LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.09774 4.09774 4.09774 Created orthogonal box = (0 0 0) to (40.9774 40.9774 40.9774) 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 = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, 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 0 273.15 -11291.296 0 -11150.102 2191.8201 68807.287 1000 285.17157 -11144.472 0 -10997.063 793.4219 69448.184 Loop time of 287.822 on 1 procs for 1000 steps with 4000 atoms Performance: 0.300 ns/day, 79.951 hours/ns, 3.474 timesteps/s 20.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.78 | 282.78 | 282.78 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98506 | 0.98506 | 0.98506 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 3.5375 | 3.5375 | 3.5375 | 0.0 | 1.23 Other | | 0.5167 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431324 ave 431324 max 431324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431324 Ave neighs/atom = 107.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 285.17157 -11144.472 0 -10997.063 793.4219 69448.184 2000 268.28695 -11149.342 0 -11010.661 -156.2639 69489.5 Loop time of 371.004 on 1 procs for 1000 steps with 4000 atoms Performance: 0.233 ns/day, 103.057 hours/ns, 2.695 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 364.68 | 364.68 | 364.68 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99895 | 0.99895 | 0.99895 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.0819 | 4.0819 | 4.0819 | 0.0 | 1.10 Other | | 1.247 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435374 ave 435374 max 435374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435374 Ave neighs/atom = 108.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 268.28695 -11149.342 0 -11010.661 -156.2639 69489.5 3000 281.61949 -11149.707 0 -11004.134 -1187.3514 69568.227 Loop time of 372.658 on 1 procs for 1000 steps with 4000 atoms Performance: 0.232 ns/day, 103.516 hours/ns, 2.683 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 365.36 | 365.36 | 365.36 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.4018 | 2.4018 | 2.4018 | 0.0 | 0.64 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 4.2926 | 4.2926 | 4.2926 | 0.0 | 1.15 Other | | 0.6023 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435202 ave 435202 max 435202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435202 Ave neighs/atom = 108.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 281.61949 -11149.707 0 -11004.134 -1187.3514 69568.227 4000 276.41164 -11148.261 0 -11005.381 -838.3011 69542.428 Loop time of 372.025 on 1 procs for 1000 steps with 4000 atoms Performance: 0.232 ns/day, 103.340 hours/ns, 2.688 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 364.3 | 364.3 | 364.3 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.8637 | 1.8637 | 1.8637 | 0.0 | 0.50 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.9449 | 4.9449 | 4.9449 | 0.0 | 1.33 Other | | 0.9196 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435139 ave 435139 max 435139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435139 Ave neighs/atom = 108.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 276.41164 -11148.261 0 -11005.381 -838.3011 69542.428 5000 269.59256 -11147.804 0 -11008.448 -476.85988 69513.298 Loop time of 374.913 on 1 procs for 1000 steps with 4000 atoms Performance: 0.230 ns/day, 104.142 hours/ns, 2.667 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 368.44 | 368.44 | 368.44 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.75046 | 0.75046 | 0.75046 | 0.0 | 0.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.8835 | 4.8835 | 4.8835 | 0.0 | 1.30 Other | | 0.8388 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435142 ave 435142 max 435142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435142 Ave neighs/atom = 108.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.921419109176, Press = 147.79588589072 Setting up Verlet run ... Unit style : metal Current step : 5000 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 5000 269.59256 -11147.804 0 -11008.448 -476.85988 69513.298 6000 277.34903 -11148.258 0 -11004.894 -26.690123 69487.274 Loop time of 369.736 on 1 procs for 1000 steps with 4000 atoms Performance: 0.234 ns/day, 102.705 hours/ns, 2.705 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 362.64 | 362.64 | 362.64 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36848 | 0.36848 | 0.36848 | 0.0 | 0.10 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 5.8149 | 5.8149 | 5.8149 | 0.0 | 1.57 Other | | 0.9118 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435338 ave 435338 max 435338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435338 Ave neighs/atom = 108.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.583982856333, Press = 20.3487121786849 Setting up Verlet run ... Unit style : metal Current step : 6000 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 6000 277.34903 -11148.258 0 -11004.894 -26.690123 69487.274 7000 269.5636 -11146.656 0 -11007.315 258.47979 69468.964 Loop time of 370.412 on 1 procs for 1000 steps with 4000 atoms Performance: 0.233 ns/day, 102.892 hours/ns, 2.700 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 362.97 | 362.97 | 362.97 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4332 | 1.4332 | 1.4332 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 5.2439 | 5.2439 | 5.2439 | 0.0 | 1.42 Other | | 0.7617 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435117 ave 435117 max 435117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435117 Ave neighs/atom = 108.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.989655944765, Press = 10.6144407676765 Setting up Verlet run ... Unit style : metal Current step : 7000 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 7000 269.5636 -11146.656 0 -11007.315 258.47979 69468.964 8000 266.84018 -11146.7 0 -11008.767 1229.0576 69399.303 Loop time of 372.88 on 1 procs for 1000 steps with 4000 atoms Performance: 0.232 ns/day, 103.578 hours/ns, 2.682 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 366.15 | 366.15 | 366.15 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3212 | 1.3212 | 1.3212 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 4.124 | 4.124 | 4.124 | 0.0 | 1.11 Other | | 1.283 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435101 ave 435101 max 435101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435101 Ave neighs/atom = 108.775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.091463293371, Press = 7.92262540907077 Setting up Verlet run ... Unit style : metal Current step : 8000 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 8000 266.84018 -11146.7 0 -11008.767 1229.0576 69399.303 9000 276.95843 -11147.964 0 -11004.801 1199.4164 69399.827 Loop time of 374.95 on 1 procs for 1000 steps with 4000 atoms Performance: 0.230 ns/day, 104.153 hours/ns, 2.667 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 367.06 | 367.06 | 367.06 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0481 | 1.0481 | 1.0481 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 5.2116 | 5.2116 | 5.2116 | 0.0 | 1.39 Other | | 1.632 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435351 ave 435351 max 435351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435351 Ave neighs/atom = 108.838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.028600806671, Press = -1.51160293840017 Setting up Verlet run ... Unit style : metal Current step : 9000 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 9000 276.95843 -11147.964 0 -11004.801 1199.4164 69399.827 10000 276.01755 -11149.12 0 -11006.444 -25.910686 69483.166 Loop time of 369.924 on 1 procs for 1000 steps with 4000 atoms Performance: 0.234 ns/day, 102.757 hours/ns, 2.703 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 362.1 | 362.1 | 362.1 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6876 | 1.6876 | 1.6876 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 5.6206 | 5.6206 | 5.6206 | 0.0 | 1.52 Other | | 0.5168 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435321 ave 435321 max 435321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435321 Ave neighs/atom = 108.83 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.285012133256, Press = -3.58853082537546 Setting up Verlet run ... Unit style : metal Current step : 10000 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 10000 276.01755 -11149.12 0 -11006.444 -25.910686 69483.166 11000 268.13477 -11145.152 0 -11006.55 -221.4614 69506.229 Loop time of 371.258 on 1 procs for 1000 steps with 4000 atoms Performance: 0.233 ns/day, 103.127 hours/ns, 2.694 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 363.31 | 363.31 | 363.31 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.9574 | 1.9574 | 1.9574 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 4.6549 | 4.6549 | 4.6549 | 0.0 | 1.25 Other | | 1.332 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435128 ave 435128 max 435128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435128 Ave neighs/atom = 108.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.297942887764, Press = 0.667883940757522 Setting up Verlet run ... Unit style : metal Current step : 11000 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 11000 268.13477 -11145.152 0 -11006.55 -221.4614 69506.229 12000 271.03678 -11147.578 0 -11007.476 -84.643008 69492.042 Loop time of 373.356 on 1 procs for 1000 steps with 4000 atoms Performance: 0.231 ns/day, 103.710 hours/ns, 2.678 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 365.48 | 365.48 | 365.48 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3705 | 1.3705 | 1.3705 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 6.0401 | 6.0401 | 6.0401 | 0.0 | 1.62 Other | | 0.4685 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435258 ave 435258 max 435258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435258 Ave neighs/atom = 108.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.030845561016, Press = 2.29313239440784 Setting up Verlet run ... Unit style : metal Current step : 12000 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 12000 271.03678 -11147.578 0 -11007.476 -84.643008 69492.042 13000 272.29766 -11145.295 0 -11004.542 33.832172 69489.445 Loop time of 371.296 on 1 procs for 1000 steps with 4000 atoms Performance: 0.233 ns/day, 103.138 hours/ns, 2.693 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 365.12 | 365.12 | 365.12 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3859 | 1.3859 | 1.3859 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 4.3231 | 4.3231 | 4.3231 | 0.0 | 1.16 Other | | 0.4679 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435091 ave 435091 max 435091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435091 Ave neighs/atom = 108.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.002302583587, Press = 2.87251854485263 Setting up Verlet run ... Unit style : metal Current step : 13000 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 13000 272.29766 -11145.295 0 -11004.542 33.832172 69489.445 14000 276.82544 -11150.784 0 -11007.689 379.66808 69450.016 Loop time of 370.928 on 1 procs for 1000 steps with 4000 atoms Performance: 0.233 ns/day, 103.035 hours/ns, 2.696 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 363.56 | 363.56 | 363.56 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.9294 | 1.9294 | 1.9294 | 0.0 | 0.52 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.4524 | 4.4524 | 4.4524 | 0.0 | 1.20 Other | | 0.9852 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435240 ave 435240 max 435240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435240 Ave neighs/atom = 108.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.07729745636, Press = 2.82421009768547 Setting up Verlet run ... Unit style : metal Current step : 14000 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 14000 276.82544 -11150.784 0 -11007.689 379.66808 69450.016 15000 280.43581 -11147.85 0 -11002.89 860.32916 69427.425 Loop time of 360.586 on 1 procs for 1000 steps with 4000 atoms Performance: 0.240 ns/day, 100.163 hours/ns, 2.773 timesteps/s 20.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 353.8 | 353.8 | 353.8 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.9357 | 1.9357 | 1.9357 | 0.0 | 0.54 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 3.7234 | 3.7234 | 3.7234 | 0.0 | 1.03 Other | | 1.131 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435202 ave 435202 max 435202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435202 Ave neighs/atom = 108.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.17043399825, Press = -0.301700637014889 Setting up Verlet run ... Unit style : metal Current step : 15000 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 15000 280.43581 -11147.85 0 -11002.89 860.32916 69427.425 16000 272.07097 -11147.473 0 -11006.837 599.69637 69442.87 Loop time of 366.465 on 1 procs for 1000 steps with 4000 atoms Performance: 0.236 ns/day, 101.796 hours/ns, 2.729 timesteps/s 20.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 358.03 | 358.03 | 358.03 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5265 | 1.5265 | 1.5265 | 0.0 | 0.42 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 5.5359 | 5.5359 | 5.5359 | 0.0 | 1.51 Other | | 1.371 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435189 ave 435189 max 435189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435189 Ave neighs/atom = 108.797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.033723163503, Press = -1.98571949244715 Setting up Verlet run ... Unit style : metal Current step : 16000 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 16000 272.07097 -11147.473 0 -11006.837 599.69637 69442.87 17000 272.93532 -11146.191 0 -11005.107 -302.11161 69510.533 Loop time of 361.511 on 1 procs for 1000 steps with 4000 atoms Performance: 0.239 ns/day, 100.420 hours/ns, 2.766 timesteps/s 20.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 354.35 | 354.35 | 354.35 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3093 | 1.3093 | 1.3093 | 0.0 | 0.36 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 5.1585 | 5.1585 | 5.1585 | 0.0 | 1.43 Other | | 0.6909 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435345 ave 435345 max 435345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435345 Ave neighs/atom = 108.836 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.981720136925, Press = -1.62339933943569 Setting up Verlet run ... Unit style : metal Current step : 17000 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 17000 272.93532 -11146.191 0 -11005.107 -302.11161 69510.533 18000 272.03661 -11146.509 0 -11005.89 -590.31431 69530.578 Loop time of 337.403 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.723 hours/ns, 2.964 timesteps/s 21.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 331.05 | 331.05 | 331.05 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5007 | 1.5007 | 1.5007 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 4.0694 | 4.0694 | 4.0694 | 0.0 | 1.21 Other | | 0.7814 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435019 ave 435019 max 435019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435019 Ave neighs/atom = 108.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.943036691597, Press = -0.146472763939126 Setting up Verlet run ... Unit style : metal Current step : 18000 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 18000 272.03661 -11146.509 0 -11005.89 -590.31431 69530.578 19000 271.13848 -11149.118 0 -11008.964 -992.91016 69550.237 Loop time of 345.733 on 1 procs for 1000 steps with 4000 atoms Performance: 0.250 ns/day, 96.037 hours/ns, 2.892 timesteps/s 21.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 337.2 | 337.2 | 337.2 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1584 | 1.1584 | 1.1584 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 5.9161 | 5.9161 | 5.9161 | 0.0 | 1.71 Other | | 1.461 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435036 ave 435036 max 435036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435036 Ave neighs/atom = 108.759 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.925907146066, Press = 0.707884455946197 Setting up Verlet run ... Unit style : metal Current step : 19000 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 19000 271.13848 -11149.118 0 -11008.964 -992.91016 69550.237 20000 270.99114 -11144.771 0 -11004.693 -777.12962 69549.065 Loop time of 336.997 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.610 hours/ns, 2.967 timesteps/s 21.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 329.79 | 329.79 | 329.79 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5963 | 1.5963 | 1.5963 | 0.0 | 0.47 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 4.5053 | 4.5053 | 4.5053 | 0.0 | 1.34 Other | | 1.107 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 434930 ave 434930 max 434930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434930 Ave neighs/atom = 108.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.863336287296, Press = 3.54900546451647 Setting up Verlet run ... Unit style : metal Current step : 20000 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 20000 270.99114 -11144.771 0 -11004.693 -777.12962 69549.065 21000 280.93964 -11146.492 0 -11001.271 812.07045 69436.944 Loop time of 350.812 on 1 procs for 1000 steps with 4000 atoms Performance: 0.246 ns/day, 97.448 hours/ns, 2.851 timesteps/s 20.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 343.13 | 343.13 | 343.13 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2718 | 1.2718 | 1.2718 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 5.371 | 5.371 | 5.371 | 0.0 | 1.53 Other | | 1.037 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435107 ave 435107 max 435107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435107 Ave neighs/atom = 108.777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.896443686136, Press = 4.06673528299191 Setting up Verlet run ... Unit style : metal Current step : 21000 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 21000 280.93964 -11146.492 0 -11001.271 812.07045 69436.944 22000 269.93929 -11146.894 0 -11007.36 865.41894 69425.589 Loop time of 353.131 on 1 procs for 1000 steps with 4000 atoms Performance: 0.245 ns/day, 98.092 hours/ns, 2.832 timesteps/s 20.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 344.69 | 344.69 | 344.69 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.8347 | 1.8347 | 1.8347 | 0.0 | 0.52 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 5.7769 | 5.7769 | 5.7769 | 0.0 | 1.64 Other | | 0.8297 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 am: 1 0 0 0 0 0 0 0 0 0 Neighs: 435283 ave 435283 max 435283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435283 Ave neighs/atom = 108.821 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.842954686049, Press = -1.87790079959814 Setting up Verlet run ... Unit style : metal Current step : 22000 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 22000 247.50704 -11156.95 0 -11029.011 45.335341 69434.022 23000 253.95628 -11157.236 0 -11025.963 117.19336 69431.909 Loop time of 341.368 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.824 hours/ns, 2.929 timesteps/s 21.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 334.22 | 334.22 | 334.22 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0695 | 1.0695 | 1.0695 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 5.1902 | 5.1902 | 5.1902 | 0.0 | 1.52 Other | | 0.8851 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435304 ave 435304 max 435304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435304 Ave neighs/atom = 108.826 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.906880549497, Press = -2.2902958471121 Setting up Verlet run ... Unit style : metal Current step : 23000 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 23000 253.95628 -11157.236 0 -11025.963 117.19336 69431.909 24000 253.73335 -11161.676 0 -11030.518 422.33247 69393.06 Loop time of 335.063 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 93.073 hours/ns, 2.985 timesteps/s 21.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 327.95 | 327.95 | 327.95 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90116 | 0.90116 | 0.90116 | 0.0 | 0.27 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 4.8554 | 4.8554 | 4.8554 | 0.0 | 1.45 Other | | 1.356 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435067 ave 435067 max 435067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435067 Ave neighs/atom = 108.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.94372738552, Press = -2.4868092946499 Setting up Verlet run ... Unit style : metal Current step : 24000 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 24000 253.73335 -11161.676 0 -11030.518 422.33247 69393.06 25000 254.0255 -11158.753 0 -11027.445 1206.759 69350.133 Loop time of 335.623 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.229 hours/ns, 2.980 timesteps/s 21.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 327.07 | 327.07 | 327.07 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5163 | 1.5163 | 1.5163 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 6.349 | 6.349 | 6.349 | 0.0 | 1.89 Other | | 0.691 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435287 ave 435287 max 435287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435287 Ave neighs/atom = 108.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.976734785863, Press = -1.86503372066405 Setting up Verlet run ... Unit style : metal Current step : 25000 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 25000 254.0255 -11158.753 0 -11027.445 1206.759 69350.133 26000 254.12223 -11157.172 0 -11025.814 814.23283 69381.641 Loop time of 331.116 on 1 procs for 1000 steps with 4000 atoms Performance: 0.261 ns/day, 91.977 hours/ns, 3.020 timesteps/s 22.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 324.07 | 324.07 | 324.07 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1938 | 1.1938 | 1.1938 | 0.0 | 0.36 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.7523 | 4.7523 | 4.7523 | 0.0 | 1.44 Other | | 1.096 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435317 ave 435317 max 435317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435317 Ave neighs/atom = 108.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.953649782133, Press = -0.741247555329999 Setting up Verlet run ... Unit style : metal Current step : 26000 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 26000 254.12223 -11157.172 0 -11025.814 814.23283 69381.641 27000 249.99141 -11157.011 0 -11027.788 702.70824 69387.646 Loop time of 332.689 on 1 procs for 1000 steps with 4000 atoms Performance: 0.260 ns/day, 92.414 hours/ns, 3.006 timesteps/s 21.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 326.36 | 326.36 | 326.36 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82117 | 0.82117 | 0.82117 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 4.9554 | 4.9554 | 4.9554 | 0.0 | 1.49 Other | | 0.5565 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435170 ave 435170 max 435170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435170 Ave neighs/atom = 108.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.025773961261, Press = -0.487333259066508 Setting up Verlet run ... Unit style : metal Current step : 27000 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 27000 249.99141 -11157.011 0 -11027.788 702.70824 69387.646 28000 257.126 -11158.717 0 -11025.806 224.75304 69419.97 Loop time of 333.222 on 1 procs for 1000 steps with 4000 atoms Performance: 0.259 ns/day, 92.562 hours/ns, 3.001 timesteps/s 21.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 327.2 | 327.2 | 327.2 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0501 | 1.0501 | 1.0501 | 0.0 | 0.32 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 3.666 | 3.666 | 3.666 | 0.0 | 1.10 Other | | 1.31 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435191 ave 435191 max 435191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435191 Ave neighs/atom = 108.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.056298953649, Press = -0.565007697225208 Setting up Verlet run ... Unit style : metal Current step : 28000 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 28000 257.126 -11158.717 0 -11025.806 224.75304 69419.97 29000 254.04286 -11158.156 0 -11026.838 267.23681 69416.846 Loop time of 336.245 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.401 hours/ns, 2.974 timesteps/s 21.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 329.09 | 329.09 | 329.09 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5203 | 1.5203 | 1.5203 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 4.6087 | 4.6087 | 4.6087 | 0.0 | 1.37 Other | | 1.024 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435133 ave 435133 max 435133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435133 Ave neighs/atom = 108.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.118282579061, Press = -0.674267691931407 Setting up Verlet run ... Unit style : metal Current step : 29000 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 29000 254.04286 -11158.156 0 -11026.838 267.23681 69416.846 30000 253.75568 -11157.138 0 -11025.969 53.21498 69437.856 Loop time of 330.26 on 1 procs for 1000 steps with 4000 atoms Performance: 0.262 ns/day, 91.739 hours/ns, 3.028 timesteps/s 22.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 322.97 | 322.97 | 322.97 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.2053 | 2.2053 | 2.2053 | 0.0 | 0.67 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 4.5528 | 4.5528 | 4.5528 | 0.0 | 1.38 Other | | 0.5361 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435230 ave 435230 max 435230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435230 Ave neighs/atom = 108.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.078334632507, Press = -0.429869662540009 Setting up Verlet run ... Unit style : metal Current step : 30000 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 30000 253.75568 -11157.138 0 -11025.969 53.21498 69437.856 31000 248.48156 -11159.247 0 -11030.804 -34.479472 69432.054 Loop time of 316.475 on 1 procs for 1000 steps with 4000 atoms Performance: 0.273 ns/day, 87.910 hours/ns, 3.160 timesteps/s 23.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 309.1 | 309.1 | 309.1 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5398 | 1.5398 | 1.5398 | 0.0 | 0.49 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.8284 | 4.8284 | 4.8284 | 0.0 | 1.53 Other | | 1.009 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435036 ave 435036 max 435036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435036 Ave neighs/atom = 108.759 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.056720687687, Press = -0.547151285138342 Setting up Verlet run ... Unit style : metal Current step : 31000 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 31000 248.48156 -11159.247 0 -11030.804 -34.479472 69432.054 32000 252.2039 -11156.859 0 -11026.492 -550.35297 69479.094 Loop time of 301.775 on 1 procs for 1000 steps with 4000 atoms Performance: 0.286 ns/day, 83.827 hours/ns, 3.314 timesteps/s 24.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 294.08 | 294.08 | 294.08 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.0293 | 2.0293 | 2.0293 | 0.0 | 0.67 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 5.252 | 5.252 | 5.252 | 0.0 | 1.74 Other | | 0.4179 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435024 ave 435024 max 435024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435024 Ave neighs/atom = 108.756 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.058938316928, Press = -0.546324100799796 Setting up Verlet run ... Unit style : metal Current step : 32000 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 32000 252.2039 -11156.859 0 -11026.492 -550.35297 69479.094 33000 249.23734 -11156.706 0 -11027.873 -753.71808 69492.2 Loop time of 301.711 on 1 procs for 1000 steps with 4000 atoms Performance: 0.286 ns/day, 83.809 hours/ns, 3.314 timesteps/s 24.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 295.5 | 295.5 | 295.5 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1761 | 1.1761 | 1.1761 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 4.1246 | 4.1246 | 4.1246 | 0.0 | 1.37 Other | | 0.9109 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435058 ave 435058 max 435058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435058 Ave neighs/atom = 108.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.993515255561, Press = -0.536745847799738 Setting up Verlet run ... Unit style : metal Current step : 33000 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 33000 249.23734 -11156.706 0 -11027.873 -753.71808 69492.2 34000 255.01679 -11160.652 0 -11028.831 -1220.5614 69512.564 Loop time of 291.182 on 1 procs for 1000 steps with 4000 atoms Performance: 0.297 ns/day, 80.884 hours/ns, 3.434 timesteps/s 25.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 283.6 | 283.6 | 283.6 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3481 | 1.3481 | 1.3481 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 5.2007 | 5.2007 | 5.2007 | 0.0 | 1.79 Other | | 1.029 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435102 ave 435102 max 435102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435102 Ave neighs/atom = 108.775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.999890093428, Press = -1.04115771507435 Setting up Verlet run ... Unit style : metal Current step : 34000 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 34000 255.01679 -11160.652 0 -11028.831 -1220.5614 69512.564 35000 255.36026 -11158.575 0 -11026.577 -1198.5648 69518.409 Loop time of 292.631 on 1 procs for 1000 steps with 4000 atoms Performance: 0.295 ns/day, 81.286 hours/ns, 3.417 timesteps/s 25.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.46 | 286.46 | 286.46 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3545 | 1.3545 | 1.3545 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 3.7441 | 3.7441 | 3.7441 | 0.0 | 1.28 Other | | 1.073 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 434929 ave 434929 max 434929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434929 Ave neighs/atom = 108.732 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.967944225097, Press = -1.38736563133326 Setting up Verlet run ... Unit style : metal Current step : 35000 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 35000 255.36026 -11158.575 0 -11026.577 -1198.5648 69518.409 36000 246.45176 -11157.583 0 -11030.19 -147.46526 69443.406 Loop time of 292.302 on 1 procs for 1000 steps with 4000 atoms Performance: 0.296 ns/day, 81.195 hours/ns, 3.421 timesteps/s 25.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 285.26 | 285.26 | 285.26 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.8303 | 1.8303 | 1.8303 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 4.074 | 4.074 | 4.074 | 0.0 | 1.39 Other | | 1.138 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435091 ave 435091 max 435091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435091 Ave neighs/atom = 108.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.964602240722, Press = -1.38528169265725 Setting up Verlet run ... Unit style : metal Current step : 36000 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 36000 246.45176 -11157.583 0 -11030.19 -147.46526 69443.406 37000 256.72042 -11157.85 0 -11025.148 68.448426 69433.897 Loop time of 292.901 on 1 procs for 1000 steps with 4000 atoms Performance: 0.295 ns/day, 81.362 hours/ns, 3.414 timesteps/s 25.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 287.09 | 287.09 | 287.09 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2539 | 1.2539 | 1.2539 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 4.1201 | 4.1201 | 4.1201 | 0.0 | 1.41 Other | | 0.4367 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435074 ave 435074 max 435074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435074 Ave neighs/atom = 108.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.944430323961, Press = -1.15983439677968 Setting up Verlet run ... Unit style : metal Current step : 37000 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 37000 256.72042 -11157.85 0 -11025.148 68.448426 69433.897 38000 251.12896 -11160.812 0 -11031.001 132.98409 69413.59 Loop time of 292.192 on 1 procs for 1000 steps with 4000 atoms Performance: 0.296 ns/day, 81.164 hours/ns, 3.422 timesteps/s 25.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 285.95 | 285.95 | 285.95 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76976 | 0.76976 | 0.76976 | 0.0 | 0.26 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 4.5471 | 4.5471 | 4.5471 | 0.0 | 1.56 Other | | 0.9297 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 434882 ave 434882 max 434882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434882 Ave neighs/atom = 108.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.922228375331, Press = -0.731791000670243 Setting up Verlet run ... Unit style : metal Current step : 38000 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 38000 251.12896 -11160.812 0 -11031.001 132.98409 69413.59 39000 258.25836 -11159.244 0 -11025.748 5.2407825 69433.236 Loop time of 285.226 on 1 procs for 1000 steps with 4000 atoms Performance: 0.303 ns/day, 79.229 hours/ns, 3.506 timesteps/s 25.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.2 | 279.2 | 279.2 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0815 | 1.0815 | 1.0815 | 0.0 | 0.38 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 4.1234 | 4.1234 | 4.1234 | 0.0 | 1.45 Other | | 0.8243 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 434953 ave 434953 max 434953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434953 Ave neighs/atom = 108.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.918202385935, Press = -0.713693285742286 Setting up Verlet run ... Unit style : metal Current step : 39000 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 39000 258.25836 -11159.244 0 -11025.748 5.2407825 69433.236 40000 249.00817 -11159.123 0 -11030.408 -132.40105 69439.23 Loop time of 288.24 on 1 procs for 1000 steps with 4000 atoms Performance: 0.300 ns/day, 80.067 hours/ns, 3.469 timesteps/s 25.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.03 | 282.03 | 282.03 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87276 | 0.87276 | 0.87276 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 4.6278 | 4.6278 | 4.6278 | 0.0 | 1.61 Other | | 0.7104 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435275 ave 435275 max 435275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435275 Ave neighs/atom = 108.819 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.881593375431, Press = -0.82342152874935 Setting up Verlet run ... Unit style : metal Current step : 40000 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 40000 249.00817 -11159.123 0 -11030.408 -132.40105 69439.23 41000 250.74971 -11155.875 0 -11026.26 -104.42605 69448.54 Loop time of 292.008 on 1 procs for 1000 steps with 4000 atoms Performance: 0.296 ns/day, 81.113 hours/ns, 3.425 timesteps/s 25.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 285.39 | 285.39 | 285.39 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.7675 | 1.7675 | 1.7675 | 0.0 | 0.61 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.0348 | 4.0348 | 4.0348 | 0.0 | 1.38 Other | | 0.8208 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435056 ave 435056 max 435056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435056 Ave neighs/atom = 108.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.87812023845, Press = -0.780819047121359 Setting up Verlet run ... Unit style : metal Current step : 41000 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 41000 250.74971 -11155.875 0 -11026.26 -104.42605 69448.54 42000 246.30501 -11159.902 0 -11032.584 -68.015717 69428.871 Loop time of 265.357 on 1 procs for 1000 steps with 4000 atoms Performance: 0.326 ns/day, 73.710 hours/ns, 3.769 timesteps/s 27.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.62 | 259.62 | 259.62 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1443 | 1.1443 | 1.1443 | 0.0 | 0.43 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 4.0538 | 4.0538 | 4.0538 | 0.0 | 1.53 Other | | 0.5361 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 434967 ave 434967 max 434967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434967 Ave neighs/atom = 108.742 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.839131108152, Press = -0.750226085760201 Setting up Verlet run ... Unit style : metal Current step : 42000 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 42000 246.30501 -11159.902 0 -11032.584 -68.015717 69428.871 43000 256.86018 -11159.373 0 -11026.599 -311.50806 69453.438 Loop time of 249.484 on 1 procs for 1000 steps with 4000 atoms Performance: 0.346 ns/day, 69.301 hours/ns, 4.008 timesteps/s 29.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 244.99 | 244.99 | 244.99 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3206 | 1.3206 | 1.3206 | 0.0 | 0.53 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.4607 | 2.4607 | 2.4607 | 0.0 | 0.99 Other | | 0.7102 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435013 ave 435013 max 435013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435013 Ave neighs/atom = 108.753 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.839453941885, Press = -0.864277612311929 Setting up Verlet run ... Unit style : metal Current step : 43000 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 43000 256.86018 -11159.373 0 -11026.599 -311.50806 69453.438 44000 246.8108 -11159.986 0 -11032.407 257.65387 69407.216 Loop time of 272.764 on 1 procs for 1000 steps with 4000 atoms Performance: 0.317 ns/day, 75.768 hours/ns, 3.666 timesteps/s 26.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.74 | 266.74 | 266.74 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88123 | 0.88123 | 0.88123 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 4.4344 | 4.4344 | 4.4344 | 0.0 | 1.63 Other | | 0.7083 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435014 ave 435014 max 435014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435014 Ave neighs/atom = 108.754 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.804441415661, Press = -0.705088606941906 Setting up Verlet run ... Unit style : metal Current step : 44000 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 44000 246.8108 -11159.986 0 -11032.407 257.65387 69407.216 45000 253.43399 -11157.943 0 -11026.94 247.15407 69418.872 Loop time of 265.856 on 1 procs for 1000 steps with 4000 atoms Performance: 0.325 ns/day, 73.849 hours/ns, 3.761 timesteps/s 27.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.91 | 259.91 | 259.91 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.093 | 1.093 | 1.093 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 4.1642 | 4.1642 | 4.1642 | 0.0 | 1.57 Other | | 0.6846 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 434950 ave 434950 max 434950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434950 Ave neighs/atom = 108.737 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.787957133843, Press = -0.556026658383998 Setting up Verlet run ... Unit style : metal Current step : 45000 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 45000 253.43399 -11157.943 0 -11026.94 247.15407 69418.872 46000 251.84284 -11157.943 0 -11027.762 318.52608 69414.54 Loop time of 248.088 on 1 procs for 1000 steps with 4000 atoms Performance: 0.348 ns/day, 68.913 hours/ns, 4.031 timesteps/s 29.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.66 | 242.66 | 242.66 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1342 | 1.1342 | 1.1342 | 0.0 | 0.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.6237 | 3.6237 | 3.6237 | 0.0 | 1.46 Other | | 0.6737 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435041 ave 435041 max 435041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435041 Ave neighs/atom = 108.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.78743632687, Press = -0.246804983998269 Setting up Verlet run ... Unit style : metal Current step : 46000 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 46000 251.84284 -11157.943 0 -11027.762 318.52608 69414.54 47000 258.97891 -11155.682 0 -11021.813 -260.33629 69467.275 Loop time of 263.461 on 1 procs for 1000 steps with 4000 atoms Performance: 0.328 ns/day, 73.184 hours/ns, 3.796 timesteps/s 28.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.93 | 257.93 | 257.93 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7179 | 0.7179 | 0.7179 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 3.8167 | 3.8167 | 3.8167 | 0.0 | 1.45 Other | | 0.9978 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435200 ave 435200 max 435200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435200 Ave neighs/atom = 108.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.818894013277, Press = -0.220128562395473 Setting up Verlet run ... Unit style : metal Current step : 47000 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 47000 258.97891 -11155.682 0 -11021.813 -260.33629 69467.275 48000 249.40789 -11158.624 0 -11029.702 -726.59557 69483.799 Loop time of 286.824 on 1 procs for 1000 steps with 4000 atoms Performance: 0.301 ns/day, 79.673 hours/ns, 3.486 timesteps/s 25.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 280.95 | 280.95 | 280.95 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3482 | 1.3482 | 1.3482 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.9709 | 3.9709 | 3.9709 | 0.0 | 1.38 Other | | 0.5587 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435153 ave 435153 max 435153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435153 Ave neighs/atom = 108.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.851998880039, Press = -0.282804316485112 Setting up Verlet run ... Unit style : metal Current step : 48000 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 48000 249.40789 -11158.624 0 -11029.702 -726.59557 69483.799 49000 248.76361 -11157.511 0 -11028.922 -1376.5639 69530.353 Loop time of 275.759 on 1 procs for 1000 steps with 4000 atoms Performance: 0.313 ns/day, 76.600 hours/ns, 3.626 timesteps/s 26.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269 | 269 | 269 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4305 | 1.4305 | 1.4305 | 0.0 | 0.52 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 4.1615 | 4.1615 | 4.1615 | 0.0 | 1.51 Other | | 1.172 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 434998 ave 434998 max 434998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434998 Ave neighs/atom = 108.749 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.870131109196, Press = -0.571713304873141 Setting up Verlet run ... Unit style : metal Current step : 49000 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 49000 248.76361 -11157.511 0 -11028.922 -1376.5639 69530.353 50000 252.57324 -11156.124 0 -11025.566 -639.72798 69488.501 Loop time of 282.587 on 1 procs for 1000 steps with 4000 atoms Performance: 0.306 ns/day, 78.496 hours/ns, 3.539 timesteps/s 26.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.95 | 276.95 | 276.95 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88333 | 0.88333 | 0.88333 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.2759 | 4.2759 | 4.2759 | 0.0 | 1.51 Other | | 0.4813 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435039 ave 435039 max 435039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435039 Ave neighs/atom = 108.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.84168126765, Press = -0.803769076146039 Setting up Verlet run ... Unit style : metal Current step : 50000 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 50000 252.57324 -11156.124 0 -11025.566 -639.72798 69488.501 51000 251.10962 -11158.49 0 -11028.689 -55.80303 69437.072 Loop time of 280.697 on 1 procs for 1000 steps with 4000 atoms Performance: 0.308 ns/day, 77.971 hours/ns, 3.563 timesteps/s 26.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 275.69 | 275.69 | 275.69 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95875 | 0.95875 | 0.95875 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.4823 | 3.4823 | 3.4823 | 0.0 | 1.24 Other | | 0.5621 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 434934 ave 434934 max 434934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434934 Ave neighs/atom = 108.734 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.847259285262, Press = -0.766674769293847 Setting up Verlet run ... Unit style : metal Current step : 51000 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 51000 251.10962 -11158.49 0 -11028.689 -55.80303 69437.072 52000 253.92615 -11159.427 0 -11028.169 -154.93954 69443.117 Loop time of 275.816 on 1 procs for 1000 steps with 4000 atoms Performance: 0.313 ns/day, 76.616 hours/ns, 3.626 timesteps/s 26.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.71 | 270.71 | 270.71 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.69451 | 0.69451 | 0.69451 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.6086 | 3.6086 | 3.6086 | 0.0 | 1.31 Other | | 0.7999 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435067 ave 435067 max 435067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435067 Ave neighs/atom = 108.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.886034686581, Press = -0.755761005533211 Setting up Verlet run ... Unit style : metal Current step : 52000 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 52000 253.92615 -11159.427 0 -11028.169 -154.93954 69443.117 53000 255.39148 -11159.464 0 -11027.449 78.603636 69427.623 Loop time of 276.204 on 1 procs for 1000 steps with 4000 atoms Performance: 0.313 ns/day, 76.723 hours/ns, 3.621 timesteps/s 26.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.74 | 270.74 | 270.74 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4661 | 1.4661 | 1.4661 | 0.0 | 0.53 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.0589 | 3.0589 | 3.0589 | 0.0 | 1.11 Other | | 0.9369 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 434928 ave 434928 max 434928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434928 Ave neighs/atom = 108.732 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.891373802277, Press = -1.30031500073119 Setting up Verlet run ... Unit style : metal Current step : 53000 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 53000 255.39148 -11159.464 0 -11027.449 78.603636 69427.623 54000 259.73906 -11156.792 0 -11022.53 992.61853 69373.822 Loop time of 264.798 on 1 procs for 1000 steps with 4000 atoms Performance: 0.326 ns/day, 73.555 hours/ns, 3.776 timesteps/s 28.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259 | 259 | 259 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2011 | 1.2011 | 1.2011 | 0.0 | 0.45 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 3.7157 | 3.7157 | 3.7157 | 0.0 | 1.40 Other | | 0.884 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435110 ave 435110 max 435110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435110 Ave neighs/atom = 108.778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.900412858758, Press = -1.30251452838643 Setting up Verlet run ... Unit style : metal Current step : 54000 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 54000 259.73906 -11156.792 0 -11022.53 992.61853 69373.822 55000 249.90144 -11156.839 0 -11027.662 886.02411 69375.969 Loop time of 272.13 on 1 procs for 1000 steps with 4000 atoms Performance: 0.317 ns/day, 75.592 hours/ns, 3.675 timesteps/s 27.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.45 | 266.45 | 266.45 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63317 | 0.63317 | 0.63317 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.3775 | 4.3775 | 4.3775 | 0.0 | 1.61 Other | | 0.6685 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435258 ave 435258 max 435258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435258 Ave neighs/atom = 108.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.942200745975, Press = -0.783094800426083 Setting up Verlet run ... Unit style : metal Current step : 55000 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 55000 249.90144 -11156.839 0 -11027.662 886.02411 69375.969 56000 253.7749 -11159.96 0 -11028.781 417.02089 69399.284 Loop time of 283.281 on 1 procs for 1000 steps with 4000 atoms Performance: 0.305 ns/day, 78.689 hours/ns, 3.530 timesteps/s 26.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.83 | 276.83 | 276.83 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2151 | 1.2151 | 1.2151 | 0.0 | 0.43 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.5756 | 4.5756 | 4.5756 | 0.0 | 1.62 Other | | 0.6601 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435275 ave 435275 max 435275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435275 Ave neighs/atom = 108.819 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.940679262225, Press = -0.714241090879452 Setting up Verlet run ... Unit style : metal Current step : 56000 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 56000 253.7749 -11159.96 0 -11028.781 417.02089 69399.284 57000 252.87316 -11157.07 0 -11026.357 552.16711 69398.898 Loop time of 275.541 on 1 procs for 1000 steps with 4000 atoms Performance: 0.314 ns/day, 76.539 hours/ns, 3.629 timesteps/s 26.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.4 | 268.4 | 268.4 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2666 | 1.2666 | 1.2666 | 0.0 | 0.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.7861 | 4.7861 | 4.7861 | 0.0 | 1.74 Other | | 1.088 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435175 ave 435175 max 435175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435175 Ave neighs/atom = 108.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.953180687416, Press = -0.612071462218682 Setting up Verlet run ... Unit style : metal Current step : 57000 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 57000 252.87316 -11157.07 0 -11026.357 552.16711 69398.898 58000 254.05982 -11157.654 0 -11026.328 652.69992 69392.407 Loop time of 263.651 on 1 procs for 1000 steps with 4000 atoms Performance: 0.328 ns/day, 73.236 hours/ns, 3.793 timesteps/s 28.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.96 | 257.96 | 257.96 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87435 | 0.87435 | 0.87435 | 0.0 | 0.33 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 3.8747 | 3.8747 | 3.8747 | 0.0 | 1.47 Other | | 0.9464 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435090 ave 435090 max 435090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435090 Ave neighs/atom = 108.772 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.952485299746, Press = -0.285061613337218 Setting up Verlet run ... Unit style : metal Current step : 58000 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 58000 254.05982 -11157.654 0 -11026.328 652.69992 69392.407 59000 253.35248 -11159.966 0 -11029.005 504.37385 69394.638 Loop time of 255.83 on 1 procs for 1000 steps with 4000 atoms Performance: 0.338 ns/day, 71.064 hours/ns, 3.909 timesteps/s 28.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.57 | 250.57 | 250.57 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3539 | 1.3539 | 1.3539 | 0.0 | 0.53 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 3.4921 | 3.4921 | 3.4921 | 0.0 | 1.37 Other | | 0.4156 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435185 ave 435185 max 435185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435185 Ave neighs/atom = 108.796 Neighbor list builds = 0 Dangerous builds = 0 69434.6318262017 ALL DONE Total wall time: 5:11:33