LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.06464 6.06464 6.06464 Created orthogonal box = (0 0 0) to (60.6464 60.6464 60.6464) 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 = 33.3812 ghost atom cutoff = 33.3812 binsize = 16.6906, bins = 4 4 4 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) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -1615.9122 0 -1545.3327 337.97271 223057.09 1000 250.87114 -1518.9525 0 -1454.1296 68.756005 236081.57 Loop time of 1691.31 on 1 procs for 1000 steps with 2000 atoms Performance: 0.051 ns/day, 469.809 hours/ns, 0.591 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1680.1 | 1680.1 | 1680.1 | 0.0 | 99.34 Neigh | 7.4371 | 7.4371 | 7.4371 | 0.0 | 0.44 Comm | 2.0616 | 2.0616 | 2.0616 | 0.0 | 0.12 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.4575 | 1.4575 | 1.4575 | 0.0 | 0.09 Other | | 0.227 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.98327e+06 ave 1.98327e+06 max 1.98327e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1983272 Ave neighs/atom = 991.636 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) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 250.87114 -1518.9525 0 -1454.1296 68.756005 236081.57 2000 266.60017 -1528.1293 0 -1459.2422 12.828517 236267.45 Loop time of 1527.25 on 1 procs for 1000 steps with 2000 atoms Performance: 0.057 ns/day, 424.237 hours/ns, 0.655 timesteps/s 35.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1516 | 1516 | 1516 | 0.0 | 99.26 Neigh | 7.7625 | 7.7625 | 7.7625 | 0.0 | 0.51 Comm | 1.2563 | 1.2563 | 1.2563 | 0.0 | 0.08 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.2599 | 1.2599 | 1.2599 | 0.0 | 0.08 Other | | 0.9815 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15723 ave 15723 max 15723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.98907e+06 ave 1.98907e+06 max 1.98907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1989066 Ave neighs/atom = 994.533 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) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 266.60017 -1528.1293 0 -1459.2422 12.828517 236267.45 3000 276.86668 -1537.9867 0 -1466.4468 -5.4998459 235863.58 Loop time of 1663.23 on 1 procs for 1000 steps with 2000 atoms Performance: 0.052 ns/day, 462.007 hours/ns, 0.601 timesteps/s 33.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1652.9 | 1652.9 | 1652.9 | 0.0 | 99.38 Neigh | 6.9632 | 6.9632 | 6.9632 | 0.0 | 0.42 Comm | 1.3918 | 1.3918 | 1.3918 | 0.0 | 0.08 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 1.3959 | 1.3959 | 1.3959 | 0.0 | 0.08 Other | | 0.5803 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15700 ave 15700 max 15700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.0011e+06 ave 2.0011e+06 max 2.0011e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2001096 Ave neighs/atom = 1000.55 Neighbor list builds = 5 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) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 276.86668 -1537.9867 0 -1466.4468 -5.4998459 235863.58 4000 281.76823 -1539.6265 0 -1466.8201 45.293062 235008.02 Loop time of 1500.96 on 1 procs for 1000 steps with 2000 atoms Performance: 0.058 ns/day, 416.934 hours/ns, 0.666 timesteps/s 36.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1491.8 | 1491.8 | 1491.8 | 0.0 | 99.39 Neigh | 6.5071 | 6.5071 | 6.5071 | 0.0 | 0.43 Comm | 0.70588 | 0.70588 | 0.70588 | 0.0 | 0.05 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.6182 | 1.6182 | 1.6182 | 0.0 | 0.11 Other | | 0.3718 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.99991e+06 ave 1.99991e+06 max 1.99991e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1999907 Ave neighs/atom = 999.953 Neighbor list builds = 5 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) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 281.76823 -1539.6265 0 -1466.8201 45.293062 235008.02 5000 273.18091 -1538.776 0 -1468.1885 54.802425 234624.19 Loop time of 1396.9 on 1 procs for 1000 steps with 2000 atoms Performance: 0.062 ns/day, 388.029 hours/ns, 0.716 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 | 1387.2 | 1387.2 | 1387.2 | 0.0 | 99.31 Neigh | 6.7925 | 6.7925 | 6.7925 | 0.0 | 0.49 Comm | 1.0252 | 1.0252 | 1.0252 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.5254 | 1.5254 | 1.5254 | 0.0 | 0.11 Other | | 0.3123 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15593 ave 15593 max 15593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.00179e+06 ave 2.00179e+06 max 2.00179e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2001789 Ave neighs/atom = 1000.89 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 274.62926486564, Press = 45.3590095910968 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 273.18091 -1538.776 0 -1468.1885 54.802425 234624.19 6000 272.27325 -1537.653 0 -1467.3 -22.155742 236037.17 Loop time of 1250.88 on 1 procs for 1000 steps with 2000 atoms Performance: 0.069 ns/day, 347.468 hours/ns, 0.799 timesteps/s 44.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1243.6 | 1243.6 | 1243.6 | 0.0 | 99.41 Neigh | 4.7743 | 4.7743 | 4.7743 | 0.0 | 0.38 Comm | 0.98225 | 0.98225 | 0.98225 | 0.0 | 0.08 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.16 | 1.16 | 1.16 | 0.0 | 0.09 Other | | 0.4082 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.99508e+06 ave 1.99508e+06 max 1.99508e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1995081 Ave neighs/atom = 997.54 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.126854511817, Press = 4.19231455652428 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 272.27325 -1537.653 0 -1467.3 -22.155742 236037.17 7000 270.24837 -1540.7978 0 -1470.968 -28.363966 235786.75 Loop time of 1153.93 on 1 procs for 1000 steps with 2000 atoms Performance: 0.075 ns/day, 320.535 hours/ns, 0.867 timesteps/s 47.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1146.5 | 1146.5 | 1146.5 | 0.0 | 99.36 Neigh | 4.4066 | 4.4066 | 4.4066 | 0.0 | 0.38 Comm | 1.4434 | 1.4434 | 1.4434 | 0.0 | 0.13 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.0594 | 1.0594 | 1.0594 | 0.0 | 0.09 Other | | 0.4691 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.00719e+06 ave 2.00719e+06 max 2.00719e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2007190 Ave neighs/atom = 1003.6 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 272.905198545252, Press = 4.23748259173651 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 270.24837 -1540.7978 0 -1470.968 -28.363966 235786.75 8000 267.37551 -1539.4124 0 -1470.3249 -24.141484 235888.53 Loop time of 1313.87 on 1 procs for 1000 steps with 2000 atoms Performance: 0.066 ns/day, 364.964 hours/ns, 0.761 timesteps/s 41.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1305.2 | 1305.2 | 1305.2 | 0.0 | 99.34 Neigh | 6.0021 | 6.0021 | 6.0021 | 0.0 | 0.46 Comm | 1.2141 | 1.2141 | 1.2141 | 0.0 | 0.09 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 1.1889 | 1.1889 | 1.1889 | 0.0 | 0.09 Other | | 0.2826 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.00216e+06 ave 2.00216e+06 max 2.00216e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2002157 Ave neighs/atom = 1001.08 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.158110833877, Press = 2.37770988598415 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 267.37551 -1539.4124 0 -1470.3249 -24.141484 235888.53 9000 271.54006 -1539.2126 0 -1469.0491 -0.96258566 235579.78 Loop time of 1275.45 on 1 procs for 1000 steps with 2000 atoms Performance: 0.068 ns/day, 354.291 hours/ns, 0.784 timesteps/s 43.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1267.3 | 1267.3 | 1267.3 | 0.0 | 99.36 Neigh | 5.1475 | 5.1475 | 5.1475 | 0.0 | 0.40 Comm | 1.3318 | 1.3318 | 1.3318 | 0.0 | 0.10 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.3274 | 1.3274 | 1.3274 | 0.0 | 0.10 Other | | 0.3085 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.00178e+06 ave 2.00178e+06 max 2.00178e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2001785 Ave neighs/atom = 1000.89 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 272.868891445353, Press = 1.7689820202715 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 271.54006 -1539.2126 0 -1469.0491 -0.96258566 235579.78 10000 271.40963 -1538.6568 0 -1468.527 72.637462 234361.04 Loop time of 1240.08 on 1 procs for 1000 steps with 2000 atoms Performance: 0.070 ns/day, 344.465 hours/ns, 0.806 timesteps/s 44.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1231.7 | 1231.7 | 1231.7 | 0.0 | 99.33 Neigh | 5.5454 | 5.5454 | 5.5454 | 0.0 | 0.45 Comm | 1.2804 | 1.2804 | 1.2804 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.2122 | 1.2122 | 1.2122 | 0.0 | 0.10 Other | | 0.3246 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.0095e+06 ave 2.0095e+06 max 2.0095e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2009501 Ave neighs/atom = 1004.75 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 272.791720387591, Press = 1.83805286407215 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 271.40963 -1538.6568 0 -1468.527 72.637462 234361.04 11000 264.23633 -1539.9823 0 -1471.706 28.904116 234801.9 Loop time of 1239.01 on 1 procs for 1000 steps with 2000 atoms Performance: 0.070 ns/day, 344.168 hours/ns, 0.807 timesteps/s 44.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1230 | 1230 | 1230 | 0.0 | 99.28 Neigh | 6.1653 | 6.1653 | 6.1653 | 0.0 | 0.50 Comm | 1.2506 | 1.2506 | 1.2506 | 0.0 | 0.10 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.1493 | 1.1493 | 1.1493 | 0.0 | 0.09 Other | | 0.4083 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.99423e+06 ave 1.99423e+06 max 1.99423e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1994232 Ave neighs/atom = 997.116 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 272.894255275403, Press = -0.198441322133694 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 264.23633 -1539.9823 0 -1471.706 28.904116 234801.9 12000 275.04331 -1539.5075 0 -1468.4388 -66.379804 236720.12 Loop time of 1220 on 1 procs for 1000 steps with 2000 atoms Performance: 0.071 ns/day, 338.890 hours/ns, 0.820 timesteps/s 45.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1211.6 | 1211.6 | 1211.6 | 0.0 | 99.31 Neigh | 5.9684 | 5.9684 | 5.9684 | 0.0 | 0.49 Comm | 0.96456 | 0.96456 | 0.96456 | 0.0 | 0.08 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.2422 | 1.2422 | 1.2422 | 0.0 | 0.10 Other | | 0.2092 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15563 ave 15563 max 15563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.9867e+06 ave 1.9867e+06 max 1.9867e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1986704 Ave neighs/atom = 993.352 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 272.61195663375, Press = 0.259076863721002 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 275.04331 -1539.5075 0 -1468.4388 -66.379804 236720.12 13000 268.73757 -1539.6254 0 -1470.186 -26.826123 235890.66 Loop time of 1162.24 on 1 procs for 1000 steps with 2000 atoms Performance: 0.074 ns/day, 322.844 hours/ns, 0.860 timesteps/s 47.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1154.8 | 1154.8 | 1154.8 | 0.0 | 99.36 Neigh | 4.6757 | 4.6757 | 4.6757 | 0.0 | 0.40 Comm | 1.3482 | 1.3482 | 1.3482 | 0.0 | 0.12 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.1607 | 1.1607 | 1.1607 | 0.0 | 0.10 Other | | 0.2716 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.00122e+06 ave 2.00122e+06 max 2.00122e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2001223 Ave neighs/atom = 1000.61 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 272.695152641982, Press = 0.667572309967326 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 268.73757 -1539.6254 0 -1470.186 -26.826123 235890.66 14000 271.19468 -1538.1656 0 -1468.0913 -22.136729 236045.48 Loop time of 1128.73 on 1 procs for 1000 steps with 2000 atoms Performance: 0.077 ns/day, 313.537 hours/ns, 0.886 timesteps/s 48.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1121.1 | 1121.1 | 1121.1 | 0.0 | 99.33 Neigh | 4.7586 | 4.7586 | 4.7586 | 0.0 | 0.42 Comm | 1.0911 | 1.0911 | 1.0911 | 0.0 | 0.10 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.4298 | 1.4298 | 1.4298 | 0.0 | 0.13 Other | | 0.32 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15565 ave 15565 max 15565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.99569e+06 ave 1.99569e+06 max 1.99569e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1995690 Ave neighs/atom = 997.845 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 272.755147013965, Press = 0.455218622363314 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 271.19468 -1538.1656 0 -1468.0913 -22.136729 236045.48 15000 270.49329 -1535.635 0 -1465.7419 -7.9912667 235976.9 Loop time of 1034.02 on 1 procs for 1000 steps with 2000 atoms Performance: 0.084 ns/day, 287.227 hours/ns, 0.967 timesteps/s 53.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1027.6 | 1027.6 | 1027.6 | 0.0 | 99.38 Neigh | 4.0665 | 4.0665 | 4.0665 | 0.0 | 0.39 Comm | 0.74955 | 0.74955 | 0.74955 | 0.0 | 0.07 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 1.2596 | 1.2596 | 1.2596 | 0.0 | 0.12 Other | | 0.3597 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.99289e+06 ave 1.99289e+06 max 1.99289e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1992887 Ave neighs/atom = 996.443 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 272.798718360282, Press = 0.301235304529427 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 270.49329 -1535.635 0 -1465.7419 -7.9912667 235976.9 16000 273.06245 -1540.9749 0 -1470.418 -35.962727 236053.49 Loop time of 968.107 on 1 procs for 1000 steps with 2000 atoms Performance: 0.089 ns/day, 268.919 hours/ns, 1.033 timesteps/s 56.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 961.65 | 961.65 | 961.65 | 0.0 | 99.33 Neigh | 4.2357 | 4.2357 | 4.2357 | 0.0 | 0.44 Comm | 1.0208 | 1.0208 | 1.0208 | 0.0 | 0.11 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.9464 | 0.9464 | 0.9464 | 0.0 | 0.10 Other | | 0.252 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15543 ave 15543 max 15543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.00004e+06 ave 2.00004e+06 max 2.00004e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2000041 Ave neighs/atom = 1000.02 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 272.919364701437, Press = 0.468642724166885 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 273.06245 -1540.9749 0 -1470.418 -35.962727 236053.49 17000 269.40239 -1538.2334 0 -1468.6223 -40.114257 236319.26 Loop time of 860.088 on 1 procs for 1000 steps with 2000 atoms Performance: 0.100 ns/day, 238.913 hours/ns, 1.163 timesteps/s 63.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 855 | 855 | 855 | 0.0 | 99.41 Neigh | 3.3122 | 3.3122 | 3.3122 | 0.0 | 0.39 Comm | 0.76449 | 0.76449 | 0.76449 | 0.0 | 0.09 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.81882 | 0.81882 | 0.81882 | 0.0 | 0.10 Other | | 0.1936 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.00586e+06 ave 2.00586e+06 max 2.00586e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2005865 Ave neighs/atom = 1002.93 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 272.91378841504, Press = 0.939995380131441 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 269.40239 -1538.2334 0 -1468.6223 -40.114257 236319.26 18000 269.14602 -1540.1946 0 -1470.6496 18.225785 235127.65 Loop time of 758.595 on 1 procs for 1000 steps with 2000 atoms Performance: 0.114 ns/day, 210.721 hours/ns, 1.318 timesteps/s 72.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 753.47 | 753.47 | 753.47 | 0.0 | 99.32 Neigh | 3.7123 | 3.7123 | 3.7123 | 0.0 | 0.49 Comm | 0.62875 | 0.62875 | 0.62875 | 0.0 | 0.08 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.63448 | 0.63448 | 0.63448 | 0.0 | 0.08 Other | | 0.1525 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15533 ave 15533 max 15533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.00318e+06 ave 2.00318e+06 max 2.00318e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2003178 Ave neighs/atom = 1001.59 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 272.962953357793, Press = 0.681712178577389 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 269.14602 -1540.1946 0 -1470.6496 18.225785 235127.65 19000 273.4556 -1538.5156 0 -1467.8571 17.49674 235365 Loop time of 758.987 on 1 procs for 1000 steps with 2000 atoms Performance: 0.114 ns/day, 210.830 hours/ns, 1.318 timesteps/s 72.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 753.9 | 753.9 | 753.9 | 0.0 | 99.33 Neigh | 3.09 | 3.09 | 3.09 | 0.0 | 0.41 Comm | 0.78276 | 0.78276 | 0.78276 | 0.0 | 0.10 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.0445 | 1.0445 | 1.0445 | 0.0 | 0.14 Other | | 0.1741 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15561 ave 15561 max 15561 min Histogram: 1 0 0 0 1 0 0 0 0 0 0 0 0 0 Neighs: 1.99742e+06 ave 1.99742e+06 max 1.99742e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1997421 Ave neighs/atom = 998.711 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.408253883204, Press = 0.18220869241173 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 289.45848 -1533.3829 0 -1458.5894 73.19702 235242.73 20000 289.37017 -1531.4661 0 -1456.6954 -36.784908 237302.33 Loop time of 740.588 on 1 procs for 1000 steps with 2000 atoms Performance: 0.117 ns/day, 205.719 hours/ns, 1.350 timesteps/s 72.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 735.38 | 735.38 | 735.38 | 0.0 | 99.30 Neigh | 3.7321 | 3.7321 | 3.7321 | 0.0 | 0.50 Comm | 0.53945 | 0.53945 | 0.53945 | 0.0 | 0.07 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.55184 | 0.55184 | 0.55184 | 0.0 | 0.07 Other | | 0.3811 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.98074e+06 ave 1.98074e+06 max 1.98074e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1980737 Ave neighs/atom = 990.369 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.392828896762, Press = 0.321327153182946 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 289.37017 -1531.4661 0 -1456.6954 -36.784908 237302.33 21000 304.26019 -1533.9061 0 -1455.288 2.55121 236640.81 Loop time of 701.287 on 1 procs for 1000 steps with 2000 atoms Performance: 0.123 ns/day, 194.802 hours/ns, 1.426 timesteps/s 76.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 696.66 | 696.66 | 696.66 | 0.0 | 99.34 Neigh | 3.0614 | 3.0614 | 3.0614 | 0.0 | 0.44 Comm | 0.6865 | 0.6865 | 0.6865 | 0.0 | 0.10 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.63071 | 0.63071 | 0.63071 | 0.0 | 0.09 Other | | 0.2473 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15577 ave 15577 max 15577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.99246e+06 ave 1.99246e+06 max 1.99246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1992458 Ave neighs/atom = 996.229 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.315778183421, Press = 0.609939769265906 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 304.26019 -1533.9061 0 -1455.288 2.55121 236640.81 22000 293.25417 -1533.9407 0 -1458.1664 36.680958 235888.82 Loop time of 613.817 on 1 procs for 1000 steps with 2000 atoms Performance: 0.141 ns/day, 170.505 hours/ns, 1.629 timesteps/s 87.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 609.83 | 609.83 | 609.83 | 0.0 | 99.35 Neigh | 2.6547 | 2.6547 | | 3.2707 | 3.2707 | 0.0 | 0.52 Comm | 0.70502 | 0.70502 | 0.70502 | 0.0 | 0.11 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.59445 | 0.59445 | 0.59445 | 0.0 | 0.09 Other | | 0.1534 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15457 ave 15457 max 15457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.97803e+06 ave 1.97803e+06 max 1.97803e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1978030 Ave neighs/atom = 989.015 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.628246131883, Press = 0.0526821816390089 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 329.97403 -1519.497 0 -1434.2347 55.332092 237809.5 23000 338.9256 -1515.7452 0 -1428.1699 1.1829687 239428.57 Loop time of 612.376 on 1 procs for 1000 steps with 2000 atoms Performance: 0.141 ns/day, 170.104 hours/ns, 1.633 timesteps/s 86.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 607.89 | 607.89 | 607.89 | 0.0 | 99.27 Neigh | 2.9799 | 2.9799 | 2.9799 | 0.0 | 0.49 Comm | 0.63166 | 0.63166 | 0.63166 | 0.0 | 0.10 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.75025 | 0.75025 | 0.75025 | 0.0 | 0.12 Other | | 0.1249 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15441 ave 15441 max 15441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.9651e+06 ave 1.9651e+06 max 1.9651e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1965098 Ave neighs/atom = 982.549 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.686340627513, Press = -0.206390249138929 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 338.9256 -1515.7452 0 -1428.1699 1.1829687 239428.57 24000 333.37752 -1518.9756 0 -1432.8338 120.90863 236800.49 Loop time of 561.176 on 1 procs for 1000 steps with 2000 atoms Performance: 0.154 ns/day, 155.882 hours/ns, 1.782 timesteps/s 94.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 556.86 | 556.86 | 556.86 | 0.0 | 99.23 Neigh | 2.9741 | 2.9741 | 2.9741 | 0.0 | 0.53 Comm | 0.47244 | 0.47244 | 0.47244 | 0.0 | 0.08 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.55809 | 0.55809 | 0.55809 | 0.0 | 0.10 Other | | 0.3125 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15533 ave 15533 max 15533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.98171e+06 ave 1.98171e+06 max 1.98171e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1981712 Ave neighs/atom = 990.856 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.681490375647, Press = -0.284544666814984 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 333.37752 -1518.9756 0 -1432.8338 120.90863 236800.49 25000 327.05522 -1515.3267 0 -1430.8185 -105.60931 241083.41 Loop time of 485.612 on 1 procs for 1000 steps with 2000 atoms Performance: 0.178 ns/day, 134.892 hours/ns, 2.059 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 481.68 | 481.68 | 481.68 | 0.0 | 99.19 Neigh | 2.8169 | 2.8169 | 2.8169 | 0.0 | 0.58 Comm | 0.50916 | 0.50916 | 0.50916 | 0.0 | 0.10 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.4324 | 0.4324 | 0.4324 | 0.0 | 0.09 Other | | 0.1776 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15397 ave 15397 max 15397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.94908e+06 ave 1.94908e+06 max 1.94908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1949080 Ave neighs/atom = 974.54 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 333.729070191708, Press = -0.248790880687918 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 327.05522 -1515.3267 0 -1430.8185 -105.60931 241083.41 26000 330.05842 -1515.5668 0 -1430.2827 6.8891246 239021.93 Loop time of 469.031 on 1 procs for 1000 steps with 2000 atoms Performance: 0.184 ns/day, 130.286 hours/ns, 2.132 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 465.49 | 465.49 | 465.49 | 0.0 | 99.25 Neigh | 2.3663 | 2.3663 | 2.3663 | 0.0 | 0.50 Comm | 0.64454 | 0.64454 | 0.64454 | 0.0 | 0.14 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.33474 | 0.33474 | 0.33474 | 0.0 | 0.07 Other | | 0.1902 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.97219e+06 ave 1.97219e+06 max 1.97219e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1972192 Ave neighs/atom = 986.096 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.686516480891, Press = -0.0090106035021784 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 330.05842 -1515.5668 0 -1430.2827 6.8891246 239021.93 27000 329.64215 -1517.3867 0 -1432.2101 21.529859 238574.06 Loop time of 467.666 on 1 procs for 1000 steps with 2000 atoms Performance: 0.185 ns/day, 129.907 hours/ns, 2.138 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 464.2 | 464.2 | 464.2 | 0.0 | 99.26 Neigh | 2.3479 | 2.3479 | 2.3479 | 0.0 | 0.50 Comm | 0.47645 | 0.47645 | 0.47645 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46389 | 0.46389 | 0.46389 | 0.0 | 0.10 Other | | 0.1769 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15429 ave 15429 max 15429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.96569e+06 ave 1.96569e+06 max 1.96569e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1965693 Ave neighs/atom = 982.846 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.647739889172, Press = -0.309552123374579 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 329.64215 -1517.3867 0 -1432.2101 21.529859 238574.06 28000 333.0771 -1515.3493 0 -1429.2852 -8.3930028 239431.94 Loop time of 469.266 on 1 procs for 1000 steps with 2000 atoms Performance: 0.184 ns/day, 130.352 hours/ns, 2.131 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 465.89 | 465.89 | 465.89 | 0.0 | 99.28 Neigh | 2.3451 | 2.3451 | 2.3451 | 0.0 | 0.50 Comm | 0.43586 | 0.43586 | 0.43586 | 0.0 | 0.09 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.41364 | 0.41364 | 0.41364 | 0.0 | 0.09 Other | | 0.1857 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15453 ave 15453 max 15453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.9676e+06 ave 1.9676e+06 max 1.9676e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1967604 Ave neighs/atom = 983.802 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.642379932079, Press = -0.024859231265084 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 333.0771 -1515.3493 0 -1429.2852 -8.3930028 239431.94 29000 333.80968 -1516.1677 0 -1429.9143 55.341946 238284.39 Loop time of 470.016 on 1 procs for 1000 steps with 2000 atoms Performance: 0.184 ns/day, 130.560 hours/ns, 2.128 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 466.42 | 466.42 | 466.42 | 0.0 | 99.24 Neigh | 2.4425 | 2.4425 | 2.4425 | 0.0 | 0.52 Comm | 0.47066 | 0.47066 | 0.47066 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.53487 | 0.53487 | 0.53487 | 0.0 | 0.11 Other | | 0.1461 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15499 ave 15499 max 15499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.96756e+06 ave 1.96756e+06 max 1.96756e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1967565 Ave neighs/atom = 983.783 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.655969704869, Press = -0.324041470248279 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 333.80968 -1516.1677 0 -1429.9143 55.341946 238284.39 30000 330.65938 -1518.7413 0 -1433.3019 -31.482698 239342.14 Loop time of 435.336 on 1 procs for 1000 steps with 2000 atoms Performance: 0.198 ns/day, 120.927 hours/ns, 2.297 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 432.03 | 432.03 | 432.03 | 0.0 | 99.24 Neigh | 2.2166 | 2.2166 | 2.2166 | 0.0 | 0.51 Comm | 0.44483 | 0.44483 | 0.44483 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.49394 | 0.49394 | 0.49394 | 0.0 | 0.11 Other | | 0.15 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15453 ave 15453 max 15453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.96513e+06 ave 1.96513e+06 max 1.96513e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1965134 Ave neighs/atom = 982.567 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.640727620122, Press = -0.255132774324462 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 330.65938 -1518.7413 0 -1433.3019 -31.482698 239342.14 31000 338.07046 -1517.9662 0 -1430.6118 41.646389 238353.41 Loop time of 420.42 on 1 procs for 1000 steps with 2000 atoms Performance: 0.206 ns/day, 116.783 hours/ns, 2.379 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 417.11 | 417.11 | 417.11 | 0.0 | 99.21 Neigh | 2.1538 | 2.1538 | 2.1538 | 0.0 | 0.51 Comm | 0.63722 | 0.63722 | 0.63722 | 0.0 | 0.15 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.40887 | 0.40887 | 0.40887 | 0.0 | 0.10 Other | | 0.113 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15531 ave 15531 max 15531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.98331e+06 ave 1.98331e+06 max 1.98331e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1983307 Ave neighs/atom = 991.654 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.606003226622, Press = 0.203915086967523 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 338.07046 -1517.9662 0 -1430.6118 41.646389 238353.41 32000 347.92339 -1516.2217 0 -1426.3215 9.2726614 239297.79 Loop time of 416.617 on 1 procs for 1000 steps with 2000 atoms Performance: 0.207 ns/day, 115.727 hours/ns, 2.400 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 413.26 | 413.26 | 413.26 | 0.0 | 99.19 Neigh | 2.4486 | 2.4486 | 2.4486 | 0.0 | 0.59 Comm | 0.37943 | 0.37943 | 0.37943 | 0.0 | 0.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.43719 | 0.43719 | 0.43719 | 0.0 | 0.10 Other | | 0.09202 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.9623e+06 ave 1.9623e+06 max 1.9623e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1962298 Ave neighs/atom = 981.149 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 333.565511008451, Press = -0.449415543583171 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 347.92339 -1516.2217 0 -1426.3215 9.2726614 239297.79 33000 342.19303 -1517.8951 0 -1429.4755 -21.208003 239497.54 Loop time of 416.042 on 1 procs for 1000 steps with 2000 atoms Performance: 0.208 ns/day, 115.567 hours/ns, 2.404 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 412.63 | 412.63 | 412.63 | 0.0 | 99.18 Neigh | 2.4871 | 2.4871 | 2.4871 | 0.0 | 0.60 Comm | 0.33482 | 0.33482 | 0.33482 | 0.0 | 0.08 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43678 | 0.43678 | 0.43678 | 0.0 | 0.10 Other | | 0.1535 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15515 ave 15515 max 15515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.96237e+06 ave 1.96237e+06 max 1.96237e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1962372 Ave neighs/atom = 981.186 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 333.576792980946, Press = 0.139851382391456 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 342.19303 -1517.8951 0 -1429.4755 -21.208003 239497.54 34000 334.17836 -1518.7509 0 -1432.4022 71.487255 237631.87 Loop time of 369.025 on 1 procs for 1000 steps with 2000 atoms Performance: 0.234 ns/day, 102.507 hours/ns, 2.710 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 366.33 | 366.33 | 366.33 | 0.0 | 99.27 Neigh | 1.8438 | 1.8438 | 1.8438 | 0.0 | 0.50 Comm | 0.39159 | 0.39159 | 0.39159 | 0.0 | 0.11 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.36749 | 0.36749 | 0.36749 | 0.0 | 0.10 Other | | 0.09613 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.97084e+06 ave 1.97084e+06 max 1.97084e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1970842 Ave neighs/atom = 985.421 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.643868068015, Press = -0.23012681384068 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 334.17836 -1518.7509 0 -1432.4022 71.487255 237631.87 35000 334.40233 -1518.3669 0 -1431.9603 -48.749456 239824.27 Loop time of 337.22 on 1 procs for 1000 steps with 2000 atoms Performance: 0.256 ns/day, 93.672 hours/ns, 2.965 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 334.72 | 334.72 | 334.72 | 0.0 | 99.26 Neigh | 1.7272 | 1.7272 | 1.7272 | 0.0 | 0.51 Comm | 0.31314 | 0.31314 | 0.31314 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39972 | 0.39972 | 0.39972 | 0.0 | 0.12 Other | | 0.063 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15525 ave 15525 max 15525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.96611e+06 ave 1.96611e+06 max 1.96611e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1966110 Ave neighs/atom = 983.055 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.519218532231, Press = -0.0739016112527475 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 334.40233 -1518.3669 0 -1431.9603 -48.749456 239824.27 36000 336.31264 -1514.3938 0 -1427.4936 21.076806 239020.18 Loop time of 337.439 on 1 procs for 1000 steps with 2000 atoms Performance: 0.256 ns/day, 93.733 hours/ns, 2.963 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 335.04 | 335.04 | 335.04 | 0.0 | 99.29 Neigh | 1.7227 | 1.7227 | 1.7227 | 0.0 | 0.51 Comm | 0.31822 | 0.31822 | 0.31822 | 0.0 | 0.09 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.26028 | 0.26028 | 0.26028 | 0.0 | 0.08 Other | | 0.09991 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15528 ave 15528 max 15528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.96856e+06 ave 1.96856e+06 max 1.96856e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1968555 Ave neighs/atom = 984.278 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.549273875005, Press = -0.074653779233372 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 336.31264 -1514.3938 0 -1427.4936 21.076806 239020.18 37000 328.14492 -1519.5793 0 -1434.7896 -35.894239 239330.1 Loop time of 337.65 on 1 procs for 1000 steps with 2000 atoms Performance: 0.256 ns/day, 93.792 hours/ns, 2.962 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 335.04 | 335.04 | 335.04 | 0.0 | 99.23 Neigh | 1.7262 | 1.7262 | 1.7262 | 0.0 | 0.51 Comm | 0.40326 | 0.40326 | 0.40326 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35491 | 0.35491 | 0.35491 | 0.0 | 0.11 Other | | 0.1283 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.96498e+06 ave 1.96498e+06 max 1.96498e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1964975 Ave neighs/atom = 982.487 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.512017997741, Press = -0.258136993019476 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 328.14492 -1519.5793 0 -1434.7896 -35.894239 239330.1 38000 336.41053 -1516.2973 0 -1429.3719 -50.165391 240059.6 Loop time of 338.575 on 1 procs for 1000 steps with 2000 atoms Performance: 0.255 ns/day, 94.049 hours/ns, 2.954 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 336.08 | 336.08 | 336.08 | 0.0 | 99.26 Neigh | 1.7028 | 1.7028 | 1.7028 | 0.0 | 0.50 Comm | 0.2399 | 0.2399 | 0.2399 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41599 | 0.41599 | 0.41599 | 0.0 | 0.12 Other | | 0.1324 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.98329e+06 ave 1.98329e+06 max 1.98329e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1983290 Ave neighs/atom = 991.645 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.503420600458, Press = 0.269971548765945 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 336.41053 -1516.2973 0 -1429.3719 -50.165391 240059.6 39000 329.19105 -1514.7537 0 -1429.6937 61.579811 238139 Loop time of 337.417 on 1 procs for 1000 steps with 2000 atoms Performance: 0.256 ns/day, 93.727 hours/ns, 2.964 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 334.68 | 334.68 | 334.68 | 0.0 | 99.19 Neigh | 2.0126 | 2.0126 | 2.0126 | 0.0 | 0.60 Comm | 0.24841 | 0.24841 | 0.24841 | 0.0 | 0.07 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.37123 | 0.37123 | 0.37123 | 0.0 | 0.11 Other | | 0.1084 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15529 ave 15529 max 15529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.97169e+06 ave 1.97169e+06 max 1.97169e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1971693 Ave neighs/atom = 985.846 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 333.473877175908, Press = -0.254478260413547 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 329.19105 -1514.7537 0 -1429.6937 61.579811 238139 40000 323.65415 -1516.6542 0 -1433.0249 -43.875141 239699.06 Loop time of 338.918 on 1 procs for 1000 steps with 2000 atoms Performance: 0.255 ns/day, 94.144 hours/ns, 2.951 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 336.32 | 336.32 | 336.32 | 0.0 | 99.23 Neigh | 1.7133 | 1.7133 | 1.7133 | 0.0 | 0.51 Comm | 0.42358 | 0.42358 | 0.42358 | 0.0 | 0.12 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.35213 | 0.35213 | 0.35213 | 0.0 | 0.10 Other | | 0.108 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15449 ave 15449 max 15449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.96087e+06 ave 1.96087e+06 max 1.96087e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1960867 Ave neighs/atom = 980.433 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.469587331016, Press = -0.143996118528817 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 323.65415 -1516.6542 0 -1433.0249 -43.875141 239699.06 41000 334.60645 -1516.2127 0 -1429.7534 -31.122922 239666.18 Loop time of 337.383 on 1 procs for 1000 steps with 2000 atoms Performance: 0.256 ns/day, 93.717 hours/ns, 2.964 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 335.01 | 335.01 | 335.01 | 0.0 | 99.30 Neigh | 1.6829 | 1.6829 | 1.6829 | 0.0 | 0.50 Comm | 0.28885 | 0.28885 | 0.28885 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31021 | 0.31021 | 0.31021 | 0.0 | 0.09 Other | | 0.08768 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15389 ave 15389 max 15389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.96536e+06 ave 1.96536e+06 max 1.96536e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1965362 Ave neighs/atom = 982.681 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.432271922847, Press = 0.0039505238526828 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 334.60645 -1516.2127 0 -1429.7534 -31.122922 239666.18 42000 339.83813 -1518.5287 0 -1430.7176 55.491512 238104.91 Loop time of 337.017 on 1 procs for 1000 steps with 2000 atoms Performance: 0.256 ns/day, 93.616 hours/ns, 2.967 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 334.46 | 334.46 | 334.46 | 0.0 | 99.24 Neigh | 1.6974 | 1.6974 | 1.6974 | 0.0 | 0.50 Comm | 0.39991 | 0.39991 | 0.39991 | 0.0 | 0.12 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.33078 | 0.33078 | 0.33078 | 0.0 | 0.10 Other | | 0.1288 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15421 ave 15421 max 15421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.97654e+06 ave 1.97654e+06 max 1.97654e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1976536 Ave neighs/atom = 988.268 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.416349989431, Press = 0.00085588999153537 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 339.83813 -1518.5287 0 -1430.7176 55.491512 238104.91 43000 331.15701 -1518.8141 0 -1433.2461 -27.507898 239339.59 Loop time of 300.807 on 1 procs for 1000 steps with 2000 atoms Performance: 0.287 ns/day, 83.558 hours/ns, 3.324 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 298.66 | 298.66 | 298.66 | 0.0 | 99.28 Neigh | 1.5174 | 1.5174 | 1.5174 | 0.0 | 0.50 Comm | 0.2642 | 0.2642 | 0.2642 | 0.0 | 0.09 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.25701 | 0.25701 | 0.25701 | 0.0 | 0.09 Other | | 0.1124 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15381 ave 15381 max 15381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.95527e+06 ave 1.95527e+06 max 1.95527e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1955267 Ave neighs/atom = 977.634 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.425620103988, Press = -0.394220947837186 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 331.15701 -1518.8141 0 -1433.2461 -27.507898 239339.59 44000 340.6398 -1519.15 0 -1431.1317 -36.824403 239652.1 Loop time of 263.005 on 1 procs for 1000 steps with 2000 atoms Performance: 0.329 ns/day, 73.057 hours/ns, 3.802 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.86 | 260.86 | 260.86 | 0.0 | 99.18 Neigh | 1.5544 | 1.5544 | 1.5544 | 0.0 | 0.59 Comm | 0.23081 | 0.23081 | 0.23081 | 0.0 | 0.09 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.30075 | 0.30075 | 0.30075 | 0.0 | 0.11 Other | | 0.06272 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15469 ave 15469 max 15469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.97148e+06 ave 1.97148e+06 max 1.97148e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1971484 Ave neighs/atom = 985.742 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 333.421853018778, Press = 0.235700304833676 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 340.6398 -1519.15 0 -1431.1317 -36.824403 239652.1 45000 328.13618 -1518.8522 0 -1434.0648 66.175292 237652.28 Loop time of 261.98 on 1 procs for 1000 steps with 2000 atoms Performance: 0.330 ns/day, 72.772 hours/ns, 3.817 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.89 | 259.89 | 259.89 | 0.0 | 99.20 Neigh | 1.5368 | 1.5368 | 1.5368 | 0.0 | 0.59 Comm | 0.26829 | 0.26829 | 0.26829 | 0.0 | 0.10 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.21029 | 0.21029 | 0.21029 | 0.0 | 0.08 Other | | 0.07082 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.97944e+06 ave 1.97944e+06 max 1.97944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1979435 Ave neighs/atom = 989.717 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 333.464139780889, Press = -0.158171629707733 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 328.13618 -1518.8522 0 -1434.0648 66.175292 237652.28 46000 332.25393 -1516.2857 0 -1430.4343 -21.944063 239501.96 Loop time of 263.213 on 1 procs for 1000 steps with 2000 atoms Performance: 0.328 ns/day, 73.115 hours/ns, 3.799 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.24 | 261.24 | 261.24 | 0.0 | 99.25 Neigh | 1.3585 | 1.3585 | 1.3585 | 0.0 | 0.52 Comm | 0.22724 | 0.22724 | 0.22724 | 0.0 | 0.09 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.28475 | 0.28475 | 0.28475 | 0.0 | 0.11 Other | | 0.1037 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15475 ave 15475 max 15475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.9631e+06 ave 1.9631e+06 max 1.9631e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1963105 Ave neighs/atom = 981.553 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.488226737402, Press = -0.0941135187497792 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 332.25393 -1516.2857 0 -1430.4343 -21.944063 239501.96 47000 338.52054 -1519.6286 0 -1432.158 20.209692 238586.86 Loop time of 262.336 on 1 procs for 1000 steps with 2000 atoms Performance: 0.329 ns/day, 72.871 hours/ns, 3.812 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.44 | 260.44 | 260.44 | 0.0 | 99.28 Neigh | 1.3475 | 1.3475 | 1.3475 | 0.0 | 0.51 Comm | 0.23986 | 0.23986 | 0.23986 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23025 | 0.23025 | 0.23025 | 0.0 | 0.09 Other | | 0.07506 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15519 ave 15519 max 15519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.97377e+06 ave 1.97377e+06 max 1.97377e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1973770 Ave neighs/atom = 986.885 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.440788744993, Press = 0.0282775486244226 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 338.52054 -1519.6286 0 -1432.158 20.209692 238586.86 48000 333.29427 -1516.4523 0 -1430.332 -26.567486 239648.05 Loop time of 262.196 on 1 procs for 1000 steps with 2000 atoms Performance: 0.330 ns/day, 72.832 hours/ns, 3.814 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.25 | 260.25 | 260.25 | 0.0 | 99.26 Neigh | 1.3812 | 1.3812 | 1.3812 | 0.0 | 0.53 Comm | 0.19093 | 0.19093 | 0.19093 | 0.0 | 0.07 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.27144 | 0.27144 | 0.27144 | 0.0 | 0.10 Other | | 0.1036 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15493 ave 15493 max 15493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.96329e+06 ave 1.96329e+06 max 1.96329e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1963292 Ave neighs/atom = 981.646 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.499200342741, Press = -0.102243794315787 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 333.29427 -1516.4523 0 -1430.332 -26.567486 239648.05 49000 329.49741 -1516.7909 0 -1431.6517 42.105196 238231 Loop time of 262.206 on 1 procs for 1000 steps with 2000 atoms Performance: 0.330 ns/day, 72.835 hours/ns, 3.814 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.26 | 260.26 | 260.26 | 0.0 | 99.26 Neigh | 1.324 | 1.324 | 1.324 | 0.0 | 0.50 Comm | 0.21462 | 0.21462 | 0.21462 | 0.0 | 0.08 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.29624 | 0.29624 | 0.29624 | 0.0 | 0.11 Other | | 0.1075 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15507 ave 15507 max 15507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.97584e+06 ave 1.97584e+06 max 1.97584e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1975841 Ave neighs/atom = 987.92 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.474469494442, Press = 0.0137636870644668 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 329.49741 -1516.7909 0 -1431.6517 42.105196 238231 50000 323.19265 -1517.5663 0 -1434.0562 -48.919664 239678.18 Loop time of 262.561 on 1 procs for 1000 steps with 2000 atoms Performance: 0.329 ns/day, 72.934 hours/ns, 3.809 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.57 | 260.57 | 260.57 | 0.0 | 99.24 Neigh | 1.3348 | 1.3348 | 1.3348 | 0.0 | 0.51 Comm | 0.25661 | 0.25661 | 0.25661 | 0.0 | 0.10 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.33783 | 0.33783 | 0.33783 | 0.0 | 0.13 Other | | 0.06303 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15429 ave 15429 max 15429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.95174e+06 ave 1.95174e+06 max 1.95174e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1951736 Ave neighs/atom = 975.868 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.473058337672, Press = -0.310309089662083 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 323.19265 -1517.5663 0 -1434.0562 -48.919664 239678.18 51000 344.51664 -1514.9092 0 -1425.8892 -43.375281 240259.73 Loop time of 263.755 on 1 procs for 1000 steps with 2000 atoms Performance: 0.328 ns/day, 73.265 hours/ns, 3.791 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.65 | 261.65 | 261.65 | 0.0 | 99.20 Neigh | 1.5834 | 1.5834 | 1.5834 | 0.0 | 0.60 Comm | 0.21942 | 0.21942 | 0.21942 | 0.0 | 0.08 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2352 | 0.2352 | 0.2352 | 0.0 | 0.09 Other | | 0.06288 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15441 ave 15441 max 15441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.95582e+06 ave 1.95582e+06 max 1.95582e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1955820 Ave neighs/atom = 977.91 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 333.463205589616, Press = 0.0907524938602781 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 344.51664 -1514.9092 0 -1425.8892 -43.375281 240259.73 52000 332.73041 -1517.1898 0 -1431.2152 31.83006 238476.01 Loop time of 262.874 on 1 procs for 1000 steps with 2000 atoms Performance: 0.329 ns/day, 73.020 hours/ns, 3.804 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.9 | 260.9 | 260.9 | 0.0 | 99.25 Neigh | 1.3519 | 1.3519 | 1.3519 | 0.0 | 0.51 Comm | 0.2311 | 0.2311 | 0.2311 | 0.0 | 0.09 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.26796 | 0.26796 | 0.26796 | 0.0 | 0.10 Other | | 0.1201 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15481 ave 15481 max 15481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.96825e+06 ave 1.96825e+06 max 1.96825e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1968251 Ave neighs/atom = 984.125 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.472079631107, Press = -0.0700228367971631 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 332.73041 -1517.1898 0 -1431.2152 31.83006 238476.01 53000 331.76812 -1518.1799 0 -1432.454 -45.813753 239703.77 Loop time of 263.746 on 1 procs for 1000 steps with 2000 atoms Performance: 0.328 ns/day, 73.263 hours/ns, 3.792 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.85 | 261.85 | 261.85 | 0.0 | 99.28 Neigh | 1.3615 | 1.3615 | 1.3615 | 0.0 | 0.52 Comm | 0.20734 | 0.20734 | 0.20734 | 0.0 | 0.08 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.23928 | 0.23928 | 0.23928 | 0.0 | 0.09 Other | | 0.09209 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.9629e+06 ave 1.9629e+06 max 1.9629e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1962901 Ave neighs/atom = 981.451 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.446315912949, Press = -0.0867790202724449 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 331.76812 -1518.1799 0 -1432.454 -45.813753 239703.77 54000 333.53322 -1518.8402 0 -1432.6583 62.616395 237819.02 Loop time of 264.01 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.336 hours/ns, 3.788 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.95 | 261.95 | 261.95 | 0.0 | 99.22 Neigh | 1.3465 | 1.3465 | 1.3465 | 0.0 | 0.51 Comm | 0.29282 | 0.29282 | 0.29282 | 0.0 | 0.11 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.35355 | 0.35355 | 0.35355 | 0.0 | 0.13 Other | | 0.06705 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15509 ave 15509 max 15509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.98013e+06 ave 1.98013e+06 max 1.98013e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1980131 Ave neighs/atom = 990.066 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.432519116838, Press = 0.0158233550971485 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 333.53322 -1518.8402 0 -1432.6583 62.616395 237819.02 55000 333.23235 -1514.8398 0 -1428.7355 -80.073769 240766.82 Loop time of 263.467 on 1 procs for 1000 steps with 2000 atoms Performance: 0.328 ns/day, 73.185 hours/ns, 3.796 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.51 | 261.51 | 261.51 | 0.0 | 99.26 Neigh | 1.3269 | 1.3269 | 1.3269 | 0.0 | 0.50 Comm | 0.23926 | 0.23926 | 0.23926 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31677 | 0.31677 | 0.31677 | 0.0 | 0.12 Other | | 0.07913 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15443 ave 15443 max 15443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.95866e+06 ave 1.95866e+06 max 1.95866e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1958659 Ave neighs/atom = 979.33 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.451920576775, Press = -0.135045912269577 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 333.23235 -1514.8398 0 -1428.7355 -80.073769 240766.82 56000 336.15631 -1515.5759 0 -1428.7161 -5.9466888 239355.84 Loop time of 264.14 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.372 hours/ns, 3.786 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.87 | 261.87 | 261.87 | 0.0 | 99.14 Neigh | 1.5807 | 1.5807 | 1.5807 | 0.0 | 0.60 Comm | 0.33834 | 0.33834 | 0.33834 | 0.0 | 0.13 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.30091 | 0.30091 | 0.30091 | 0.0 | 0.11 Other | | 0.04669 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.96592e+06 ave 1.96592e+06 max 1.96592e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1965922 Ave neighs/atom = 982.961 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 333.452882924492, Press = 0.139801404958861 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 336.15631 -1515.5759 0 -1428.7161 -5.9466888 239355.84 57000 334.77543 -1519.8383 0 -1433.3353 59.5534 237727.03 Loop time of 263.462 on 1 procs for 1000 steps with 2000 atoms Performance: 0.328 ns/day, 73.184 hours/ns, 3.796 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.2 | 261.2 | 261.2 | 0.0 | 99.14 Neigh | 1.5457 | 1.5457 | 1.5457 | 0.0 | 0.59 Comm | 0.32175 | 0.32175 | 0.32175 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28003 | 0.28003 | 0.28003 | 0.0 | 0.11 Other | | 0.116 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.9722e+06 ave 1.9722e+06 max 1.9722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1972199 Ave neighs/atom = 986.1 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 333.379998253303, Press = -0.150124453292465 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 334.77543 -1519.8383 0 -1433.3353 59.5534 237727.03 58000 319.76943 -1516.8899 0 -1434.2644 -40.519923 239492.31 Loop time of 263.352 on 1 procs for 1000 steps with 2000 atoms Performance: 0.328 ns/day, 73.153 hours/ns, 3.797 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.3 | 261.3 | 261.3 | 0.0 | 99.22 Neigh | 1.3667 | 1.3667 | 1.3667 | 0.0 | 0.52 Comm | 0.33376 | 0.33376 | 0.33376 | 0.0 | 0.13 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.28422 | 0.28422 | 0.28422 | 0.0 | 0.11 Other | | 0.07072 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.96265e+06 ave 1.96265e+06 max 1.96265e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1962648 Ave neighs/atom = 981.324 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.38593180912, Press = -0.0484392442865321 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 319.76943 -1516.8899 0 -1434.2644 -40.519923 239492.31 59000 334.22642 -1519.5116 0 -1433.1505 16.810365 238495.97 Loop time of 263.362 on 1 procs for 1000 steps with 2000 atoms Performance: 0.328 ns/day, 73.156 hours/ns, 3.797 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.32 | 261.32 | 261.32 | 0.0 | 99.22 Neigh | 1.3405 | 1.3405 | 1.3405 | 0.0 | 0.51 Comm | 0.30628 | 0.30628 | 0.30628 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27586 | 0.27586 | 0.27586 | 0.0 | 0.10 Other | | 0.1204 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15549 ave 15549 max 15549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.97176e+06 ave 1.97176e+06 max 1.97176e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1971755 Ave neighs/atom = 985.878 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.392978385342, Press = -0.0673543019782588 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 334.22642 -1519.5116 0 -1433.1505 16.810365 238495.97 60000 338.85231 -1515.285 0 -1427.7286 -98.682953 241129.82 Loop time of 263.443 on 1 procs for 1000 steps with 2000 atoms Performance: 0.328 ns/day, 73.179 hours/ns, 3.796 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.44 | 261.44 | 261.44 | 0.0 | 99.24 Neigh | 1.364 | 1.364 | 1.364 | 0.0 | 0.52 Comm | 0.2394 | 0.2394 | 0.2394 | 0.0 | 0.09 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.25513 | 0.25513 | 0.25513 | 0.0 | 0.10 Other | | 0.1483 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15495 ave 15495 max 15495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.96011e+06 ave 1.96011e+06 max 1.96011e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1960108 Ave neighs/atom = 980.054 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.415391193622, Press = -0.106274809276533 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 338.85231 -1515.285 0 -1427.7286 -98.682953 241129.82 61000 330.5002 -1515.0681 0 -1429.6698 59.968721 238167.06 Loop time of 263.881 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.300 hours/ns, 3.790 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.63 | 261.63 | 261.63 | 0.0 | 99.15 Neigh | 1.5882 | 1.5882 | 1.5882 | 0.0 | 0.60 Comm | 0.34186 | 0.34186 | 0.34186 | 0.0 | 0.13 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.22687 | 0.22687 | 0.22687 | 0.0 | 0.09 Other | | 0.09132 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15513 ave 15513 max 15513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.97631e+06 ave 1.97631e+06 max 1.97631e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1976307 Ave neighs/atom = 988.154 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 333.441769170662, Press = 0.0275864865779852 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 330.5002 -1515.0681 0 -1429.6698 59.968721 238167.06 62000 330.12995 -1518.7122 0 -1433.4096 -42.855027 239587.44 Loop time of 263.313 on 1 procs for 1000 steps with 2000 atoms Performance: 0.328 ns/day, 73.143 hours/ns, 3.798 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.27 | 261.27 | 261.27 | 0.0 | 99.22 Neigh | 1.3163 | 1.3163 | 1.3163 | 0.0 | 0.50 Comm | 0.30945 | 0.30945 | 0.30945 | 0.0 | 0.12 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29658 | 0.29658 | 0.29658 | 0.0 | 0.11 Other | | 0.1243 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15407 ave 15407 max 15407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.95522e+06 ave 1.95522e+06 max 1.95522e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1955216 Ave neighs/atom = 977.608 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.416756804817, Press = -0.181049752473119 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 330.12995 -1518.7122 0 -1433.4096 -42.855027 239587.44 63000 324.44209 -1515.3675 0 -1431.5346 -19.707177 239423.47 Loop time of 263.807 on 1 procs for 1000 steps with 2000 atoms Performance: 0.328 ns/day, 73.280 hours/ns, 3.791 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.77 | 261.77 | 261.77 | 0.0 | 99.23 Neigh | 1.3403 | 1.3403 | 1.3403 | 0.0 | 0.51 Comm | 0.34571 | 0.34571 | 0.34571 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26802 | 0.26802 | 0.26802 | 0.0 | 0.10 Other | | 0.08363 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15539 ave 15539 max 15539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.96903e+06 ave 1.96903e+06 max 1.96903e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1969033 Ave neighs/atom = 984.516 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.391705074794, Press = 0.0304058691786735 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 324.44209 -1515.3675 0 -1431.5346 -19.707177 239423.47 64000 336.68165 -1517.6323 0 -1430.6368 63.199679 237902.72 Loop time of 262.701 on 1 procs for 1000 steps with 2000 atoms Performance: 0.329 ns/day, 72.973 hours/ns, 3.807 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.72 | 260.72 | 260.72 | 0.0 | 99.25 Neigh | 1.3394 | 1.3394 | 1.3394 | 0.0 | 0.51 Comm | 0.26439 | 0.26439 | 0.26439 | 0.0 | 0.10 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.30473 | 0.30473 | 0.30473 | 0.0 | 0.12 Other | | 0.07115 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15505 ave 15505 max 15505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.9685e+06 ave 1.9685e+06 max 1.9685e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1968500 Ave neighs/atom = 984.25 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.386135086727, Press = -0.0826844005721241 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 336.68165 -1517.6323 0 -1430.6368 63.199679 237902.72 65000 329.83119 -1517.4803 0 -1432.2549 -75.938049 240378.73 Loop time of 263.404 on 1 procs for 1000 steps with 2000 atoms Performance: 0.328 ns/day, 73.168 hours/ns, 3.796 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.39 | 261.39 | 261.39 | 0.0 | 99.24 Neigh | 1.3651 | 1.3651 | 1.3651 | 0.0 | 0.52 Comm | 0.23981 | 0.23981 | 0.23981 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28863 | 0.28863 | 0.28863 | 0.0 | 0.11 Other | | 0.1157 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15468 ave 15468 max 15468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.95825e+06 ave 1.95825e+06 max 1.95825e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1958251 Ave neighs/atom = 979.125 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.376347605771, Press = -0.10565898752326 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 329.83119 -1517.4803 0 -1432.2549 -75.938049 240378.73 66000 328.74195 -1518.578 0 -1433.634 11.609725 238663.3 Loop time of 263.367 on 1 procs for 1000 steps with 2000 atoms Performance: 0.328 ns/day, 73.158 hours/ns, 3.797 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.42 | 261.42 | 261.42 | 0.0 | 99.26 Neigh | 1.3548 | 1.3548 | 1.3548 | 0.0 | 0.51 Comm | 0.28856 | 0.28856 | 0.28856 | 0.0 | 0.11 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.21841 | 0.21841 | 0.21841 | 0.0 | 0.08 Other | | 0.08742 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15481 ave 15481 max 15481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.9739e+06 ave 1.9739e+06 max 1.9739e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1973897 Ave neighs/atom = 986.948 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.395855740344, Press = -0.00345742668937421 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 328.74195 -1518.578 0 -1433.634 11.609725 238663.3 67000 330.83628 -1514.0823 0 -1428.5972 9.0791063 239210.97 Loop time of 263.669 on 1 procs for 1000 steps with 2000 atoms Performance: 0.328 ns/day, 73.242 hours/ns, 3.793 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.69 | 261.69 | 261.69 | 0.0 | 99.25 Neigh | 1.3367 | 1.3367 | 1.3367 | 0.0 | 0.51 Comm | 0.21947 | 0.21947 | 0.21947 | 0.0 | 0.08 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.2966 | 0.2966 | 0.2966 | 0.0 | 0.11 Other | | 0.1244 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15483 ave 15483 max 15483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.96956e+06 ave 1.96956e+06 max 1.96956e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1969561 Ave neighs/atom = 984.78 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.369999046915, Press = 0.00780587857685907 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 330.83628 -1514.0823 0 -1428.5972 9.0791063 239210.97 68000 334.86488 -1518.4691 0 -1431.943 29.402038 238416.49 Loop time of 263.821 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.284 hours/ns, 3.790 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.93 | 261.93 | 261.93 | 0.0 | 99.28 Neigh | 1.3709 | 1.3709 | 1.3709 | 0.0 | 0.52 Comm | 0.21917 | 0.21917 | 0.21917 | 0.0 | 0.08 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.23888 | 0.23888 | 0.23888 | 0.0 | 0.09 Other | | 0.06271 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15461 ave 15461 max 15461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.96174e+06 ave 1.96174e+06 max 1.96174e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1961737 Ave neighs/atom = 980.869 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.367073606067, Press = -0.143595062987147 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.41 | 14.41 | 14.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 334.86488 -1518.4691 0 -1431.943 29.402038 238416.49 69000 336.10148 -1517.6412 0 -1430.7956 -54.499685 240063.93 Loop time of 263.973 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.326 hours/ns, 3.788 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.97 | 261.97 | 261.97 | 0.0 | 99.24 Neigh | 1.3705 | 1.3705 | 1.3705 | 0.0 | 0.52 Comm | 0.20805 | 0.20805 | 0.20805 | 0.0 | 0.08 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.34981 | 0.34981 | 0.34981 | 0.0 | 0.13 Other | | 0.07557 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15499 ave 15499 max 15499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.95969e+06 ave 1.95969e+06 max 1.95969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1959690 Ave neighs/atom = 979.845 Neighbor list builds = 6 Dangerous builds = 0 239030.777731396 ALL DONE Total wall time: 11:11:20