.90011 413516.45 5000 307.66026 -70.045566 0 88.987506 363.16864 496510.42 Loop time of 20.4025 on 1 procs for 1000 steps with 4000 atoms Performance: 4.235 ns/day, 5.667 hours/ns, 49.014 timesteps/s 39.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.598 | 19.598 | 19.598 | 0.0 | 96.06 Neigh | 0.22911 | 0.22911 | 0.22911 | 0.0 | 1.12 Comm | 0.07149 | 0.07149 | 0.07149 | 0.0 | 0.35 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.41121 | 0.41121 | 0.41121 | 0.0 | 2.02 Other | | 0.0924 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4595 ave 4595 max 4595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110737 ave 110737 max 110737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110737 Ave neighs/atom = 27.6842 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 311.039847552539, Press = 353.811028336923 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.054 | 5.054 | 5.054 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 307.66026 -70.045566 0 88.987506 363.16864 496510.42 6000 339.16714 -55.550827 0 119.76851 326.56607 607659.51 Loop time of 20.4508 on 1 procs for 1000 steps with 4000 atoms Performance: 4.225 ns/day, 5.681 hours/ns, 48.898 timesteps/s 34.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.059 | 19.059 | 19.059 | 0.0 | 93.19 Neigh | 0.35454 | 0.35454 | 0.35454 | 0.0 | 1.73 Comm | 0.15885 | 0.15885 | 0.15885 | 0.0 | 0.78 Output | 0.0060461 | 0.0060461 | 0.0060461 | 0.0 | 0.03 Modify | 0.78621 | 0.78621 | 0.78621 | 0.0 | 3.84 Other | | 0.08634 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4167 ave 4167 max 4167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89592 ave 89592 max 89592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89592 Ave neighs/atom = 22.398 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 333.285765973641, Press = 356.545714272785 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.059 | 5.059 | 5.059 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 339.16714 -55.550827 0 119.76851 326.56607 607659.51 7000 336.66721 -47.480957 0 126.54614 251.09038 722427.4 Loop time of 15.4784 on 1 procs for 1000 steps with 4000 atoms Performance: 5.582 ns/day, 4.300 hours/ns, 64.606 timesteps/s 35.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.692 | 14.692 | 14.692 | 0.0 | 94.92 Neigh | 0.25412 | 0.25412 | 0.25412 | 0.0 | 1.64 Comm | 0.073387 | 0.073387 | 0.073387 | 0.0 | 0.47 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.42401 | 0.42401 | 0.42401 | 0.0 | 2.74 Other | | 0.03491 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3896 ave 3896 max 3896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74965 ave 74965 max 74965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74965 Ave neighs/atom = 18.7413 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 333.116706038238, Press = 319.926798230148 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.059 | 5.059 | 5.059 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 336.66721 -47.480957 0 126.54614 251.09038 722427.4 8000 332.83738 -40.499068 0 131.54834 215.79906 859643.43 Loop time of 11.5655 on 1 procs for 1000 steps with 4000 atoms Performance: 7.470 ns/day, 3.213 hours/ns, 86.464 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 | 10.862 | 10.862 | 10.862 | 0.0 | 93.92 Neigh | 0.26741 | 0.26741 | 0.26741 | 0.0 | 2.31 Comm | 0.083268 | 0.083268 | 0.083268 | 0.0 | 0.72 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.2948 | 0.2948 | 0.2948 | 0.0 | 2.55 Other | | 0.058 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62541 ave 62541 max 62541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62541 Ave neighs/atom = 15.6352 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 333.190750403906, Press = 293.321166 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.064 | 5.064 | 5.064 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 270.98981 -45.847387 0 94.230312 174.60551 786672.9 9000 276.87285 -39.096621 0 104.02209 161.22674 927402.95 Loop time of 11.5053 on 1 procs for 1000 steps with 4000 atoms Performance: 7.510 ns/day, 3.196 hours/ns, 86.917 timesteps/s 35.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.685 | 10.685 | 10.685 | 0.0 | 92.87 Neigh | 0.31509 | 0.31509 | 0.31509 | 0.0 | 2.74 Comm | 0.076531 | 0.076531 | 0.076531 | 0.0 | 0.67 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.38528 | 0.38528 | 0.38528 | 0.0 | 3.35 Other | | 0.04308 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3529 ave 3529 max 3529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58433 ave 58433 max 58433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58433 Ave neighs/atom = 14.6082 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 273.083603225303, Press = 215.930827034445 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.07 | 5.07 | 5.07 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 276.87285 -39.096621 0 104.02209 161.22674 927402.95 10000 272.56811 -34.082529 0 106.81101 124.76613 1095213.8 Loop time of 8.48785 on 1 procs for 1000 steps with 4000 atoms Performance: 10.179 ns/day, 2.358 hours/ns, 117.815 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 | 7.9623 | 7.9623 | 7.9623 | 0.0 | 93.81 Neigh | 0.19757 | 0.19757 | 0.19757 | 0.0 | 2.33 Comm | 0.043606 | 0.043606 | 0.043606 | 0.0 | 0.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23461 | 0.23461 | 0.23461 | 0.0 | 2.76 Other | | 0.04972 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 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: 49073 ave 49073 max 49073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49073 Ave neighs/atom = 12.2683 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 273.099154429041, Press = 201.090228351992 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.076 | 5.076 | 5.076 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 272.56811 -34.082529 0 106.81101 124.76613 1095213.8 11000 278.43937 -28.19911 0 115.72935 111.51241 1292490.1 Loop time of 8.27715 on 1 procs for 1000 steps with 4000 atoms Performance: 10.438 ns/day, 2.299 hours/ns, 120.815 timesteps/s 40.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7443 | 7.7443 | 7.7443 | 0.0 | 93.56 Neigh | 0.12716 | 0.12716 | 0.12716 | 0.0 | 1.54 Comm | 0.039307 | 0.039307 | 0.039307 | 0.0 | 0.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.32919 | 0.32919 | 0.32919 | 0.0 | 3.98 Other | | 0.0372 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3109 ave 3109 max 3109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41199 ave 41199 max 41199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41199 Ave neighs/atom = 10.2997 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 273.167165730974, Press = 187.639733547226 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.083 | 5.083 | 5.083 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 278.43937 -28.19911 0 115.72935 111.51241 1292490.1 12000 277.50798 -24.252997 0 119.19402 95.538488 1524175.3 Loop time of 7.18142 on 1 procs for 1000 steps with 4000 atoms Performance: 12.031 ns/day, 1.995 hours/ns, 139.248 timesteps/s 39.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6811 | 6.6811 | 6.6811 | 0.0 | 93.03 Neigh | 0.20571 | 0.20571 | 0.20571 | 0.0 | 2.86 Comm | 0.029957 | 0.029957 | 0.029957 | 0.0 | 0.42 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23362 | 0.23362 | 0.23362 | 0.0 | 3.25 Other | | 0.03102 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2881 ave 2881 max 2881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34939 ave 34939 max 34939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34939 Ave neighs/atom = 8.73475 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 273.23832414317, Press = 175.455338331267 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.09 | 5.09 | 5.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 277.50798 -24.252997 0 119.19402 95.538488 1524175.3 13000 272.30201 -20.707684 0 120.04831 79.73195 1797691.4 Loop time of 5.54646 on 1 procs for 1000 steps with 4000 atoms Performance: 15.577 ns/day, 1.541 hours/ns, 180.295 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 | 5.1573 | 5.1573 | 5.1573 | 0.0 | 92.98 Neigh | 0.070914 | 0.070914 | 0.070914 | 0.0 | 1.28 Comm | 0.08608 | 0.08608 | 0.08608 | 0.0 | 1.55 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.21572 | 0.21572 | 0.21572 | 0.0 | 3.89 Other | | 0.01644 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2742 ave 2742 max 2742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29306 ave 29306 max 29306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29306 Ave neighs/atom = 7.3265 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 273.009770263875, Press = 164.463644998512 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.099 | 5.099 | 5.099 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 272.30201 -20.707684 0 120.04831 79.73195 1797691.4 14000 274.40067 -17.618699 0 124.22211 68.520603 2118927.6 Loop time of 5.06886 on 1 procs for 1000 steps with 4000 atoms Performance: 17.045 ns/day, 1.408 hours/ns, 197.283 timesteps/s 40.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5913 | 4.5913 | 4.5913 | 0.0 | 90.58 Neigh | 0.16571 | 0.16571 | 0.16571 | 0.0 | 3.27 Comm | 0.062952 | 0.062952 | 0.062952 | 0.0 | 1.24 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.23297 | 0.23297 | 0.23297 | 0.0 | 4.60 Other | | 0.0159 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2602 ave 2602 max 2602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24472 ave 24472 max 24472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24472 Ave neighs/atom = 6.118 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 273.072581799423, Press = 154.459152623173 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.107 | 5.107 | 5.107 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 274.40067 -17.618699 0 124.22211 68.520603 2118927.6 15000 273.81292 -14.952369 0 126.58463 59.248498 2500864.9 Loop time of 5.11332 on 1 procs for 1000 steps with 4000 atoms Performance: 16.897 ns/day, 1.420 hours/ns, 195.568 timesteps/s 36.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.516 | 4.516 | 4.516 | 0.0 | 88.32 Neigh | 0.089261 | 0.089261 | 0.089261 | 0.0 | 1.75 Comm | 0.016344 | 0.016344 | 0.016344 | 0.0 | 0.32 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.39353 | 0.39353 | 0.39353 | 0.0 | 7.70 Other | | 0.09821 | | | 1.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2497 ave 2497 max 2497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20840 ave 20840 max 20840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20840 Ave neighs/atom = 5.21 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.058715788691, Press = 145.444139726275 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.126 | 5.126 | 5.126 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 273.81292 -14.952369 0 126.58463 59.248498 2500864.9 16000 271.60139 -12.910274 0 127.48356 48.799217 2945921.8 Loop time of 4.34677 on 1 procs for 1000 steps with 4000 atoms Performance: 19.877 ns/day, 1.207 hours/ns, 230.056 timesteps/s 38.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8271 | 3.8271 | 3.8271 | 0.0 | 88.05 Neigh | 0.13675 | 0.13675 | 0.13675 | 0.0 | 3.15 Comm | 0.014792 | 0.014792 | 0.014792 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.35058 | 0.35058 | 0.35058 | 0.0 | 8.07 Other | | 0.01749 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2332 ave 2332 max 2332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17727 ave 17727 max 17727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17727 Ave neighs/atom = 4.43175 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.096614830224, Press = 137.126140164356 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.137 | 5.137 | 5.137 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 271.60139 -12.910274 0 127.48356 48.799217 2945921.8 17000 271.24567 -10.876188 0 129.33377 42.484676 3471419.1 Loop time of 3.98771 on 1 procs for 1000 steps with 4000 atoms Performance: 21.667 ns/day, 1.108 hours/ns, 250.771 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 | 3.4894 | 3.4894 | 3.4894 | 0.0 | 87.50 Neigh | 0.16069 | 0.16069 | 0.16069 | 0.0 | 4.03 Comm | 0.042712 | 0.042712 | 0.042712 | 0.0 | 1.07 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.27257 | 0.27257 | 0.27257 | 0.0 | 6.84 Other | | 0.02234 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15070 ave 15070 max 15070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15070 Ave neighs/atom = 3.7675 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 273.110643370618, Press = 129.562469446784 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.148 | 5.148 | 5.148 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 271.24567 -10.876188 0 129.33377 42.484676 3471419.1 18000 274.69532 -9.2410785 0 132.75204 35.911541 4088548.2 Loop time of 3.56169 on 1 procs for 1000 steps with 4000 atoms Performance: 24.258 ns/day, 0.989 hours/ns, 280.766 timesteps/s 33.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0615 | 3.0615 | 3.0615 | 0.0 | 85.96 Neigh | 0.091389 | 0.091389 | 0.091389 | 0.0 | 2.57 Comm | 0.088219 | 0.088219 | 0.088219 | 0.0 | 2.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30666 | 0.30666 | 0.30666 | 0.0 | 8.61 Other | | 0.0139 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2067 ave 2067 max 2067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12640 ave 12640 max 12640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12640 Ave neighs/atom = 3.16 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.15800189039, Press = 122.625705085882 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.173 | 5.173 | 5.173 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 274.69532 -9.2410785 0 132.75204 35.911541 4088548.2 19000 267.96166 -7.7837186 0 130.72869 30.008291 4813365.6 Loop time of 2.83656 on 1 procs for 1000 steps with 4000 atoms Performance: 30.459 ns/day, 0.788 hours/ns, 352.539 timesteps/s 38.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4526 | 2.4526 | 2.4526 | 0.0 | 86.46 Neigh | 0.070612 | 0.070612 | 0.070612 | 0.0 | 2.49 Comm | 0.010863 | 0.010863 | 0.010863 | 0.0 | 0.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.2553 | 0.2553 | 0.2553 | 0.0 | 9.00 Other | | 0.04718 | | | 1.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1888 ave 1888 max 1888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10632 ave 10632 max 10632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10632 Ave neighs/atom = 2.658 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.080401856451, Press = 116.26088955282 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.201 | 5.201 | 5.201 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 267.96166 -7.7837186 0 130.72869 30.008291 4813365.6 20000 272.3458 -6.8477779 0 133.93085 25.761363 5670623.6 Loop time of 1.65996 on 1 procs for 1000 steps with 4000 atoms Performance: 52.049 ns/day, 0.461 hours/ns, 602.423 timesteps/s 63.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3284 | 1.3284 | 1.3284 | 0.0 | 80.03 Neigh | 0.11928 | 0.11928 | 0.11928 | 0.0 | 7.19 Comm | 0.010944 | 0.010944 | 0.010944 | 0.0 | 0.66 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.16683 | 0.16683 | 0.16683 | 0.0 | 10.05 Other | | 0.03449 | | | 2.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1771 ave 1771 max 1771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9098 ave 9098 max 9098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9098 Ave neighs/atom = 2.2745 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 273.098122641821, Press = 110.435237918128 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.217 | 5.217 | 5.217 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 272.3458 -6.8477779 0 133.93085 25.761363 5670623.6 21000 273.38267 -5.5849456 0 135.72965 22.563363 6673984.5 Loop time of 2.01295 on 1 procs for 1000 steps with 4000 atoms Performance: 42.922 ns/day, 0.559 hours/ns, 496.784 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 | 1.6227 | 1.6227 | 1.6227 | 0.0 | 80.61 Neigh | 0.06536 | 0.06536 | 0.06536 | 0.0 | 3.25 Comm | 0.026109 | 0.026109 | 0.026109 | 0.0 | 1.30 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.24688 | 0.24688 | 0.24688 | 0.0 | 12.26 Other | | 0.05186 | | | 2.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1665 ave 1665 max 1665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7765 ave 7765 max 7765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7765 Ave neighs/atom = 1.94125 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 273.092457936624, Press = 105.064233021931 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.25 | 5.25 | 5.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 273.38267 -5.5849456 0 135.72965 22.563363 6673984.5 22000 275.28132 -4.999086 0 137.29695 18.886114 7863459.2 Loop time of 2.05154 on 1 procs for 1000 steps with 4000 atoms Performance: 42.115 ns/day, 0.570 hours/ns, 487.440 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 | 1.6162 | 1.6162 | 1.6162 | 0.0 | 78.78 Neigh | 0.056068 | 0.056068 | 0.056068 | 0.0 | 2.73 Comm | 0.010064 | 0.010064 | 0.010064 | 0.0 | 0.49 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.28999 | 0.28999 | 0.28999 | 0.0 | 14.14 Other | | 0.07922 | | | 3.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6597 ave 6597 max 6597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6597 Ave neighs/atom = 1.64925 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 273.098862155165, Press = 100.125623235548 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.286 | 5.286 | 5.286 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 275.28132 -4.999086 0 137.29695 18.886114 7863459.2 23000 270.34459 -4.5200035 0 135.22417 15.611006 9257039.8 Loop time of 1.51118 on 1 procs for 1000 steps with 4000 atoms Performance: 57.174 ns/day, 0.420 hours/ns, 661.734 timesteps/s 54.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2033 | 1.2033 | 1.2033 | 0.0 | 79.63 Neigh | 0.042211 | 0.042211 | 0.042211 | 0.0 | 2.79 Comm | 0.009207 | 0.009207 | 0.009207 | 0.0 | 0.61 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24205 | 0.24205 | 0.24205 | 0.0 | 16.02 Other | | 0.01439 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1427 ave 1427 max 1427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5582 ave 5582 max 5582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5582 Ave neighs/atom = 1.3955 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 273.123138509768, Press = 95.5580851544897 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.327 | 5.327 | 5.327 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 270.34459 -4.5200035 0 135.22417 15.611006 9257039.8 24000 275.75284 -3.6042609 0 138.9355 13.75938 10895597 Loop time of 1.67733 on 1 procs for 1000 steps with 4000 atoms Performance: 51.510 ns/day, 0.466 hours/ns, 596.185 timesteps/s 44.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2826 | 1.2826 | 1.2826 | 0.0 | 76.46 Neigh | 0.075148 | 0.075148 | 0.075148 | 0.0 | 4.48 Comm | 0.0086408 | 0.0086408 | 0.0086408 | 0.0 | 0.52 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.2977 | 0.2977 | 0.2977 | 0.0 | 17.75 Other | | 0.01326 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1384 ave 1384 max 1384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4807 Ave neighs/atom = 1.20175 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 273.10494522239, Press = 91.3354596509283 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 275.75284 -3.6042609 0 138.9355 13.75938 10895597 25000 270.82135 -3.1413499 0 136.84927 11.488353 12808057 Loop time of 1.56523 on 1 procs for 1000 steps with 4000 atoms Performance: 55.200 ns/day, 0.435 hours/ns, 638.885 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 | 1.1043 | 1.1043 | 1.1043 | 0.0 | 70.55 Neigh | 0.10446 | 0.10446 | 0.10446 | 0.0 | 6.67 Comm | 0.076235 | 0.076235 | 0.076235 | 0.0 | 4.87 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.25139 | 0.25139 | 0.25139 | 0.0 | 16.06 Other | | 0.02882 | | | 1.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1314 ave 1314 max 1314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4054 ave 4054 max 4054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4054 Ave neighs/atom = 1.0135 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 273.097178728153, Press = 87.4161642603938 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.419 | 5.419 | 5.419 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 270.82135 -3.1413499 0 136.84927 11.488353 12808057 26000 270.33356 -2.8541877 0 136.88429 9.7854061 15060321 Loop time of 1.41772 on 1 procs for 1000 steps with 4000 atoms Performance: 60.943 ns/day, 0.394 hours/ns, 705.358 timesteps/s 45.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94936 | 0.94936 | 0.94936 | 0.0 | 66.96 Neigh | 0.13567 | 0.13567 | 0.13567 | 0.0 | 9.57 Comm | 0.0082355 | 0.0082355 | 0.0082355 | 0.0 | 0.58 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.31077 | 0.31077 | 0.31077 | 0.0 | 21.92 Other | | 0.01364 | | | 0.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1221 ave 1221 max 1221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3471 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3471 Ave neighs/atom = 0.86775 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 273.118856340398, Press = 83.7826250753051 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.472 | 5.472 | 5.472 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 270.33356 -2.8541877 0 136.88429 9.7854061 15060321 27000 274.24834 -2.1217122 0 139.64036 8.4879427 17702438 Loop time of 1.30244 on 1 procs for 1000 steps with 4000 atoms Performance: 66.337 ns/day, 0.362 hours/ns, 767.791 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 | 0.86797 | 0.86797 | 0.86797 | 0.0 | 66.64 Neigh | 0.10255 | 0.10255 | 0.10255 | 0.0 | 7.87 Comm | 0.0075505 | 0.0075505 | 0.0075505 | 0.0 | 0.58 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.28839 | 0.28839 | 0.28839 | 0.0 | 22.14 Other | | 0.03595 | | | 2.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1163 ave 1163 max 1163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2963 ave 2963 max 2963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2963 Ave neighs/atom = 0.74075 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 273.107548193258, Press = 80.4062107887274 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.56 | 5.56 | 5.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 274.24834 -2.1217122 0 139.64036 8.4879427 17702438 28000 270.79361 -1.8748189 0 138.10146 7.121777 20804209 Loop time of 1.36269 on 1 procs for 1000 steps with 4000 atoms Performance: 63.404 ns/day, 0.379 hours/ns, 733.840 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 | 0.94477 | 0.94477 | 0.94477 | 0.0 | 69.33 Neigh | 0.12688 | 0.12688 | 0.12688 | 0.0 | 9.31 Comm | 0.0072641 | 0.0072641 | 0.0072641 | 0.0 | 0.53 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.25083 | 0.25083 | 0.25083 | 0.0 | 18.41 Other | | 0.03292 | | | 2.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1100 ave 1100 max 1100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2468 ave 2468 max 2468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2468 Ave neighs/atom = 0.617 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 273.116003444859, Press = 77.2630344382339 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.624 | 5.624 | 5.624 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 270.79361 -1.8748189 0 138.10146 7.121777 20804209 29000 273.68061 -1.5025852 0 139.96602 6.1735184 24428242 Loop time of 1.38546 on 1 procs for 1000 steps with 4000 atoms Performance: 62.362 ns/day, 0.385 hours/ns, 721.782 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 | 0.94957 | 0.94957 | 0.94957 | 0.0 | 68.54 Neigh | 0.10748 | 0.10748 | 0.10748 | 0.0 | 7.76 Comm | 0.0072303 | 0.0072303 | 0.0072303 | 0.0 | 0.52 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.30868 | 0.30868 | 0.30868 | 0.0 | 22.28 Other | | 0.01248 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1058 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2155 ave 2155 max 2155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2155 Ave neighs/atom = 0.53875 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 273.081322661396, Press = 74.3317206922337 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.73 | 5.73 | 5.73 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 273.68061 -1.5025852 0 139.96602 6.1735184 24428242 30000 271.47599 -1.2149047 0 139.11411 5.2464486 28690836 Loop time of 1.06075 on 1 procs for 1000 steps with 4000 atoms Performance: 81.452 ns/day, 0.295 hours/ns, 942.729 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 | 0.63589 | 0.63589 | 0.63589 | 0.0 | 59.95 Neigh | 0.13702 | 0.13702 | 0.13702 | 0.0 | 12.92 Comm | 0.0068066 | 0.0068066 | 0.0068066 | 0.0 | 0.64 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.22564 | 0.22564 | 0.22564 | 0.0 | 21.27 Other | | 0.05537 | | | 5.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 995 ave 995 max 995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1749 ave 1749 max 1749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1749 Ave neighs/atom = 0.43725 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 273.083577729563, Press = 71.5960377964639 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.847 | 5.847 | 5.847 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 271.47599 -1.2149047 0 139.11411 5.2464486 28690836 31000 276.82839 -0.97788283 0 142.11785 4.5517733 33686168 Loop time of 1.03553 on 1 procs for 1000 steps with 4000 atoms Performance: 83.436 ns/day, 0.288 hours/ns, 965.690 timesteps/s 43.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66701 | 0.66701 | 0.66701 | 0.0 | 64.41 Neigh | 0.10201 | 0.10201 | 0.10201 | 0.0 | 9.85 Comm | 0.019314 | 0.019314 | 0.019314 | 0.0 | 1.87 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22135 | 0.22135 | 0.22135 | 0.0 | 21.38 Other | | 0.02581 | | | 2.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 922 ave 922 max 922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1433 ave 1433 max 1433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1433 Ave neighs/atom = 0.35825 Neighbor list builds = 33 Dangerous builds = 0 flag: Temp = 273.069890359559, Press = 69.0380052702346 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.071 | 6.071 | 6.071 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 276.82839 -0.97788283 0 142.11785 4.5517733 33686168 32000 272.00707 -0.99532869 0 139.60821 3.7781809 39548366 Loop time of 1.15063 on 1 procs for 1000 steps with 4000 atoms Performance: 75.089 ns/day, 0.320 hours/ns, 869.087 timesteps/s 38.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54605 | 0.54605 | 0.54605 | 0.0 | 47.46 Neigh | 0.13314 | 0.13314 | 0.13314 | 0.0 | 11.57 Comm | 0.0064802 | 0.0064802 | 0.0064802 | 0.0 | 0.56 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.43824 | 0.43824 | 0.43824 | 0.0 | 38.09 Other | | 0.02671 | | | 2.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 861 ave 861 max 861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1209 ave 1209 max 1209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209 Ave neighs/atom = 0.30225 Neighbor list builds = 35 Dangerous builds = 0 flag: Temp = 273.075823063242, Press = 66.6425479680307 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.12 | 6.12 | 6.12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 272.00707 -0.99532869 0 139.60821 3.7781809 39548366 33000 272.52536 -0.73106258 0 140.14038 3.2371371 46375006 Loop time of 0.886918 on 1 procs for 1000 steps with 4000 atoms Performance: 97.416 ns/day, 0.246 hours/ns, 1127.500 timesteps/s 43.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47028 | 0.47028 | 0.47028 | 0.0 | 53.02 Neigh | 0.098813 | 0.098813 | 0.098813 | 0.0 | 11.14 Comm | 0.016076 | 0.016076 | 0.016076 | 0.0 | 1.81 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.29254 | 0.29254 | 0.29254 | 0.0 | 32.98 Other | | 0.00919 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 836 ave 836 max 836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1067 ave 1067 max 1067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1067 Ave neighs/atom = 0.26675 Neighbor list builds = 37 Dangerous builds = 0 flag: Temp = 273.025572554377, Press = 64.3951744435027 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 272.52536 -0.73106258 0 140.14038 3.2371371 46375006 34000 273.67483 -0.82525903 0 140.64036 2.7632139 54409933 Loop time of 0.841413 on 1 procs for 1000 steps with 4000 atoms Performance: 102.684 ns/day, 0.234 hours/ns, 1188.477 timesteps/s 46.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46751 | 0.46751 | 0.46751 | 0.0 | 55.56 Neigh | 0.11391 | 0.11391 | 0.11391 | 0.0 | 13.54 Comm | 0.0054169 | 0.0054169 | 0.0054169 | 0.0 | 0.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24504 | 0.24504 | 0.24504 | 0.0 | 29.12 Other | | 0.009513 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 791 ave 791 max 791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 976 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976 Ave neighs/atom = 0.244 Neighbor list builds = 37 Dangerous builds = 0 flag: Temp = 273.015738942556, Press = 62.2852476457902 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.507 | 6.507 | 6.507 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 273.67483 -0.82525903 0 140.64036 2.7632139 54409933 35000 275.58345 -0.51555679 0 141.93665 2.3944991 63813191 Loop time of 0.835009 on 1 procs for 1000 steps with 4000 atoms Performance: 103.472 ns/day, 0.232 hours/ns, 1197.592 timesteps/s 47.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49887 | 0.49887 | 0.49887 | 0.0 | 59.74 Neigh | 0.11065 | 0.11065 | 0.11065 | 0.0 | 13.25 Comm | 0.012517 | 0.012517 | 0.012517 | 0.0 | 1.50 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.2034 | 0.2034 | 0.2034 | 0.0 | 24.36 Other | | 0.009547 | | | 1.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 735 ave 735 max 735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 838 ave 838 max 838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 838 Ave neighs/atom = 0.2095 Neighbor list builds = 39 Dangerous builds = 0 flag: Temp = 273.022497346351, Press = 60.3009094158381 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.765 | 6.765 | 6.765 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 275.58345 -0.51555679 0 141.93665 2.3944991 63813191 36000 270.0123 -0.51439497 0 139.05802 1.9845738 74827632 Loop time of 1.05009 on 1 procs for 1000 steps with 4000 atoms Performance: 82.279 ns/day, 0.292 hours/ns, 952.298 timesteps/s 37.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57099 | 0.57099 | 0.57099 | 0.0 | 54.38 Neigh | 0.14567 | 0.14567 | 0.14567 | 0.0 | 13.87 Comm | 0.022065 | 0.022065 | 0.022065 | 0.0 | 2.10 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.30035 | 0.30035 | 0.30035 | 0.0 | 28.60 Other | | 0.011 | | | 1.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 675 ave 675 max 675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 694 ave 694 max 694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694 Ave neighs/atom = 0.1735 Neighbor list builds = 40 Dangerous builds = 0 flag: Temp = 273.043974523337, Press = 58.432040574968 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.051 | 7.051 | 7.051 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 270.0123 -0.51439497 0 139.05802 1.9845738 74827632 37000 277.58941 -0.47398042 0 143.01513 1.7378179 87696422 Loop time of 1.24172 on 1 procs for 1000 steps with 4000 atoms Performance: 69.581 ns/day, 0.345 hours/ns, 805.332 timesteps/s 32.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52744 | 0.52744 | 0.52744 | 0.0 | 42.48 Neigh | 0.1557 | 0.1557 | 0.1557 | 0.0 | 12.54 Comm | 0.037745 | 0.037745 | 0.037745 | 0.0 | 3.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.44239 | 0.44239 | 0.44239 | 0.0 | 35.63 Other | | 0.07843 | | | 6.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 635 ave 635 max 635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 605 ave 605 max 605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605 Ave neighs/atom = 0.15125 Neighbor list builds = 43 Dangerous builds = 0 flag: Temp = 273.04322034609, Press = 56.6696399832626 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.366 | 7.366 | 7.366 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 277.58941 -0.47398042 0 143.01513 1.7378179 87696422 38000 271.91647 -0.29628581 0 140.26042 1.4689068 1.0271498e+08 Loop time of 1.33082 on 1 procs for 1000 steps with 4000 atoms Performance: 64.922 ns/day, 0.370 hours/ns, 751.417 timesteps/s 32.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58351 | 0.58351 | 0.58351 | 0.0 | 43.85 Neigh | 0.35399 | 0.35399 | 0.35399 | 0.0 | 26.60 Comm | 0.023489 | 0.023489 | 0.023489 | 0.0 | 1.77 Output | 0.018117 | 0.018117 | 0.018117 | 0.0 | 1.36 Modify | 0.28226 | 0.28226 | 0.28226 | 0.0 | 21.21 Other | | 0.06944 | | | 5.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 611 ave 611 max 611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 504 ave 504 max 504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 504 Ave neighs/atom = 0.126 Neighbor list builds = 44 Dangerous builds = 0 flag: Temp = 273.020779760598, Press = 55.0052932076572 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.713 | 7.713 | 7.713 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 271.91647 -0.29628581 0 140.26042 1.4689068 1.0271498e+08 39000 270.67083 -0.34951442 0 139.5633 1.2409693 1.203661e+08 Loop time of 0.645166 on 1 procs for 1000 steps with 4000 atoms Performance: 133.919 ns/day, 0.179 hours/ns, 1549.989 timesteps/s 63.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31726 | 0.31726 | 0.31726 | 0.0 | 49.18 Neigh | 0.17811 | 0.17811 | 0.17811 | 0.0 | 27.61 Comm | 0.0053484 | 0.0053484 | 0.0053484 | 0.0 | 0.83 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11808 | 0.11808 | 0.11808 | 0.0 | 18.30 Other | | 0.02634 | | | 4.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 565 ave 565 max 565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431 ave 431 max 431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431 Ave neighs/atom = 0.10775 Neighbor list builds = 46 Dangerous builds = 0 flag: Temp = 273.036213593799, Press = 53.4320731574508 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.092 | 8.092 | 8.092 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 270.67083 -0.34951442 0 139.5633 1.2409693 1.203661e+08 40000 275.06998 -0.23956452 0 141.94722 1.075872 1.4097664e+08 Loop time of 1.11171 on 1 procs for 1000 steps with 4000 atoms Performance: 77.718 ns/day, 0.309 hours/ns, 899.517 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 | 0.32002 | 0.32002 | 0.32002 | 0.0 | 28.79 Neigh | 0.30016 | 0.30016 | 0.30016 | 0.0 | 27.00 Comm | 0.017886 | 0.017886 | 0.017886 | 0.0 | 1.61 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.41771 | 0.41771 | 0.41771 | 0.0 | 37.57 Other | | 0.05591 | | | 5.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 546 ave 546 max 546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341 ave 341 max 341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341 Ave neighs/atom = 0.08525 Neighbor list builds = 48 Dangerous builds = 0 flag: Temp = 273.041476728833, Press = 51.9428046554518 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.614 | 8.614 | 8.614 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 275.06998 -0.23956452 0 141.94722 1.075872 1.4097664e+08 41000 273.65137 -0.25349298 0 141.2 0.91279214 1.6501795e+08 Loop time of 0.941288 on 1 procs for 1000 steps with 4000 atoms Performance: 91.789 ns/day, 0.261 hours/ns, 1062.374 timesteps/s 41.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41652 | 0.41652 | 0.41652 | 0.0 | 44.25 Neigh | 0.24776 | 0.24776 | 0.24776 | 0.0 | 26.32 Comm | 0.0051651 | 0.0051651 | 0.0051651 | 0.0 | 0.55 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.26173 | 0.26173 | 0.26173 | 0.0 | 27.81 Other | | 0.01008 | | | 1.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 531 ave 531 max 531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 298 ave 298 max 298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298 Ave neighs/atom = 0.0745 Neighbor list builds = 50 Dangerous builds = 0 flag: Temp = 273.022516179687, Press = 50.5312400344711 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.192 | 9.192 | 9.192 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 273.65137 -0.25349298 0 141.2 0.91279214 1.6501795e+08 42000 276.22609 -0.18459723 0 142.59979 0.78732421 1.9316178e+08 Loop time of 1.18598 on 1 procs for 1000 steps with 4000 atoms Performance: 72.851 ns/day, 0.329 hours/ns, 843.182 timesteps/s 34.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breation | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55431 | 0.55431 | 0.55431 | 0.0 | 43.22 Neigh | 0.34763 | 0.34763 | 0.34763 | 0.0 | 27.11 Comm | 0.0053811 | 0.0053811 | 0.0053811 | 0.0 | 0.42 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.36534 | 0.36534 | 0.36534 | 0.0 | 28.49 Other | | 0.009725 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 495 ave 495 max 495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230 Ave neighs/atom = 0.0575 Neighbor list builds = 54 Dangerous builds = 0 flag: Temp = 332.845267669865, Press = 58.6492312252027 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.38 | 10.38 | 10.38 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 333.74418 -0.19027845 0 172.32587 0.87826611 2.0989282e+08 43000 333.84885 -0.19642794 0 172.37382 0.74989772 2.4531648e+08 Loop time of 1.46445 on 1 procs for 1000 steps with 4000 atoms Performance: 58.998 ns/day, 0.407 hours/ns, 682.848 timesteps/s 32.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46183 | 0.46183 | 0.46183 | 0.0 | 31.54 Neigh | 0.62333 | 0.62333 | 0.62333 | 0.0 | 42.56 Comm | 0.045565 | 0.045565 | 0.045565 | 0.0 | 3.11 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29944 | 0.29944 | 0.29944 | 0.0 | 20.45 Other | | 0.03426 | | | 2.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208 ave 208 max 208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208 Ave neighs/atom = 0.052 Neighbor list builds = 57 Dangerous builds = 0 flag: Temp = 332.818235321917, Press = 57.1310628478161 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.13 | 11.13 | 11.13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 333.84885 -0.19642794 0 172.37382 0.74989772 2.4531648e+08 44000 336.88475 -0.20585743 0 173.93368 0.64816161 2.8675394e+08 Loop time of 1.56549 on 1 procs for 1000 steps with 4000 atoms Performance: 55.191 ns/day, 0.435 hours/ns, 638.779 timesteps/s 33.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40844 | 0.40844 | 0.40844 | 0.0 | 26.09 Neigh | 0.68708 | 0.68708 | 0.68708 | 0.0 | 43.89 Comm | 0.053616 | 0.053616 | 0.053616 | 0.0 | 3.42 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.40583 | 0.40583 | 0.40583 | 0.0 | 25.92 Other | | 0.0105 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 434 ave 434 max 434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171 ave 171 max 171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171 Ave neighs/atom = 0.04275 Neighbor list builds = 60 Dangerous builds = 0 flag: Temp = 332.820445511738, Press = 55.6876449902692 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.12 | 12.12 | 12.12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 336.88475 -0.20585743 0 173.93368 0.64816161 2.8675394e+08 45000 328.76705 -0.10904734 0 169.83436 0.54083392 3.3520291e+08 Loop time of 1.16582 on 1 procs for 1000 steps with 4000 atoms Performance: 74.111 ns/day, 0.324 hours/ns, 857.766 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 | 0.40255 | 0.40255 | 0.40255 | 0.0 | 34.53 Neigh | 0.5338 | 0.5338 | 0.5338 | 0.0 | 45.79 Comm | 0.0055377 | 0.0055377 | 0.0055377 | 0.0 | 0.48 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.21277 | 0.21277 | 0.21277 | 0.0 | 18.25 Other | | 0.0111 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 424 ave 424 max 424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141 ave 141 max 141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141 Ave neighs/atom = 0.03525 Neighbor list builds = 63 Dangerous builds = 0 flag: Temp = 332.840023643662, Press = 54.3137489887482 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.6 | 13.6 | 13.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 328.76705 -0.10904734 0 169.83436 0.54083392 3.3520291e+08 46000 334.36547 -0.071578255 0 172.76572 0.47210852 3.9166752e+08 Loop time of 1.35899 on 1 procs for 1000 steps with 4000 atoms Performance: 63.577 ns/day, 0.377 hours/ns, 735.842 timesteps/s 42.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35221 | 0.35221 | 0.35221 | 0.0 | 25.92 Neigh | 0.59884 | 0.59884 | 0.59884 | 0.0 | 44.07 Comm | 0.0057027 | 0.0057027 | 0.0057027 | 0.0 | 0.42 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.37132 | 0.37132 | 0.37132 | 0.0 | 27.32 Other | | 0.03089 | | | 2.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 391 ave 391 max 391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129 ave 129 max 129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129 Ave neighs/atom = 0.03225 Neighbor list builds = 66 Dangerous builds = 0 flag: Temp = 332.853676143304, Press = 53.0046109331865 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.62 | 14.62 | 14.62 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 334.36547 -0.071578255 0 172.76572 0.47210852 3.9166752e+08 47000 327.31163 -0.071706119 0 169.11938 0.39551317 4.5741021e+08 Loop time of 1.70316 on 1 procs for 1000 steps with 4000 atoms Performance: 50.729 ns/day, 0.473 hours/ns, 587.146 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 | 0.45476 | 0.45476 | 0.45476 | 0.0 | 26.70 Neigh | 0.91635 | 0.91635 | 0.91635 | 0.0 | 53.80 Comm | 0.010824 | 0.010824 | 0.010824 | 0.0 | 0.64 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.28462 | 0.28462 | 0.28462 | 0.0 | 16.71 Other | | 0.03654 | | | 2.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101 ave 101 max 101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101 Ave neighs/atom = 0.02525 Neighbor list builds = 67 Dangerous builds = 0 flag: Temp = 332.83956233841, Press = 51.7558882200201 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.41 | 16.41 | 16.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 327.31163 -0.071706119 0 169.11938 0.39551317 4.5741021e+08 48000 326.88161 -0.067969731 0 168.90084 0.33784788 5.3415422e+08 Loop time of 1.9691 on 1 procs for 1000 steps with 4000 atoms Performance: 43.878 ns/day, 0.547 hours/ns, 507.847 timesteps/s 32.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49918 | 0.49918 | 0.49918 | 0.0 | 25.35 Neigh | 1.0734 | 1.0734 | 1.0734 | 0.0 | 54.51 Comm | 0.0053556 | 0.0053556 | 0.0053556 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37434 | 0.37434 | 0.37434 | 0.0 | 19.01 Other | | 0.01677 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 346 ave 346 max 346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85 ave 85 max 85 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85 Ave neighs/atom = 0.02125 Neighbor list builds = 71 Dangerous builds = 0 flag: Temp = 332.835633077071, Press = 50.5636821870032 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.9 | 17.9 | 17.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 326.88161 -0.067969731 0 168.90084 0.33784788 5.3415422e+08 49000 334.3438 -0.077503961 0 172.74859 0.29586569 6.2335626e+08 Loop time of 1.89982 on 1 procs for 1000 steps with 4000 atoms Performance: 45.478 ns/day, 0.528 hours/ns, 526.365 timesteps/s 38.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42381 | 0.42381 | 0.42381 | 0.0 | 22.31 Neigh | 1.2307 | 1.2307 | 1.2307 | 0.0 | 64.78 Comm | 0.0053773 | 0.0053773 | 0.0053773 | 0.0 | 0.28 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23003 | 0.23003 | 0.23003 | 0.0 | 12.11 Other | | 0.009848 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63 ave 63 max 63 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63 Ave neighs/atom = 0.01575 Neighbor list builds = 72 Dangerous builds = 0 flag: Temp = 332.806513515555, Press = 49.4243097191629 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.07 | 20.07 | 20.07 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 334.3438 -0.077503961 0 172.74859 0.29586569 6.2335626e+08 50000 333.72482 -0.064260335 0 172.44188 0.25298699 7.2765358e+08 Loop time of 2.12699 on 1 procs for 1000 steps with 4000 atoms Performance: 40.621 ns/day, 0.591 hours/ns, 470.147 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 | 0.45589 | 0.45589 | 0.45589 | 0.0 | 21.43 Neigh | 1.454 | 1.454 | 1.454 | 0.0 | 68.36 Comm | 0.0057423 | 0.0057423 | 0.0057423 | 0.0 | 0.27 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.20089 | 0.20089 | 0.20089 | 0.0 | 9.44 Other | | 0.01041 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 307 ave 307 max 307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 0.016 Neighbor list builds = 76 Dangerous builds = 0 flag: Temp = 332.801758739779, Press = 48.3344728271683 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.47 | 22.47 | 22.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 333.72482 -0.064260335 0 172.44188 0.25298699 7.2765358e+08 51000 338.94544 -0.061793305 0 175.14294 0.22030145 8.4941952e+08 Loop time of 2.07552 on 1 procs for 1000 steps with 4000 atoms Performance: 41.628 ns/day, 0.577 hours/ns, 481.806 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 | 0.33029 | 0.33029 | 0.33029 | 0.0 | 15.91 Neigh | 1.4532 | 1.4532 | 1.4532 | 0.0 | 70.02 Comm | 0.0054271 | 0.0054271 | 0.0054271 | 0.0 | 0.26 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.25814 | 0.25814 | 0.25814 | 0.0 | 12.44 Other | | 0.02843 | | | 1.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69 ave 69 max 69 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69 Ave neighs/atom = 0.01725 Neighbor list builds = 81 Dangerous builds = 0 flag: Temp = 332.817590424665, Press = 47.2910859648667 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.12 | 25.12 | 25.12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 338.94544 -0.061793305 0 175.14294 0.22030145 8.4941952e+08 52000 333.21917 -0.033664901 0 172.21109 0.18549899 9.9127056e+08 Loop time of 2.26216 on 1 procs for 1000 steps with 4000 atoms Performance: 38.194 ns/day, 0.628 hours/ns, 442.056 timesteps/s 41.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28268 | 0.28268 | 0.28268 | 0.0 | 12.50 Neigh | 1.6715 | 1.6715 | 1.6715 | 0.0 | 73.89 Comm | 0.0053163 | 0.0053163 | 0.0053163 | 0.0 | 0.24 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.29355 | 0.29355 | 0.29355 | 0.0 | 12.98 Other | | 0.009056 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 275 ave 275 max 275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56 ave 56 max 56 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56 Ave neighs/atom = 0.014 Neighbor list builds = 83 Dangerous builds = 0 flag: Temp = 332.81761971217, Press = 46.2912848522453 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 28.79 | 28.79 | 28.79 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 333.21917 -0.033664901 0 172.21109 0.18549899 9.9127056e+08 53000 344.86827 -0.018576523 0 178.24773 0.16458054 1.1565983e+09 Loop time of 2.63024 on 1 procs for 1000 steps with 4000 atoms Performance: 32.849 ns/day, 0.731 hours/ns, 380.193 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 | 0.37336 | 0.37336 | 0.37336 | 0.0 | 14.19 Neigh | 1.8836 | 1.8836 | 1.8836 | 0.0 | 71.61 Comm | 0.0053127 | 0.0053127 | 0.0053127 | 0.0 | 0.20 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35973 | 0.35973 | 0.35973 | 0.0 | 13.68 Other | | 0.008201 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 251 ave 251 max 251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36 Ave neighs/atom = 0.009 Neighbor list builds = 90 Dangerous builds = 0 flag: Temp = 332.831314720134, Press = 45.3324638983979 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 32.02 | 32.02 | 32.02 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 344.86827 -0.018576523 0 178.24773 0.16458054 1.1565983e+09 54000 320.34969 -0.02784306 0 165.56454 0.13099656 1.3496697e+09 Loop time of 2.85807 on 1 procs for 1000 steps with 4000 atoms Performance: 30.230 ns/day, 0.794 hours/ns, 349.886 timesteps/s 36.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53377 | 0.53377 | 0.53377 | 0.0 | 18.68 Neigh | 2.1002 | 2.1002 | 2.1002 | 0.0 | 73.48 Comm | 0.0051417 | 0.0051417 | 0.0051417 | 0.0 | 0.18 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18331 | 0.18331 | 0.18331 | 0.0 | 6.41 Other | | 0.03565 | | | 1.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 254 ave 254 max 254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33 ave 33 max 33 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33 Ave neighs/atom = 0.00825 Neighbor list builds = 92 Dangerous builds = 17 flag: Temp = 332.846141440564, Press = 44.4121996937748 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 37.41 | 37.41 | 37.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 320.34969 -0.02784306 0 165.56454 0.13099656 1.3496697e+09 55000 330.32454 -0.033639377 0 170.71485 0.11594102 1.5730475e+09 Loop time of 3.01225 on 1 procs for 1000 steps with 4000 atoms Performance: 28.683 ns/day, 0.837 hours/ns, 331.978 timesteps/s 40.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22867 | 0.22867 | 0.22867 | 0.0 | 7.59 Neigh | 2.5026 | 2.5026 | 2.5026 | 0.0 | 83.08 Comm | 0.021265 | 0.021265 | 0.021265 | 0.0 | 0.71 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.25266 | 0.25266 | 0.25266 | 0.0 | 8.39 Other | | 0.007077 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 245 ave 245 max 245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35 ave 35 max 35 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35 Ave neighs/atom = 0.00875 Neighbor list builds = 98 Dangerous builds = 84 flag: Temp = 332.815864704658, Press = 43.5282354317067 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 41.89 | 41.89 | 41.89 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 330.32454 -0.033639377 0 170.71485 0.11594102 1.5730475e+09 56000 334.3356 -0.018532767 0 172.80332 0.10073251 1.834561e+09 Loop time of 3.89249 on 1 procs for 1000 steps with 4000 atoms Performance: 22.197 ns/day, 1.081 hours/ns, 256.905 timesteps/s 37.6% CPU use with 1 MPI tasks x no OpenMP threads MPI tassk timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55694 | 0.55694 | 0.55694 | 0.0 | 12.17 Neigh | 3.5791 | 3.5791 | 3.5791 | 0.0 | 78.19 Comm | 0.088667 | 0.088667 | 0.088667 | 0.0 | 1.94 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.33705 | 0.33705 | 0.33705 | 0.0 | 7.36 Other | | 0.01566 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 255 ave 255 max 255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24 Ave neighs/atom = 0.006 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.981076036899, Press = 35.8013209510681 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.54 | 44.54 | 44.54 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 268.44844 -0.02775843 0 138.73628 0.086785298 1.7073972e+09 57000 269.95076 -0.015388311 0 139.52521 0.074849222 1.9910496e+09 Loop time of 4.45342 on 1 procs for 1000 steps with 4000 atoms Performance: 19.401 ns/day, 1.237 hours/ns, 224.547 timesteps/s 36.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52697 | 0.52697 | 0.52697 | 0.0 | 11.83 Neigh | 3.5724 | 3.5724 | 3.5724 | 0.0 | 80.22 Comm | 0.072755 | 0.072755 | 0.072755 | 0.0 | 1.63 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.27366 | 0.27366 | 0.27366 | 0.0 | 6.14 Other | | 0.007591 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 235 ave 235 max 235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25 ave 25 max 25 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25 Ave neighs/atom = 0.00625 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.959646637588, Press = 35.1157189838108 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.44 | 51.44 | 51.44 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 269.95076 -0.015388311 0 139.52521 0.074849222 1.9910496e+09 58000 272.94863 -0.005924274 0 141.08431 0.064877174 2.3225232e+09 Loop time of 5.40927 on 1 procs for 1000 steps with 4000 atoms Performance: 15.973 ns/day, 1.503 hours/ns, 184.868 timesteps/s 34.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36551 | 0.36551 | 0.36551 | 0.0 | 6.76 Neigh | 4.6697 | 4.6697 | 4.6697 | 0.0 | 86.33 Comm | 0.12604 | 0.12604 | 0.12604 | 0.0 | 2.33 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.24034 | 0.24034 | 0.24034 | 0.0 | 4.44 Other | | 0.007705 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 214 ave 214 max 214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23 ave 23 max 23 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23 Ave neighs/atom = 0.00575 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.963161519103, Press = 34.4557274543182 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 59.76 | 59.76 | 59.76 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 272.94863 -0.005924274 0 141.08431 0.064877174 2.3225232e+09 59000 273.43116 -0.011673997 0 141.32799 0.055732002 2.7082284e+09 Loop time of 5.58872 on 1 procs for 1000 steps with 4000 atoms Performance: 15.460 ns/day, 1.552 hours/ns, 178.932 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 | 0.45772 | 0.45772 | 0.45772 | 0.0 | 8.19 Neigh | 4.6939 | 4.6939 | 4.6939 | 0.0 | 83.99 Comm | 0.066988 | 0.066988 | 0.066988 | 0.0 | 1.20 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.34134 | 0.34134 | 0.34134 | 0.0 | 6.11 Other | | 0.02879 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 203 ave 203 max 203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18 Ave neighs/atom = 0.0045 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.953562844118, Press = 33.8199471864515 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 67.54 | 67.54 | 67.54 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 273.43116 -0.011673997 0 141.32799 0.055732002 2.7082284e+09 60000 276.77402 -0.023268371 0 143.04436 0.048417043 3.1580636e+09 Loop time of 6.65479 on 1 procs for 1000 steps with 4000 atoms Performance: 12.983 ns/day, 1.849 hours/ns, 150.268 timesteps/s 38.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28286 | 0.28286 | 0.28286 | 0.0 | 4.25 Neigh | 5.8525 | 5.8525 | 5.8525 | 0.0 | 87.94 Comm | 0.1241 | 0.1241 | 0.1241 | 0.0 | 1.86 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.34531 | 0.34531 | 0.34531 | 0.0 | 5.19 Other | | 0.04997 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18 Ave neighs/atom = 0.0045 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.956857681384, Press = 33.2070912985402 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 79.28 | 79.28 | 79.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 276.77402 -0.023268371 0 143.04436 0.048417043 3.1580636e+09 61000 266.62027 -0.017808965 0 137.80123 0.039973313 3.6814285e+09 Loop time of 7.2651 on 1 procs for 1000 steps with 4000 atoms Performance: 11.892 ns/day, 2.018 hours/ns, 137.644 timesteps/s 36.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39117 | 0.39117 | 0.39117 | 0.0 | 5.38 Neigh | 6.2581 | 6.2581 | 6.2581 | 0.0 | 86.14 Comm | 0.10147 | 0.10147 | 0.10147 | 0.0 | 1.40 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.46249 | 0.46249 | 0.46249 | 0.0 | 6.37 Other | | 0.05185 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15 ave 15 max 15 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15 Ave neighs/atom = 0.00375 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.949253066884, Pr= 38.8809853808146 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 97.1 | 97.1 | 97.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 336.57654 -0.024268571 0 173.95596 0.047065829 3.947803e+09 62000 333.75994 -0.0091250756 0 172.51516 0.04006429 4.5988105e+09 Loop time of 8.33457 on 1 procs for 1000 steps with 4000 atoms Performance: 10.366 ns/day, 2.315 hours/ns, 119.982 timesteps/s 34.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45975 | 0.45975 | 0.45975 | 0.0 | 5.52 Neigh | 7.3762 | 7.3762 | 7.3762 | 0.0 | 88.50 Comm | 0.16417 | 0.16417 | 0.16417 | 0.0 | 1.97 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.31734 | 0.31734 | 0.31734 | 0.0 | 3.81 Other | | 0.01705 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 151 ave 151 max 151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11 ave 11 max 11 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11 Ave neighs/atom = 0.00275 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.889894900604, Press = 38.200813262968 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 112.2 | 112.2 | 112.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 333.75994 -0.0091250756 0 172.51516 0.04006429 4.5988105e+09 63000 330.62167 -0.0035174407 0 170.89857 0.034074701 5.3567824e+09 Loop time of 9.97488 on 1 procs for 1000 steps with 4000 atoms Performance: 8.662 ns/day, 2.771 hours/ns, 100.252 timesteps/s 32.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36612 | 0.36612 | 0.36612 | 0.0 | 3.67 Neigh | 9.0869 | 9.0869 | 9.0869 | 0.0 | 91.10 Comm | 0.16623 | 0.16623 | 0.16623 | 0.0 | 1.67 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32773 | 0.32773 | 0.32773 | 0.0 | 3.29 Other | | 0.02782 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 152 ave 152 max 152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12 Ave neighs/atom = 0.003 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.895605371984, Press = 37.5439504985171 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 127.7 | 127.7 | 127.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 330.62167 -0.0035174407 0 170.89857 0.034074701 5.3567824e+09 64000 337.22325 -0.0033551432 0 174.31116 0.029843965 6.2383306e+09 Loop time of 10.4769 on 1 procs for 1000 steps with 4000 atoms Performance: 8.247 ns/day, 2.910 hours/ns, 95.448 timesteps/s 32.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43925 | 0.43925 | 0.43925 | 0.0 | 4.19 Neigh | 9.3883 | 9.3883 | 9.3883 | 0.0 | 89.61 Comm | 0.29595 | 0.29595 | 0.29595 | 0.0 | 2.82 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.34524 | 0.34524 | 0.34524 | 0.0 | 3.30 Other | | 0.00811 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 147 ave 147 max 147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9 Ave neighs/atom = 0.00225 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.903222835109, Press = 36.9092280417986 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 148.4 | 148.4 | 148.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 337.22325 -0.0033551432 0 174.31116 0.029843965 6.2383306e+09 65000 333.34075 -0.0071515108 0 172.30046 0.025336709 7.263259e+09 Loop time of 11.4665 on 1 procs for 1000 steps with 4000 atoms Performance: 7.535 ns/day, 3.185 hours/ns, 87.210 timesteps/s 34.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31648 | 0.31648 | 0.31648 | 0.0 | 2.76 Neigh | 10.622 | 10.622 | 10.622 | 0.0 | 92.63 Comm | 0.16508 | 0.16508 | 0.16508 | 0.0 | 1.44 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.34312 | 0.34312 | 0.34312 | 0.0 | 2.99 Other | | 0.01983 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 132 ave 132 max 132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6 Ave neighs/atom = 0.0015 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.899331439143, Press = 36.2955520305715 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 171.4 | 171.4 | 171.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 333.34075 -0.0071515108 0 172.30046 0.025336709 7.263259e+09 66000 330.11058 -0.0060449398 0 170.63185 0.021548218 8.4575383e+09 Loop time of 10.8755 on 1 procs for 1000 steps with 4000 atoms Performance: 7.944 ns/day, 3.021 hours/ns, 91.950 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 | 0.29784 | 0.29784 | 0.29784 | 0.0 | 2.74 Neigh | 9.9875 | 9.9875 | 9.9875 | 0.0 | 91.83 Comm | 0.30215 | 0.30215 | 0.30215 | 0.0 | 2.78 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.27975 | 0.27975 | 0.27975 | 0.0 | 2.57 Other | | 0.008291 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 127 ave 127 max 127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6 Ave neighs/atom = 0.0015 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.91070057159, Press = 35.7019016779137 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 196.7 | 196.7 | 196.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 330.11058 -0.0060449398 0 170.63185 0.021548218 8.4575383e+09 67000 336.06471 -0.0034748198 0 173.71218 0.018848481 9.843597e+09 Loop time of 13.5347 on 1 procs for 1000 steps with 4000 atoms Performance: 6.384 ns/day, 3.760 hours/ns, 73.884 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 | 0.34472 | 0.34472 | 0.34472 | 0.0 | 2.55 Neigh | 12.55 | 12.55 | 12.55 | 0.0 | 92.73 Comm | 0.25591 | 0.25591 | 0.25591 | 0.0 | 1.89 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.35968 | 0.35968 | 0.35968 | 0.0 | 2.66 Other | | 0.02384 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 117 ave 117 max 117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5 ave 5 max 5 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5 Ave neighs/atom = 0.00125 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.910752758329, Press = 35.1273163806073 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 226.1 | 226.1 | 226.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 336.06471 -0.0034748198 0 173.71218 0.018848481 9.843597e+09 68000 329.84916 -0.010243176 0 170.49252 0.015894985 1.1456576e+10 Loop time of 14.1694 on 1 procs for 1000 steps with 4000 atoms Performance: 6.098 ns/day, 3.936 hours/ns, 70.575 timesteps/s 39.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32978 | 0.32978 | 0.32978 | 0.0 | 2.33 Neigh | 13.361 | 13.361 | 13.361 | 0.0 | 94.30 Comm | 0.25446 | 0.25446 | 0.25446 | 0.0 | 1.80 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21669 | 0.21669 | 0.21669 | 0.0 | 1.53 Other | | 0.00726 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 115 ave 115 max 115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5 ave 5 max 5 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5 Ave neighs/atom = 0.00125 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.910091214514, Press = 34.5708979831435 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 264.1 | 264.1 | 264.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 329.84916 -0.010243176 0 170.49252 0.015894985 1.1456576e+10 69000 330.95887 -0.0012477922 0 171.07514 0.013704906 1.3332801e+10 Loop time of 18.5835 on 1 procs for 1000 steps with 4000 atoms Performance: 4.649 ns/day, 5.162 hours/ns, 53.811 timesteps/s 37.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39545 | 0.39545 | 0.39545 | 0.0 | 2.13 Neigh | 17.509 | 17.509 | 17.509 | 0.0 | 94.22 Comm | 0.39702 | 0.39702 | 0.39702 | 0.0 | 2.14 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.257 | 0.257 | 0.257 | 0.0 | 1.38 Other | | 0.0253 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 117 ave 117 max 117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5 ave 5 max 5 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5 Ave neighs/atom = 0.00125 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.916964173201, Press = 34.0318028710012 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 306.2 | 306.2 | 306.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 330.95887 -0.0012477922 0 171.07514 0.013704906 1.3332801e+10 70000 334.05043 -0.0092571178 0 172.66519 0.011890484 1.5510004e+10 Loop time of 19.2508 on 1 procs for 1000 steps with 4000 atoms Performance: 4.488 ns/day, 5.347 hours/ns, 51.946 timesteps/s 41.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44843 | 0.44843 | 0.44843 | 0.0 | 2.33 Neigh | 17.983 | 17.983 | 17.983 | 0.0 | 93.41 Comm | 0.46205 | 0.46205 | 0.46205 | 0.0 | 2.40 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.34925 | 0.34925 | 0.34925 | 0.0 | 1.81 Other | | 0.008467 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6 Ave neighs/atom = 0.0015 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.91016767425, Press = 33.5092371120962 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 355 | 355 | 355 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 334.05043 -0.0092571178 0 172.66519 0.011890484 1.5510004e+10 71000 343.87613 -0.0062225306 0 177.74724 0.010516271 1.8052256e+10 Loop time of 21.9419 on 1 procs for 1000 steps with 4000 atoms Performance: 3.938 ns/day, 6.095 hours/ns, 45.575 timesteps/s 40.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27142 | 0.27142 | 0.27142 | 0.0 | 1.24 Neigh | 20.932 | 20.932 | 20.932 | 0.0 | 95.40 Comm | 0.37125 | 0.37125 | 0.37125 | 0.0 | 1.69 Output | 0.010989 | 0.010989 | 0.010989 | 0.0 | 0.05 Modify | 0.31838 | 0.31838 | 0.31838 | 0.0 | 1.45 Other | | 0.03768 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 102 ave 102 max 102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7 ave 7 max 7 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7 Ave neighs/atom = 0.00175 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.938947224059, Press = 33.0024567247875 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 408.7 | 408.7 | 408.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 343.87613 -0.0062225306 0 177.74724 0.010516271 1.8052256e+10 72000 322.27965 -0.0037051499 0 166.58629 0.0084726258 2.100004e+10 Loop time of 24.0396 on 1 procs for 1000 steps with 4000 atoms Performance: 3.594 ns/day, 6.678 hours/ns, 41.598 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 | 0.38224 | 0.38224 | 0.38224 | 0.0 | 1.59 Neigh | 22.878 | 22.878 | 22.878 | 0.0 | 95.17 Comm | 0.58826 | 0.58826 | 0.58826 | 0.0 | 2.45 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.18375 | 0.18375 | 0.18375 | 0.0 | 0.76 Other | | 0.007772 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 103 ave 103 max 103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7 ave 7 max 7 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7 Ave neighs/atom = 0.00175 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.937817904359, Press = 32.5107575886987 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 479 | 479 | 479 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 322.27965 -0.0037051499 0 166.58629 0.0084726258 2.100004e+10 73000 333.01317 -7.5615075e-05 0 172.1382 0.0075317028 2.4411881e+10 Loop time of 30.049 on 1 procs for 1000 steps with 4000 atoms Performance: 2.875 ns/day, 8.347 hours/ns, 33.279 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 | 0.3826 | 0.3826 | 0.3826 | 0.0 | 1.27 Neigh | 28.721 | 28.721 | 28.721 | 0.0 | 95.58 Comm | 0.64448 | 0.64448 | 0.64448 | 0.0 | 2.14 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.28062 | 0.28062 | 0.28062 | 0.0 | 0.93 Other | | 0.02054 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 99 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6 Ave neighs/atom = 0.0015 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.923110138419, Press = 32.03347919289 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 553.9 | 553.9 | 553.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 333.01317 -7.5615075e-05 0 172.1382 0.0075317028 2.4411881e+10 74000 332.11891 -0.0011949792 0 171.67483 0.0064588328 2.8389932e+10 Loop time of 33.3818 on 1 procs for 1000 steps with 4000 atoms Performance: 2.588 ns/day, 9.273 hours/ns, 29.956 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 | 0.30224 | 0.30224 | 0.30224 | 0.0 | 0.91 Neigh | 31.882 | 31.882 | 31.882 | 0.0 | 95.51 Comm | 0.90361 | 0.90361 | 0.90361 | 0.0 | 2.71 Output | 0.012457 | 0.012457 | 0.012457 | 0.0 | 0.04 Modify | 0.20537 | 0.20537 | 0.20537 | 0.0 | 0.62 Other | | 0.0765 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 93 ave 93 max 93 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.9247091353, Press = 31.5699988651749 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 643.2 | 643.2 | 643.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 332.11891 -0.0011949792 0 171.67483 0.0064588328 2.8389932e+10 75000 334.99845 -0.0088548416 0 173.15564 0.0056053425 3.3003201e+10 Loop time of 35.3745 on 1 procs for 1000 steps with 4000 atoms Performance: 2.442 ns/day, 9.826 hours/ns, 28.269 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 | 0.36249 | 0.36249 | 0.36249 | 0.0 | 1.02 Neigh | 33.682 | 33.682 | 33.682 | 0.0 | 95.22 Comm | 0.98472 | 0.98472 | 0.98472 | 0.0 | 2.78 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.32148 | 0.32148 | 0.32148 | 0.0 | 0.91 Other | | 0.02356 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 87 ave 87 max 87 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.91482371168, Press = 31.1197277940698 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 741.6 | 741.6 | 741.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 334.99845 -0.0088548416 0 173.15564 0.0056053425 3.3003201e+10 76000 330.81782 -0.00045852095 0 171.00302 0.0047594802 3.8376051e+10 Loop time of 41.7127 on 1 procs for 1000 steps with 4000 atoms Performance: 2.071 ns/day, 11.587 hours/ns, 23.974 timesteps/s 40.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.238 | 0.238 | 0.238 | 0.0 | 0.57 Neigh | 40.287 | 40.287 | 40.287 | 0.0 | 96.58 Comm | 0.89941 | 0.89941 | 0.89941 | 0.0 | 2.16 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.28027 | 0.28027 | 0.28027 | 0.0 | 0.67 Other | | 0.007997 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 83 ave 83 max 83 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.922327698598, Press = 30.6821110290976 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 862.4 | 862.4 | 862.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 330.81782 -0.00045852095 0 171.00302 0.0047594802 3.8376051e+10 77000 324.49958 0 0 167.73751 0.0040175783 4.4594873e+10 Loop time of 43.4382 on 1 procs for 1000 steps with 4000 atoms Performance: 1.989 ns/day, 12.066 hours/ns, 23.021 timesteps/s 42.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36286 | 0.36286 | 0.36286 | 0.0 | 0.84 Neigh | 41.739 | 41.739 | 41.739 | 0.0 | 96.09 Comm | 0.87368 | 0.87368 | 0.87368 | 0.0 | 2.01 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.4405 | 0.4405 | 0.4405 | 0.0 | 1.01 Other | | 0.02174 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 79 ave 79 max 79 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.905691715187, Press = 30.256623074473 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 991 | 991 | 991 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 324.49958 0 0 167.73751 0.0040175783 4.4594873e+10 78000 332.73563 0 0 171.99482 0.0035466865 5.179784e+10 Loop time of 45.7733 on 1 procs for 1000 steps with 4000 atoms Performance: 1.888 ns/day, 12.715 hours/ns, 21.847 timesteps/s 43.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.364 | 0.364 | 0.364 | 0.0 | 0.80 Neigh | 44.224 | 44.224 | 44.224 | 0.0 | 96.61 Comm | 0.98408 | 0.98408 | 0.98408 | 0.0 | 2.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16724 | 0.16724 | 0.16724 | 0.0 | 0.37 Other | | 0.03417 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 75 ave 7 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 79 ave 79 max 79 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.883944198624, Press = 23.3321884899084 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1043 | 1043 | 1043 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 249.35815 0 0 128.89605 0.0029551269 4.6588912e+10 79000 251.9795 0 0 130.25106 0.002568241 5.4170717e+10 Loop time of 51.7949 on 1 procs for 1000 steps with 4000 atoms Performance: 1.668 ns/day, 14.387 hours/ns, 19.307 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 | 0.29077 | 0.29077 | 0.29077 | 0.0 | 0.56 Neigh | 50.659 | 50.659 | 50.659 | 0.0 | 97.81 Comm | 0.57386 | 0.57386 | 0.57386 | 0.0 | 1.11 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.26376 | 0.26376 | 0.26376 | 0.0 | 0.51 Other | | 0.007901 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 75 ave 75 max 75 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.880413117063, Press = 23.0173516415209 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1210 | 1210 | 1210 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 251.9795 0 0 130.25106 0.002568241 5.4170717e+10 80000 256.34757 -0.0001010222 0 132.50886 0.0022464178 6.3004535e+10 Loop time of 49.6924 on 1 procs for 1000 steps with 4000 atoms Performance: 1.739 ns/day, 13.803 hours/ns, 20.124 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 | 0.24432 | 0.24432 | 0.24432 | 0.0 | 0.49 Neigh | 48.048 | 48.048 | 48.048 | 0.0 | 96.69 Comm | 1.2002 | 1.2002 | 1.2002 | 0.0 | 2.42 Output | 0.0080569 | 0.0080569 | 0.0080569 | 0.0 | 0.02 Modify | 0.14972 | 0.14972 | 0.14972 | 0.0 | 0.30 Other | | 0.04253 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 71 ave 71 max 71 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.889381331356, Press = 22.7108941962149 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1399 | 1399 | 1399 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 256.34757 -0.0001010222 0 132.50886 0.0022464178 6.3004535e+10 81000 247.08693 -0.00013803746 0 127.72189 0.001862214 7.3257633e+10 Loop time of 54.0232 on 1 procs for 1000 steps with 4000 atoms Performance: 1.599 ns/day, 15.006 hours/ns, 18.511 timesteps/s 50.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22228 | 0.22228 | 0.22228 | 0.0 | 0.41 Neigh | 52.45 | 52.45 | 52.45 | 0.0 | 97.09 Comm |0 | 3.00 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15273 | 0.15273 | 0.15273 | 0.0 | 0.32 Other | | 0.006145 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 65 ave 65 max 65 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.829449327257, Press = 24.0474397798624 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1699 | 1699 | 1699 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 272.17323 0 0 140.68942 0.0019672582 7.6386951e+10 82000 272.9591 -0.00050767051 0 141.09514 0.001697388 8.8786315e+10 Loop time of 61.7468 on 1 procs for 1000 steps with 4000 atoms Performance: 1.399 ns/day, 17.152 hours/ns, 16.195 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 | 0.28554 | 0.28554 | 0.28554 | 0.0 | 0.46 Neigh | 59.842 | 59.842 | 59.842 | 0.0 | 96.91 Comm | 1.3672 | 1.3672 | 1.3672 | 0.0 | 2.21 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.23012 | 0.23012 | 0.23012 | 0.0 | 0.37 Other | | 0.02217 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 61 ave 61 max 61 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.830763671332, Press = 23.7355641773683 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1973 | 1973 | 1973 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 272.9591 -0.00050767051 0 141.09514 0.001697388 8.8786315e+10 83000 277.58128 -0.001400879 0 143.4835 0.0014852413 1.0318467e+11 Loop time of 75.0331 on 1 procs for 1000 steps with 4000 atoms Performance: 1.151 ns/day, 20.843 hours/ns, 13.327 timesteps/s 50.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32179 | 0.32179 | 0.32179 | 0.0 | 0.43 Neigh | 73.381 | 73.381 | 73.381 | 0.0 | 97.80 Comm | 1.1823 | 1.1823 | 1.1823 | 0.0 | 1.58 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.14188 | 0.14188 | 0.14188 | 0.0 | 0.19 Other | | 0.006098 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 62 ave 62 max 62 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.834247128811, Press = 23.4316718851202 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2290 | 2290 | 2290 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 277.58128 -0.001400879 0 143.4835 0.0014852413 1.0318467e+11 84000 276.3756 -5.4009015e-05 0 142.86162 0.0012728122 1.1988617e+11 Loop time of 72.903 on 1 procs for 1000 steps with 4000 atoms Performance: 1.185 ns/day, 20.251 hours/ns, 13.717 timesteps/s 57.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg ti