LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.0996 6.0996 6.0996 Created orthogonal box = (0 0 0) to (60.996 60.996 60.996) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 27.8414 ghost atom cutoff = 27.8414 binsize = 13.9207, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -1584.0046 0 -1513.4251 332.19526 226936.2 1000 247.8511 -1487.2945 0 -1423.252 59.636636 239955.72 Loop time of 813.857 on 1 procs for 1000 steps with 2000 atoms Performance: 0.106 ns/day, 226.071 hours/ns, 1.229 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 | 808 | 808 | 808 | 0.0 | 99.28 Neigh | 3.1435 | 3.1435 | 3.1435 | 0.0 | 0.39 Comm | 0.89432 | 0.89432 | 0.89432 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.405 | 1.405 | 1.405 | 0.0 | 0.17 Other | | 0.4126 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11491 ave 11491 max 11491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.07452e+06 ave 1.07452e+06 max 1.07452e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1074523 Ave neighs/atom = 537.261 Neighbor list builds = 6 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) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 247.8511 -1487.2945 0 -1423.252 59.636636 239955.72 2000 266.74167 -1495.4972 0 -1426.5735 2.280964 240358 Loop time of 794.184 on 1 procs for 1000 steps with 2000 atoms Performance: 0.109 ns/day, 220.607 hours/ns, 1.259 timesteps/s 38.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 787.48 | 787.48 | 787.48 | 0.0 | 99.16 Neigh | 3.9788 | 3.9788 | 3.9788 | 0.0 | 0.50 Comm | 0.97314 | 0.97314 | 0.97314 | 0.0 | 0.12 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 1.2526 | 1.2526 | 1.2526 | 0.0 | 0.16 Other | | 0.4956 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11491 ave 11491 max 11491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.07766e+06 ave 1.07766e+06 max 1.07766e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1077656 Ave neighs/atom = 538.828 Neighbor list builds = 6 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) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 266.74167 -1495.4972 0 -1426.5735 2.280964 240358 3000 279.37142 -1506.0527 0 -1433.8656 14.121178 239406.48 Loop time of 776.696 on 1 procs for 1000 steps with 2000 atoms Performance: 0.111 ns/day, 215.749 hours/ns, 1.288 timesteps/s 39.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 771.19 | 771.19 | 771.19 | 0.0 | 99.29 Neigh | 3.1734 | 3.1734 | 3.1734 | 0.0 | 0.41 Comm | 1.0919 | 1.0919 | 1.0919 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.96813 | 0.96813 | 0.96813 | 0.0 | 0.12 Other | | 0.2758 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11520 ave 11520 max 11520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.08423e+06 ave 1.08423e+06 max 1.08423e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1084231 Ave neighs/atom = 542.115 Neighbor list builds = 6 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) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 279.37142 -1506.0527 0 -1433.8656 14.121178 239406.48 4000 280.16453 -1507.416 0 -1435.024 60.532514 238556.33 Loop time of 758.14 on 1 procs for 1000 steps with 2000 atoms Performance: 0.114 ns/day, 210.595 hours/ns, 1.319 timesteps/s 40.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 752.04 | 752.04 | 752.04 | 0.0 | 99.19 Neigh | 3.547 | 3.547 | 3.547 | 0.0 | 0.47 Comm | 1.0586 | 1.0586 | 1.0586 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.96215 | 0.96215 | 0.96215 | 0.0 | 0.13 Other | | 0.5372 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11649 ave 11649 max 11649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.08872e+06 ave 1.08872e+06 max 1.08872e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1088723 Ave neighs/atom = 544.361 Neighbor list builds = 6 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) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 280.16453 -1507.416 0 -1435.024 60.532514 238556.33 5000 275.08532 -1506.6305 0 -1435.5509 52.224874 238556.91 Loop time of 766.453 on 1 procs for 1000 steps with 2000 atoms Performance: 0.113 ns/day, 212.904 hours/ns, 1.305 timesteps/s 39.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 759.83 | 759.83 | 759.83 | 0.0 | 99.14 Neigh | 3.5705 | 3.5705 | 3.5705 | 0.0 | 0.47 Comm | 1.2552 | 1.2552 | 1.2552 | 0.0 | 0.16 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.6721 | 1.6721 | 1.6721 | 0.0 | 0.22 Other | | 0.1213 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11562 ave 11562 max 11562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.08488e+06 ave 1.08488e+06 max 1.08488e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1084879 Ave neighs/atom = 542.439 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 275.347337184239, Press = 27.161195549196 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 275.08532 -1506.6305 0 -1435.5509 52.224874 238556.91 6000 279.6309 -1505.034 0 -1432.7799 1.0105736 239697.59 Loop time of 768.379 on 1 procs for 1000 steps with 2000 atoms Performance: 0.112 ns/day, 213.439 hours/ns, 1.301 timesteps/s 39.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 762.93 | 762.93 | 762.93 | 0.0 | 99.29 Neigh | 3.2058 | 3.2058 | 3.2058 | 0.0 | 0.42 Comm | 0.74549 | 0.74549 | 0.74549 | 0.0 | 0.10 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.2362 | 1.2362 | 1.2362 | 0.0 | 0.16 Other | | 0.2635 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11539 ave 11539 max 11539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.08355e+06 ave 1.08355e+06 max 1.08355e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1083550 Ave neighs/atom = 541.775 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.225343493145, Press = 5.59959434802746 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 279.6309 -1505.034 0 -1432.7799 1.0105736 239697.59 7000 262.16053 -1507.8249 0 -1440.085 -2.2237551 239174.04 Loop time of 748.116 on 1 procs for 1000 steps with 2000 atoms Performance: 0.115 ns/day, 207.810 hours/ns, 1.337 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 | 742.38 | 742.38 | 742.38 | 0.0 | 99.23 Neigh | 3.2066 | 3.2066 | 3.2066 | 0.0 | 0.43 Comm | 0.97418 | 0.97418 | 0.97418 | 0.0 | 0.13 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.0688 | 1.0688 | 1.0688 | 0.0 | 0.14 Other | | 0.4844 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11635 ave 11635 max 11635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.08993e+06 ave 1.08993e+06 max 1.08993e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1089929 Ave neighs/atom = 544.965 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.491227862195, Press = 4.6767097822633 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 262.16053 -1507.8249 0 -1440.085 -2.2237551 239174.04 8000 274.9983 -1506.7482 0 -1435.6911 23.045094 239133.46 Loop time of 731.713 on 1 procs for 1000 steps with 2000 atoms Performance: 0.118 ns/day, 203.254 hours/ns, 1.367 timesteps/s 41.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 725.4 | 725.4 | 725.4 | 0.0 | 99.14 Neigh | 2.9156 | 2.9156 | 2.9156 | 0.0 | 0.40 Comm | 1.6255 | 1.6255 | 1.6255 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.4083 | 1.4083 | 1.4083 | 0.0 | 0.19 Other | | 0.3626 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11600 ave 11600 max 11600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.08908e+06 ave 1.08908e+06 max 1.08908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1089080 Ave neighs/atom = 544.54 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.416737194753, Press = 3.79775003670713 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 274.9983 -1506.7482 0 -1435.6911 23.045094 239133.46 9000 270.65481 -1507.182 0 -1437.2472 68.779945 238236.86 Loop time of 726.233 on 1 procs for 1000 steps with 2000 atoms Performance: 0.119 ns/day, 201.731 hours/ns, 1.377 timesteps/s 42.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 720.42 | 720.42 | 720.42 | 0.0 | 99.20 Neigh | 3.6413 | 3.6413 | 3.6413 | 0.0 | 0.50 Comm | 0.92957 | 0.92957 | 0.92957 | 0.0 | 0.13 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.84432 | 0.84432 | 0.84432 | 0.0 | 0.12 Other | | 0.3949 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11575 ave 11575 max 11575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.08979e+06 ave 1.08979e+06 max 1.08979e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1089789 Ave neighs/atom = 544.894 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 273.250953015279, Press = 1.91856960429222 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 270.65481 -1507.182 0 -1437.2472 68.779945 238236.86 10000 277.17911 -1508.4278 0 -1436.8072 75.094925 238071.34 Loop time of 717.556 on 1 procs for 1000 steps with 2000 atoms Performance: 0.120 ns/day, 199.321 hours/ns, 1.394 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 | 708.99 | 708.99 | 708.99 | 0.0 | 98.81 Neigh | 3.4438 | 3.4438 | 3.4438 | 0.0 | 0.48 Comm | 1.3434 | 1.3434 | 1.3434 | 0.0 | 0.19 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.2187 | 1.2187 | 1.2187 | 0.0 | 0.17 Other | | 2.562 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11643 ave 11643 max 11643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.08854e+06 ave 1.08854e+06 max 1.08854e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1088537 Ave neighs/atom = 544.269 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 272.830648091305, Press = 0.804229848177381 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 277.17911 -1508.4278 0 -1436.8072 75.094925 238071.34 11000 277.75045 -1506.5738 0 -1434.8056 -24.873858 240065.5 Loop time of 673.608 on 1 procs for 1000 steps with 2000 atoms Performance: 0.128 ns/day, 187.113 hours/ns, 1.485 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 | 666.5 | 666.5 | 666.5 | 0.0 | 98.94 Neigh | 3.3046 | 3.3046 | 3.3046 | 0.0 | 0.49 Comm | 0.87663 | 0.87663 | 0.87663 | 0.0 | 0.13 Output | 0.040934 | 0.040934 | 0.040934 0.0 | 0.00 Modify | 1.8051 | 1.8051 | 1.8051 | 0.0 | 0.27 Other | | 0.8772 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11620 ave 11620 max 11620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.08931e+06 ave 1.08931e+06 max 1.08931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1089314 Ave neighs/atom = 544.657 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.13545267602, Press = 1.07251311205078 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 255.66862 -1511.7762 0 -1445.7137 2.6981726 238547.29 12000 248.99828 -1514.446 0 -1450.1071 48.800624 237349.03 Loop time of 642.832 on 1 procs for 1000 steps with 2000 atoms Performance: 0.134 ns/day, 178.564 hours/ns, 1.556 timesteps/s 45.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 637.96 | 637.96 | 637.96 | 0.0 | 99.24 Neigh | 2.3132 | 2.3132 | 2.3132 | 0.0 | 0.36 Comm | 1.0278 | 1.0278 | 1.0278 | 0.0 | 0.16 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.0684 | 1.0684 | 1.0684 | 0.0 | 0.17 Other | | 0.4591 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11680 ave 11680 max 11680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.09158e+06 ave 1.09158e+06 max 1.09158e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1091577 Ave neighs/atom = 545.788 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 252.991155695563, Press = 0.623266664919999 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 248.99828 -1514.446 0 -1450.1071 48.800624 237349.03 13000 260.72306 -1512.7245 0 -1445.356 36.987618 237996.94 Loop time of 622.282 on 1 procs for 1000 steps with 2000 atoms Performance: 0.139 ns/day, 172.856 hours/ns, 1.607 timesteps/s 47.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 617.68 | 617.68 | 617.68 | 0.0 | 99.26 Neigh | 2.4082 | 2.4082 | 2.4082 | 0.0 | 0.39 Comm | 0.77923 | 0.77923 | 0.77923 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.012 | 1.012 | 1.012 | 0.0 | 0.16 Other | | 0.4015 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11548 ave 11548 max 11548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.08584e+06 ave 1.08584e+06 max 1.08584e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1085840 Ave neighs/atom = 542.92 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.144383775073, Press = 0.265404838738049 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 260.72306 -1512.7245 0 -1445.356 36.987618 237996.94 14000 261.52437 -1514.0694 0 -1446.4938 37.116776 237863.9 Loop time of 595.664 on 1 procs for 1000 steps with 2000 atoms Performance: 0.145 ns/day, 165.462 hours/ns, 1.679 timesteps/s 49.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 588.74 | 588.74 | 588.74 | 0.0 | 98.84 Neigh | 3.1746 | 3.1746 | 3.1746 | 0.0 | 0.53 Comm | 0.61069 | 0.61069 | 0.61069 | 0.0 | 0.10 Output | 0.040722 | 0.040722 | 0.040722 | 0.0 | 0.01 Modify | 2.6475 | 2.6475 | 2.6475 | 0.0 | 0.44 Other | | 0.4517 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11685 ave 11685 max 11685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.09126e+06 ave 1.09126e+06 max 1.09126e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1091259 Ave neighs/atom = 545.63 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.263541000997, Press = -0.211186553736774 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 261.52437 -1514.0694 0 -1446.4938 37.116776 237863.9 15000 254.16048 -1513.27 0 -1447.5972 -69.568834 239615.28 Loop time of 588.822 on 1 procs for 1000 steps with 2000 atoms Performance: 0.147 ns/day, 163.562 hours/ns, 1.698 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 583.45 | 583.45 | 583.45 | 0.0 | 99.09 Neigh | 2.7086 | 2.7086 | 2.7086 | 0.0 | 0.46 Comm | 1.3068 | 1.3068 | 1.3068 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.1357 | 1.1357 | 1.1357 | 0.0 | 0.19 Other | | 0.2174 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11548 ave 11548 max 11548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.08397e+06 ave 1.08397e+06 max 1.08397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1083969 Ave neighs/atom = 541.985 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.117948187822, Press = -0.344102632953222 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 254.16048 -1513.27 0 -1447.5972 -69.568834 239615.28 16000 251.28831 -1514.2469 0 -1449.3162 -54.125069 239225.1 Loop time of 592.046 on 1 procs for 1000 steps with 2000 atoms Performance: 0.146 ns/day, 164.457 hours/ns, 1.689 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 586.68 | 586.68 | 586.68 | 0.0 | 99.09 Neigh | 2.8894 | 2.8894 | 2.8894 | 0.0 | 0.49 Comm | 0.65435 | 0.65435 | 0.65435 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.2853 | 1.2853 | 1.2853 | 0.0 | 0.22 Other | | 0.534 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11550 ave 11550 max 11550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.08288e+06 ave 1.08288e+06 max 1.08288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1082880 Ave neighs/atom = 541.44 Neighbor list builds = 6 Dangerous builds = 0 238439.186466009 ALL DONE Total wall time: 3:05:27 3350402559 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 307.78222 -1492.1706 0 -1412.6425 -18.975187 242089.9 17000 310.25584 -1494.6182 0 -1414.4509 7.3738287 241379.54 Loop time of 553.543 on 1 procs for 1000 steps with 2000 atoms Performance: 0.156 ns/day, 153.762 hours/ns, 1.807 timesteps/s 52.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 549.04 | 549.04 | 549.04 | 0.0 | 99.19 Neigh | 2.1779 | 2.1779 | 2.1779 | 0.0 | 0.39 Comm | 0.8573 | 0.8573 | 0.8573 | 0.0 | 0.15 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.0317 | 1.0317 | 1.0317 | 0.0 | 0.19 Other | | 0.4387 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11390 ave 11390 max 11390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.07266e+06 ave 1.07266e+06 max 1.07266e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1072664 Ave neighs/atom = 536.332 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.930553568486, Press = -0.0290603466961846 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 310.25584 -1494.6182 0 -1414.4509 7.3738287 241379.54 18000 306.50007 -1493.901 0 -1414.7041 -56.574812 242578.08 Loop time of 522.497 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.138 hours/ns, 1.914 timesteps/s 55.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 516.91 | 516.91 | 516.91 | 0.0 | 98.93 Neigh | 2.9998 | 2.9998 | 2.9998 | 0.0 | 0.57 Comm | 0.91456 | 0.91456 | 0.91456 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.4238 | 1.4238 | 1.4238 | 0.0 | 0.27 Other | | 0.25 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11369 ave 11369 max 11369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.0668e+06 ave 1.0668e+06 max 1.0668e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1066802 Ave neighs/atom = 533.401 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.034412702254, Press = -0.412168459912984 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 306.50007 -1493.901 0 -1414.7041 -56.574812 242578.08 19000 318.1054 -1495.4686 0 -1413.273 -20.310589 242059.65 Loop time of 488.33 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.647 hours/ns, 2.048 timesteps/s 59.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 483.43 | 483.43 | 483.43 | 0.0 | 99.00 Neigh | 2.4409 | 2.4409 | 2.4409 | 0.0 | 0.50 Comm | 0.9278 | 0.9278 | 0.9278 | 0.0 | 0.19 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 1.1979 | 1.1979 | 1.1979 | 0.0 | 0.25 Other | | 0.3307 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11484 ave 11484 max 11484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.07888e+06 ave 1.07888e+06 max 1.07888e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1078881 Ave neighs/atom = 539.441 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.080580738781, Press = 0.537644187565624 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 318.1054 -1495.4686 0 -1413.273 -20.310589 242059.65 20000 309.88363 -1496.1534 0 -1416.0823 46.667013 240544.46 Loop time of 477.834 on 1 procs for 1000 steps with 2000 atoms Performance: 0.181 ns/day, 132.732 hours/ns, 2.093 timesteps/s 60.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 473.14 | 473.14 | 473.14 | 0.0 | 99.02 Neigh | 2.7114 | 2.7114 | 2.7114 | 0.0 | 0.57 Comm | 0.64031 | 0.64031 | 0.64031 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.0968 | 1.0968 | 1.0968 | 0.0 | 0.23 Other | | 0.2478 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11459 ave 11459 max 11459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.07253e+06 ave 1.07253e+06 max 1.07253e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1072534 Ave neighs/atom = 536.267 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.963398824515, Press = -0.287327540729243 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 309.88363 -1496.1534 0 -1416.0823 46.667013 240544.46 21000 312.94825 -1490.7601 0 -1409.897 -27.162767 242555.21 Loop time of 446.289 on 1 procs for 1000 steps with 2000 atoms Performance: 0.194 ns/day, 123.969 hours/ns, 2.241 timesteps/s 64.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 442.41 | 442.41 | 442.41 | 0.0 | 99.13 Neigh | 1.9883 | 1.9883 | 1.9883 | 0.0 | 0.45 Comm | 0.54713 | 0.54713 | 0.54713 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.97753 | 0.97753 | 0.97753 | 0.0 | 0.22 Other | | 0.3656 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11470 ave 11470 max 11470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.071e+06 ave 1.071e+06 max 1.071e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1070998 Ave neighs/atom = 535.499 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.936936387644, Press = 0.102845343391742 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 312.94825 -1490.7601 0 -1409.897 -27.162767 242555.21 22000 318.37315 -1489.5143 0 -1407.2495 41.623901 241493.31 Loop time of 432.091 on 1 procs for 1000 steps with 2000 atoms Performance: 0.200 ns/day, 120.025 hours/ns, 2.314 timesteps/s 67.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 428.04 | 428.04 | 428.04 | 0.0 | 99.06 Neigh | 2.4606 | 2.4606 | 2.4606 | 0.0 | 0.57 Comm | 0.62181 | 0.62181 | 0.62181 | 0.0 | 0.14 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.68483 | 0.68483 | 0.68483 | 0.0 | 0.16 Other | | 0.2801 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11460 ave 11460 max 11460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.07271e+06 ave 1.07271e+06 max 1.07271e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1072709 Ave neighs/atom = 536.355 Neighbor list builds = 6 Dangerous builds = 0 241715.867402709 ALL DONE Total wall time: 3:53:35 2:48