LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.02558 5.02558 5.02558 Created orthogonal box = (0 0 0) to (50.2558 50.2558 50.2558) 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 = 22.4472 ghost atom cutoff = 22.4472 binsize = 11.2236, 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) = 7.468 | 7.468 | 7.468 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -3537.1533 0 -3466.5738 593.934 126928.03 1000 295.5539 -3459.4747 0 -3383.1062 -227.37072 130086.37 Loop time of 1139.62 on 1 procs for 1000 steps with 2000 atoms Performance: 0.076 ns/day, 316.560 hours/ns, 0.877 timesteps/s 22.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1130.1 | 1130.1 | 1130.1 | 0.0 | 99.17 Neigh | 4.2589 | 4.2589 | 4.2589 | 0.0 | 0.37 Comm | 2.4083 | 2.4083 | 2.4083 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.2333 | 2.2333 | 2.2333 | 0.0 | 0.20 Other | | 0.6074 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10860 ave 10860 max 10860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.04195e+06 ave 1.04195e+06 max 1.04195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1041950 Ave neighs/atom = 520.975 Neighbor list builds = 4 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) = 7.472 | 7.472 | 7.472 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 295.5539 -3459.4747 0 -3383.1062 -227.37072 130086.37 2000 276.59597 -3460.6143 0 -3389.1444 161.43475 129448.22 Loop time of 1229.76 on 1 procs for 1000 steps with 2000 atoms Performance: 0.070 ns/day, 341.599 hours/ns, 0.813 timesteps/s 22.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1220.2 | 1220.2 | 1220.2 | 0.0 | 99.22 Neigh | 4.62 | 4.62 | 4.62 | 0.0 | 0.38 Comm | 1.9965 | 1.9965 | 1.9965 | 0.0 | 0.16 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 2.2509 | 2.2509 | 2.2509 | 0.0 | 0.18 Other | | 0.6899 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10898 ave 10898 max 10898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.04399e+06 ave 1.04399e+06 max 1.04399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1043988 Ave neighs/atom = 521.994 Neighbor list builds = 4 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) = 7.473 | 7.473 | 7.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 276.59597 -3460.6143 0 -3389.1444 161.43475 129448.22 3000 280.43564 -3464.7018 0 -3392.2398 -123.60756 129753.93 Loop time of 1229.25 on 1 procs for 1000 steps with 2000 atoms Performance: 0.070 ns/day, 341.458 hours/ns, 0.814 timesteps/s 22.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1217.6 | 1217.6 | 1217.6 | 0.0 | 99.05 Neigh | 4.4756 | 4.4756 | 4.4756 | 0.0 | 0.36 Comm | 2.3444 | 2.3444 | 2.3444 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 4.3282 | 4.3282 | 4.3282 | 0.0 | 0.35 Other | | 0.4804 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10872 ave 10872 max 10872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.04281e+06 ave 1.04281e+06 max 1.04281e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1042807 Ave neighs/atom = 521.404 Neighbor list builds = 4 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) = 7.473 | 7.473 | 7.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 280.43564 -3464.7018 0 -3392.2398 -123.60756 129753.93 4000 271.54472 -3469.2572 0 -3399.0925 26.129496 129404.5 Loop time of 1230.95 on 1 procs for 1000 steps with 2000 atoms Performance: 0.070 ns/day, 341.931 hours/ns, 0.812 timesteps/s 22.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1221.2 | 1221.2 | 1221.2 | 0.0 | 99.21 Neigh | 4.6717 | 4.6717 | 4.6717 | 0.0 | 0.38 Comm | 1.6711 | 1.6711 | 1.6711 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.6381 | 2.6381 | 2.6381 | 0.0 | 0.21 Other | | 0.78 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10821 ave 10821 max 10821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.04198e+06 ave 1.04198e+06 max 1.04198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1041975 Ave neighs/atom = 520.987 Neighbor list builds = 4 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) = 7.473 | 7.473 | 7.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 271.54472 -3469.2572 0 -3399.0925 26.129496 129404.5 5000 269.71955 -3467.2572 0 -3397.5641 51.076137 129406.82 Loop time of 1228.84 on 1 procs for 1000 steps with 2000 atoms Performance: 0.070 ns/day, 341.344 hours/ns, 0.814 timesteps/s 22.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1217.7 | 1217.7 | 1217.7 | 0.0 | 99.09 Neigh | 5.0136 | 5.0136 | 5.0136 | 0.0 | 0.41 Comm | 1.6962 | 1.6962 | 1.6962 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.3496 | 3.3496 | 3.3496 | 0.0 | 0.27 Other | | 1.1 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10789 ave 10789 max 10789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.04172e+06 ave 1.04172e+06 max 1.04172e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1041719 Ave neighs/atom = 520.86 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 273.492645486203, Press = 75.4588878301498 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.473 | 7.473 | 7.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 247.87815 -3472.6007 0 -3408.5512 131.42616 129092.26 6000 254.11962 -3470.2593 0 -3404.597 -245.61612 129699.64 Loop time of 1229.61 on 1 procs for 1000 steps with 2000 atoms Performance: 0.070 ns/day, 341.558 hours/ns, 0.813 timesteps/s 22.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1221 | 1221 | 1221 | 0.0 | 99.30 Neigh | 3.1064 | 3.1064 | 3.1064 | 0.0 | 0.25 Comm | 1.9802 | 1.9802 | 1.9802 | 0.0 | 0.16 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.8567 | 2.8567 | 2.8567 | 0.0 | 0.23 Other | | 0.6428 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10841 ave 10841 max 10841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.04295e+06 ave 1.04295e+06 max 1.04295e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1042950 Ave neighs/atom = 521.475 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 252.248239474122, Press = 0.445705756459298 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.473 | 7.473 | 7.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 254.11962 -3470.2593 0 -3404.597 -245.61612 129699.64 7000 256.30121 -3470.4778 0 -3404.2519 263.84886 128986.78 Loop time of 1211.27 on 1 procs for 1000 steps with 2000 atoms Performance: 0.071 ns/day, 336.464 hours/ns, 0.826 timesteps/s 22.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1201.4 | 1201.4 | 1201.4 | 0.0 | 99.19 Neigh | 4.4203 | 4.4203 | 4.4203 | 0.0 | 0.36 Comm | 1.747 | 1.747 | 1.747 | 0.0 | 0.14 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 3.0715 | 3.0715 | 3.0715 | 0.0 | 0.25 Other | | 0.6165 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10914 ave 10914 max 10914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.04659e+06 ave 1.04659e+06 max 1.04659e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1046594 Ave neighs/atom = 523.297 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 252.936369108459, Press = 7.07592068650074 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.473 | 7.473 | 7.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 256.30121 -3470.4778 0 -3404.2519 263.84886 128986.78 8000 253.38501 -3468.6174 0 -3403.145 -11.039813 129410.56 Loop time of 1198.79 on 1 procs for 1000 steps with 2000 atoms Performance: 0.072 ns/day, 332.996 hours/ns, 0.834 timesteps/s 22.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1189.9 | 1189.9 | 1189.9 | 0.0 | 99.26 Neigh | 4.0551 | 4.0551 | 4.0551 | 0.0 | 0.34 Comm | 2.2034 | 2.2034 | 2.2034 | 0.0 | 0.18 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.3004 | 2.3004 | 2.3004 | 0.0 | 0.19 Other | | 0.3658 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10794 ave 10794 max 10794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.03889e+06 ave 1.03889e+06 max 1.03889e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1038894 Ave neighs/atom = 519.447 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 252.703779447184, Press = -2.89294848552198 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.473 | 7.473 | 7.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 253.38501 -3468.6174 0 -3403.145 -11.039813 129410.56 9000 256.22004 -3467.8243 0 -3401.6194 -42.263111 129480.98 Loop time of 1208.88 on 1 procs for 1000 steps with 2000 atoms Performance: 0.071 ns/day, 335.800 hours/ns, 0.827 timesteps/s 22.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1198.7 | 1198.7 | 1198.7 | 0.0 | 99.15 Neigh | 4.574 | 4.574 | 4.574 | 0.0 | 0.38 Comm | 2.3909 | 2.3909 | 2.3909 | 0.0 | 0.20 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.1537 | 2.1537 | 2.1537 | 0.0 | 0.18 Other | | 1.103 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10811 ave 10811 max 10811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.04283e+06 ave 1.04283e+06 max 1.04283e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1042828 Ave neighs/atom = 521.414 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.149134379688, Press = 1.88309429040096 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.473 | 7.473 | 7.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 256.22004 -3467.8243 0 -3401.6194 -42.263111 129480.98 10000 253.38025 -3470.32 0 -3404.8488 129.39842 129166.12 Loop time of 1170.73 on 1 procs for 1000 steps with 2000 atoms Performance: 0.074 ns/day, 325.202 hours/ns, 0.854 timesteps/s 23.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1160.6 | 1160.6 | 1160.6 | 0.0 | 99.14 Neigh | 4.2005 | 4.2005 | 4.2005 | 0.0 | 0.36 Comm | 1.7513 | 1.7513 | 1.7513 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.5088 | 3.5088 | 3.5088 | 0.0 | 0.30 Other | | 0.6186 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10841 ave 10841 max 10841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.04326e+06 ave 1.04326e+06 max 1.04326e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1043259 Ave neighs/atom = 521.63 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.184921704882, Press = -0.338757716870718 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.473 | 7.473 | 7.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 253.38025 -3470.32 0 -3404.8488 129.39842 129166.12 11000 249.84548 -3469.168 0 -3404.6102 -124.3081 129544.37 Loop time of 1166.22 on 1 procs for 1000 steps with 2000 atoms Performance: 0.074 ns/day, 323.949 hours/ns, 0.857 timesteps/s 23.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1156.5 | 1156.5 | 1156.5 | 0.0 | 99.17 Neigh | 4.4733 | 4.4733 | 4.4733 | 0.0 | 0.38 Comm | 1.886 | 1.886 | 1.886 | 0.0 | 0.16 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.6844 | 2.6844 | 2.6844 | 0.0 | 0.23 Other | | 0.6889 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10861 ave 10861 max 10861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.04367e+06 ave 1.04367e+06 max 1.04367e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1043674 Ave neighs/atom = 521.837 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.557293924131, Press = 0.694866007109482 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.473 | 7.473 | 7.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 249.84548 -3469.168 0 -3404.6102 -124.3081 129544.37 12000 253.91085 -3471.2279 0 -3405.6197 227.13508 129014.28 Loop time of 1121.45 on 1 procs for 1000 steps with 2000 atoms Performance: 0.077 ns/day, 311.513 hours/ns, 0.892 timesteps/s 24.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1112.5 | 1112.5 | 1112.5 | 0.0 | 99.20 Neigh | 3.8678 | 3.8678 | 3.8678 | 0.0 | 0.34 Comm | 1.4897 | 1.4897 | 1.4897 | 0.0 | 0.13 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.7969 | 2.7969 | 2.7969 | 0.0 | 0.25 Other | | 0.8223 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10820 ave 10820 max 10820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.04187e+06 ave 1.04187e+06 max 1.04187e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1041872 Ave neighs/atom = 520.936 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.518746937776, Press = 0.527529654116118 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.473 | 7.473 | 7.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 253.91085 -3471.2279 0 -3405.6197 227.13508 129014.28 13000 254.16729 -3470.0533 0 -3404.3788 -293.05917 129767.12 Loop time of 1104.12 on 1 procs for 1000 steps with 2000 atoms Performance: 0.078 ns/day, 306.701 hours/ns, 0.906 timesteps/s 24.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1094.6 | 1094.6 | 1094.6 | 0.0 | 99.14 Neigh | 4.1066 | 4.1066 | 4.1066 | 0.0 | 0.37 Comm | 1.9096 | 1.9096 | 1.9096 | 0.0 | 0.17 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 2.764 | 2.764 | 2.764 | 0.0 | 0.25 Other | | 0.7027 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10771 ave 10771 max 10771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.03915e+06 ave 1.03915e+06 max 1.03915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1039154 Ave neighs/atom = 519.577 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.503346424081, Press = -1.17910109302424 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.473 | 7.473 | 7.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 254.16729 -3470.0533 0 -3404.3788 -293.05917 129767.12 14000 254.54567 -3468.0157 0 -3402.2434 29.439046 129362.61 Loop time of 1097.77 on 1 procs for 1000 steps with 2000 atoms Performance: 0.079 ns/day, 304.937 hours/ns, 0.911 timesteps/s 248% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1089.3 | 1089.3 | 1089.3 | 0.0 | 99.27 Neigh | 4.322 | 4.322 | 4.322 | 0.0 | 0.39 Comm | 0.76786 | 0.76786 | 0.76786 | 0.0 | 0.07 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 2.4378 | 2.4378 | 2.4378 | 0.0 | 0.22 Other | | 0.4986 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10909 ave 10909 max 10909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.04258e+06 ave 1.04258e+06 max 1.04258e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1042581 Ave neighs/atom = 521.29 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 292.737838835227, Press = -1.51830815317808 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.473 | 7.473 | 7.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 297.77934 -3457.3142 0 -3380.3707 -142.16579 130025.3 15000 308.58285 -3457.0444 0 -3377.3094 130.08174 129664.91 Loop time of 1132.09 on 1 procs for 1000 steps with 2000 atoms Performance: 0.076 ns/day, 314.471 hours/ns, 0.883 timesteps/s 23.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1123.7 | 1123.7 | 1123.7 | 0.0 | 99.26 Neigh | 4.2971 | 4.2971 | 4.2971 | 0.0 | 0.38 Comm | 1.5584 | 1.5584 | 1.5584 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.1847 | 2.1847 | 2.1847 | 0.0 | 0.19 Other | | 0.3931 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10844 ave 10844 max 10844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.041e+06 ave 1.041e+06 max 1.041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1040998 Ave neighs/atom = 520.499 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 292.950327737522, Press = -0.830736382717769 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.473 | 7.473 | 7.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 308.58285 -3457.0444 0 -3377.3094 130.08174 129664.91 16000 292.65699 -3460.0405 0 -3384.4206 -50.172852 129795.02 Loop time of 1043.35 on 1 procs for 1000 steps with 2000 atoms Performance: 0.083 ns/day, 289.819 hours/ns, 0.958 timesteps/s 25.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1035 | 1035 | 1035 | 0.0 | 99.20 Neigh | 3.5644 | 3.5644 | 3.5644 | 0.0 | 0.34 Comm | 1.4507 | 1.4507 | 1.4507 | 0.0 | 0.14 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 2.7664 | 2.7664 | 2.7664 | 0.0 | 0.27 Other | | 0.532 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10801 ave 10801 max 10801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.0386e+06 ave 1.0386e+06 max 1.0386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1038598 Ave neighs/atom = 519.299 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 292.920627033673, Press = 0.117337678105415 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.473 | 7.473 | 7.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 292.65699 -3460.0405 0 -3384.4206 -50.172852 129795.02 17000 292.46927 -3461.2691 0 -3385.6976 -155.5367 129911.08 Loop time of 990.963 on 1 procs for 1000 steps with 2000 atoms Performance: 0.087 ns/day, 275.267 hours/ns, 1.009 timesteps/s 27.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 982.71 | 982.71 | 982.71 | 0.0 | 99.17 Neigh | 3.2987 | 3.2987 | 3.2987 | 0.0 | 0.33 Comm | 1.8596 | 1.8596 | 1.8596 | 0.0 | 0.19 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.6348 | 2.6348 | 2.6348 | 0.0 | 0.27 Other | | 0.4553 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10827 ave 10827 max 10827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.04174e+06 ave 1.04174e+06 max 1.04174e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1041741 Ave neighs/atom = 520.87 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 292.974297216821, Press = -1.42744406877404 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.473 | 7.473 | 7.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 292.46927 -3461.2691 0 -3385.6976 -155.5367 129911.08 18000 292.25454 -3459.7548 0 -3384.2389 385.72576 129198.21 Loop time of 1029.82 on 1 procs for 1000 steps with 2000 atoms Performance: 0.084 ns/day, 286.060 hours/ns, 0.971 timesteps/s 26.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1020.8 | 1020.8 | 1020.8 | 0.0 | 99.13 Neigh | 4.926 | 4.926 | 4.926 | 0.0 | 0.48 Comm | 1.012 | 1.012 | 1.012 | 0.0 | 0.10 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.6531 | 2.6531 | 2.6531 | 0.0 | 0.26 Other | | 0.3854 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10884 ave 10884 max 10884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.04384e+06 ave 1.04384e+06 max 1.04384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1043840 Ave neighs/atom = 521.92 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.99630420687, Press = -0.722228956528255 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.473 | 7.473 | 7.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 292.25454 -3459.7548 0 -3384.2389 385.72576 129198.21 19000 291.32619 -3459.7967 0 -3384.5206 -152.56549 129958.46 Loop time of 1036.33 on 1 procs for 1000 steps with 2000 atoms Performance: 0.083 ns/day, 287.869 hours/ns, 0.965 timesteps/s 26.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1027.6 | 1027.6 | 1027.6 | 0.0 | 99.16 Neigh | 4.6725 | 4.6725 | 4.6725 | 0.0 | 0.45 Comm | 1.5219 | 1.5219 | 1.5219 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.8093 | 1.8093 | 1.8093 | 0.0 | 0.17 Other | | 0.7198 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10856 ave 10856 max 10856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.04447e+06 ave 1.04447e+06 max 1.04447e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1044468 Ave neighs/atom = 522.234 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.938297678943, Press = 0.728696817784652 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.473 | 7.473 | 7.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 291.32619 -3459.7967 0 -3384.5206 -152.56549 129958.46 20000 303.41036 -3459.0385 0 -3380.64 -151.05737 130005.84 Loop time of 970.704 on 1 procs for 1000 steps with 2000 atoms Performance: 0.089 ns/day, 269.640 hours/ns, 1.030 timesteps/s 28.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 962.27 | 962.27 | 962.27 | 0.0 | 99.13 Neigh | 4.0297 | 4.0297 | 4.0297 | 0.0 | 0.42 Comm | 1.512 | 1.512 | 1.512 | 0.0 | 0.16 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 2.4174 | 2.4174 | 2.4174 | 0.0 | 0.25 Other | | 0.471 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10785 ave 10785 max 10785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.03859e+06 ave 1.03859e+06 max 1.03859e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1038588 Ave neighs/atom = 519.294 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.870215085843, Press = -0.819852217302889 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.473 | 7.473 | 7.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 303.41036 -3459.0385 0 -3380.64 -151.05737 130005.84 21000 291.3574 -3457.3267 0 -3382.0426 126.03796 129624.8 Loop time of 950.025 on 1 procs for 1000 steps with 2000 atoms Performance: 0.091 ns/day, 263.896 hours/ns, 1.053 timesteps/s 28.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 942.73 | 942.73 | 942.73 | 0.0 | 99.23 Neigh | 3.7224 | 3.7224 | 3.7224 | 0.0 | 0.39 Comm | 1.2559 | 1.2559 | 1.2559 | 0.0 | 0.13 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.8922 | 1.8922 | 1.8922 | 0.0 | 0.20 Other | | 0.4223 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10795 ave 10795 max 10795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.03906e+06 ave 1.03906e+06 max 1.03906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1039065 Ave neighs/atom = 519.533 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 292.914805706165, Press = -0.512081433869725 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.473 | 7.473 | 7.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 291.3574 -3457.3267 0 -3382.0426 126.03796 129624.8 22000 292.00705 -3458.5062 0 -3383.0542 66.890196 129676.7 Loop time of 837.807 on 1 procs for 1000 steps with 2000 atoms Performance: 0.103 ns/day, 232.724 hours/ns, 1.194 timesteps/s 32.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 831.13 | 831.13 | 831.13 | 0.0 | 99.20 Neigh | 3.2944 | 3.2944 | 3.2944 | 0.0 | 0.39 Comm | 0.93157 | 0.93157 | 0.93157 | 0.0 | 0.11 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.6613 | 1.6613 | 1.6613 | 0.0 | 0.20 Other | | 0.7936 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10786 ave 10786 max 10786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.03897e+06 ave 1.03897e+06 max 1.03897e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1038972 Ave neighs/atom = 519.486 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 292.869732083705, Press = -0.00353322104210853 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.473 | 7.473 | 7.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 292.00705 -3458.5062 0 -3383.0542 66.890196 129676.7 23000 297.51524 -3459.2196 0 -3382.3443 -149.3516 129983.69 Loop time of 814.175 on 1 procs for 1000 steps with 2000 atoms Performance: 0.106 ns/day, 226.160 hours/ns, 1.228 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 807.18 | 807.18 | 807.18 | 0.0 | 99.14 Neigh | 3.0256 | 3.0256 | 3.0256 | 0.0 | 0.37 Comm | 1.6964 | 1.6964 | 1.6964 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.9875 | 1.9875 | 1.9875 | 0.0 | 0.24 Other | | 0.2874 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10859 ave 10859 max 10859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.04103e+06 ave 1.04103e+06 max 1.04103e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1041029 Ave neighs/atom = 520.514 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 292.982513699433, Press = -0.502241729910867 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.473 | 7.473 | 7.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 297.51524 -3459.2196 0 -3382.3443 -149.3516 129983.69 24000 290.78035 -3459.3308 0 -3384.1958 121.79155 129581.36 Loop time of 817.982 on 1 procs for 1000 steps with 2000 atoms Performance: 0.106 ns/day, 227.217 hours/ns, 1.223 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 811.74 | 811.74 | 811.74 | 0.0 | 99.24 Neigh | 2.9883 | 2.9883 | 2.9883 | 0.0 | 0.37 Comm | 1.335 | 1.335 | 1.335 | 0.0 | 0.16 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 1.4244 | 1.4244 | 1.4244 | 0.0 | 0.17 Other | | 0.4957 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10820 ave 10820 max 10820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.0398e+06 ave 1.0398e+06 max 1.0398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1039797 Ave neighs/atom = 519.899 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 292.985571704776, Press = -0.898667486129905 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.473 | 7.473 | 7.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 290.78035 -3459.3308 0 -3384.1958 121.79155 129581.36 25000 311.41114 -3460.8941 0 -3380.4282 103.2161 129632.62 Loop time of 815.977 on 1 procs for 1000 steps with 2000 atoms Performance: 0.106 ns/day, 226.660 hours/ns, 1.226 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 809.57 | 809.57 | 809.57 | 0.0 | 99.21 Neigh | 3.4214 | 3.4214 | 3.4214 | 0.0 | 0.42 Comm | 1.0075 | 1.0075 | 1.0075 | 0.0 | 0.12 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.5586 | 1.5586 | 1.5586 | 0.0 | 0.19 Other | | 0.4221 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10820 ave 10820 max 10820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.04046e+06 ave 1.04046e+06 max 1.04046e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1040465 Ave neighs/atom = 520.232 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 293.02500717, Press = 0.277951473690767 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.473 | 7.473 | 7.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 311.41114 -3460.8941 0 -3380.4282 103.2161 129632.62 26000 289.77911 -3459.8375 0 -3384.9612 -269.161 130105.81 Loop time of 791.846 on 1 procs for 1000 steps with 2000 atoms Performance: 0.109 ns/day, 219.957 hours/ns, 1.263 timesteps/s 34.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 785.7 | 785.7 | 785.7 | 0.0 | 99.22 Neigh | 2.8833 | 2.8833 | 2.8833 | 0.0 | 0.36 Comm | 1.1708 | 1.1708 | 1.1708 | 0.0 | 0.15 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.6734 | 1.6734 | 1.6734 | 0.0 | 0.21 Other | | 0.4218 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10831 ave 10831 max 10831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.04112e+06 ave 1.04112e+06 max 1.04112e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1041121 Ave neighs/atom = 520.561 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 293.066095334689, Press = -0.376860859271983 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.473 | 7.473 | 7.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 289.77911 -3459.8375 0 -3384.9612 -269.161 130105.81 27000 291.55251 -3460.6095 0 -3385.275 80.94388 129603.97 Loop time of 783.206 on 1 procs for 1000 steps with 2000 atoms Performance: 0.110 ns/day, 217.557 hours/ns, 1.277 timesteps/s 34.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 776.69 | 776.69 | 776.69 | 0.0 | 99.17 Neigh | 3.2239 | 3.2239 | 3.2239 | 0.0 | 0.41 Comm | 1.0888 | 1.0888 | 1.0888 | 0.0 | 0.14 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 1.6844 | 1.6844 | 1.6844 | 0.0 | 0.22 Other | | 0.5201 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10842 ave 10842 max 10842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.03983e+06 ave 1.03983e+06 max 1.03983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1039830 Ave neighs/atom = 519.915 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 293.021008893238, Press = -0.640052641336125 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.473 | 7.473 | 7.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 328.47296 -3450.0777 0 -3365.2032 -57.838916 130180.47 28000 343.62343 -3445.0156 0 -3356.2264 44.93468 130205.89 Loop time of 746.519 on 1 procs for 1000 steps with 2000 atoms Performance: 0.116 ns/day, 207.366 hours/ns, 1.340 timesteps/s 36.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 739.63 | 739.63 | 739.63 | 0.0 | 99.08 Neigh | 3.2477 | 3.2477 | 3.2477 | 0.0 | 0.44 Comm | 1.3291 | 1.3291 | 1.3291 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.8578 | 1.8578 | 1.8578 | 0.0 | 0.25 Other | | 0.4515 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10821 ave 10821 max 10821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.03518e+06 ave 1.03518e+06 max 1.03518e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1035185 Ave neighs/atom = 517.592 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 333.266215424838, Press = -1.04406067022173 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.473 | 7.473 | 7.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 343.62343 -3445.0156 0 -3356.2264 44.93468 130205.89 29000 333.18024 -3447.3266 0 -3361.2358 228.76642 129848.66 Loop time of 697.747 on 1 procs for 1000 steps with 2000 atoms Performance: 0.124 ns/day, 193.819 hours/ns, 1.433 timesteps/s 39.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 691.83 | 691.83 | 691.83 | 0.0 | 99.15 Neigh | 3.0019 | 3.0019 | 3.0019 | 0.0 | 0.43 Comm | 0.80456 | 0.80456 | 0.80456 | 0.0 | 0.12 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.5376 | 1.5376 | 1.5376 | 0.0 | 0.22 Other | | 0.5769 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10843 ave 10843 max 10843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.03534e+06 ave 1.03534e+06 max 1.03534e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1035339 Ave neighs/atom = 517.669 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 333.273145918584, Press = -0.838206072527298 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.473 | 7.473 | 7.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 333.18024 -3447.3266 0 -3361.2358 228.76642 129848.66 30000 334.74133 -3448.118 0 -3361.6238 344.50787 129683.85 Loop time of 643 on 1 procs for 1000 steps with 2000 atoms Performance: 0.134 ns/day, 178.611 hours/ns, 1.555 timesteps/s 42.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 637.12 | 637.12 | 637.12 | 0.0 | 99.09 Neigh | 3.3862 | 3.3862 | 3.3862 | 0.0 | 0.53 Comm | 0.90326 | 0.90326 | 0.90326 | 0.0 | 0.14 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.345 | 1.345 | 1.345 | 0.0 | 0.21 Other | | 0.2434 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10866 ave 10866 max 10866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.04014e+06 ave 1.04014e+06 max 1.04014e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1040138 Ave neighs/atom = 520.069 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.247262584581, Press = -0.437422774115031 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.473 | 7.473 | 7.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 334.74133 -3448.118 0 -3361.6238 344.50787 129683.85 31000 341.21286 -3451.5178 0 -3363.3515 107.51389 129941.45 Loop time of 592.444 on 1 procs for 1000 steps with 2000 atoms Performance: 0.146 ns/day, 164.568 hours/ns, 1.688 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 | 587.37 | 587.37 | 587.37 | 0.0 | 99.14 Neigh | 2.5733 | 2.5733 | 2.5733 | 0.0 | 0.43 Comm | 0.85694 | 0.85694 | 0.85694 | 0.0 | 0.14 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.3784 | 1.3784 | 1.3784 | 0.0 | 0.23 Other | | 0.267 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10797 ave 10797 max 10797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.03455e+06 ave 1.03455e+06 max 1.03455e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1034548 Ave neighs/atom = 517.274 Neighbor list builds = 5 Dangerous builds = 0 130169.280873252 ALL DONE Total wall time: 8:39:46