LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.55994 5.55994 5.55994 Created orthogonal box = (0 0 0) to (55.5994 55.5994 55.5994) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 18.8661 ghost atom cutoff = 18.8661 binsize = 9.43305, bins = 6 6 6 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) = 12.99 | 12.99 | 12.99 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -7425.0405 0 -7294.1844 813.20998 171873.93 1000 257.77134 -7284.2699 0 -7151.0249 292.49029 174660.81 Loop time of 1654.37 on 1 procs for 1000 steps with 4000 atoms Performance: 0.052 ns/day, 459.546 hours/ns, 0.604 timesteps/s 36.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1645.4 | 1645.4 | 1645.4 | 0.0 | 99.46 Neigh | 4.1007 | 4.1007 | 4.1007 | 0.0 | 0.25 Comm | 1.5838 | 1.5838 | 1.5838 | 0.0 | 0.10 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 2.8386 | 2.8386 | 2.8386 | 0.0 | 0.17 Other | | 0.4597 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70966e+06 ave 1.70966e+06 max 1.70966e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1709655 Ave neighs/atom = 427.414 Neighbor list builds = 3 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) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 257.77134 -7284.2699 0 -7151.0249 292.49029 174660.81 2000 247.59348 -7295.6295 0 -7167.6456 61.263793 174668.26 Loop time of 1682.63 on 1 procs for 1000 steps with 4000 atoms Performance: 0.051 ns/day, 467.398 hours/ns, 0.594 timesteps/s 35.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1670.6 | 1670.6 | 1670.6 | 0.0 | 99.28 Neigh | 6.3871 | 6.3871 | 6.3871 | 0.0 | 0.38 Comm | 1.6067 | 1.6067 | 1.6067 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 3.5418 | 3.5418 | 3.5418 | 0.0 | 0.21 Other | | 0.506 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71548e+06 ave 1.71548e+06 max 1.71548e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1715476 Ave neighs/atom = 428.869 Neighbor list builds = 5 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) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 247.59348 -7295.6295 0 -7167.6456 61.263793 174668.26 3000 257.15858 -7287.0833 0 -7154.1552 -23.264678 174943.29 Loop time of 1546.41 on 1 procs for 1000 steps with 4000 atoms Performance: 0.056 ns/day, 429.560 hours/ns, 0.647 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 | 1536.7 | 1536.7 | 1536.7 | 0.0 | 99.37 Neigh | 4.9785 | 4.9785 | 4.9785 | 0.0 | 0.32 Comm | 1.369 | 1.369 | 1.369 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 2.6174 | 2.6174 | 2.6174 | 0.0 | 0.17 Other | | 0.7539 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71378e+06 ave 1.71378e+06 max 1.71378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1713784 Ave neighs/atom = 428.446 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) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 257.15858 -7287.0833 0 -7154.1552 -23.264678 174943.29 4000 248.59377 -7292.0897 0 -7163.5888 -53.788093 174863.4 Loop time of 1359.36 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 377.600 hours/ns, 0.736 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 | 1352.2 | 1352.2 | 1352.2 | 0.0 | 99.48 Neigh | 3.0883 | 3.0883 | 3.0883 | 0.0 | 0.23 Comm | 1.3215 | 1.3215 | 1.3215 | 0.0 | 0.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.2365 | 2.2365 | 2.2365 | 0.0 | 0.16 Other | | 0.4811 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71484e+06 ave 1.71484e+06 max 1.71484e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1714841 Ave neighs/atom = 428.71 Neighbor list builds = 3 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) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 248.59377 -7292.0897 0 -7163.5888 -53.788093 174863.4 5000 255.27125 -7289.7844 0 -7157.8318 -108.79306 174968.61 Loop time of 1340.92 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 372.477 hours/ns, 0.746 timesteps/s 44.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1330.2 | 1330.2 | 1330.2 | 0.0 | 99.20 Neigh | 6.444 | 6.444 | 6.444 | 0.0 | 0.48 Comm | 1.4237 | 1.4237 | 1.4237 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.3447 | 2.3447 | 2.3447 | 0.0 | 0.17 Other | | 0.4801 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71612e+06 ave 1.71612e+06 max 1.71612e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1716122 Ave neighs/atom = 429.031 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 250.03065567878, Press = 15.1866368660179 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 255.27125 -7289.7844 0 -7157.8318 -108.79306 174968.61 6000 247.62816 -7289.5173 0 -7161.5155 -105.67099 174949.15 Loop time of 1613.22 on 1 procs for 1000 steps with 4000 atoms Performance: 0.054 ns/day, 448.117 hours/ns, 0.620 timesteps/s 37.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1598.9 | 1598.9 | 1598.9 | 0.0 | 99.11 Neigh | 7.5943 | 7.5943 | 7.5943 | 0.0 | 0.47 Comm | 2.1174 | 2.1174 | 2.1174 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 4.1993 | 4.1993 | 4.1993 | 0.0 | 0.26 Other | | 0.4015 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71484e+06 ave 1.71484e+06 max 1.71484e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1714844 Ave neighs/atom = 428.711 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.61642731332, Press = 3.68497716915507 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 247.62816 -7289.5173 0 -7161.5155 -105.67099 174949.15 7000 251.98115 -7287.422 0 -7157.1701 -73.012069 174955.59 Loop time of 1896.71 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 526.865 hours/ns, 0.527 timesteps/s 31.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1880.8 | 1880.8 | 1880.8 | 0.0 | 99.16 Neigh | 9.8059 | 9.8059 | 9.8059 | 0.0 | 0.52 Comm | 1.7672 | 1.7672 | 1.7672 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.545 | 3.545 | 3.545 | 0.0 | 0.19 Other | | 0.826 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71136e+06 ave 1.71136e+06 max 1.71136e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1711365 Ave neighs/atom = 427.841 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.14357099013, Press = 6.7578635773187 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 251.98115 -7287.422 0 -7157.1701 -73.012069 174955.59 8000 250.16447 -7289.7296 0 -7160.4168 114.08938 174721.94 Loop time of 1892.9 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 525.807 hours/ns, 0.528 timesteps/s 32.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1874.5 | 1874.5 | 1874.5 | 0.0 | 99.03 Neigh | 11.441 | 11.441 | 11.441 | 0.0 | 0.60 Comm | 1.5545 | 1.5545 | 1.5545 | 0.0 | 0.08 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 4.1973 | 4.1973 | 4.1973 | 0.0 | 0.22 Other | | 1.206 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71868e+06 ave 1.71868e+06 max 1.71868e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1718679 Ave neighs/atom = 429.67 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 253.445969069518, Press = 3.91954773321119 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 250.16447 -7289.7296 0 -7160.4168 114.08938 174721.94 9000 252.33916 -7290.324 0 -7159.8871 120.05596 174706.83 Loop time of 1865 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 518.054 hours/ns, 0.536 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 | 1851.5 | 1851.5 | 1851.5 | 0.0 | 99.28 Neigh | 8.0794 | 8.0794 | 8.0794 | 0.0 | 0.43 Comm | 1.8501 | 1.8501 | 1.8501 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 3.0599 | 3.0599 | 3.0599 | 0.0 | 0.16 Other | | 0.4982 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71218e+06 ave 1.71218e+06 max 1.71218e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1712175 Ave neighs/atom = 428.044 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.281426962544, Press = 1.2929294380649 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 252.33916 -7290.324 0 -7159.8871 120.05596 174706.83 10000 254.22053 -7292.0028 0 -7160.5934 123.42193 174689.2 Loop time of 1949.45 on 1 procs for 1000 steps with 4000 atoms Performance: 0.044 ns/day, 541.513 hours/ns, 0.513 timesteps/s 31.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1932.6 | 1932.6 | 1932.6 | 0.0 | 99.14 Neigh | 10.365 | 10.365 | 10.365 | 0.0 | 0.53 Comm | 1.9058 | 1.9058 | 1.9058 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 3.8073 | 3.8073 | 3.8073 | 0.0 | 0.20 Other | | 0.7202 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71496e+06 ave 1.71496e+06 max 1.71496e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1714963 Ave neighs/atom = 428.741 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.57473357803, Press = -0.257305267696372 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 254.22053 -7292.0028 0 -7160.5934 123.42193 174689.2 11000 247.64796 -7291.8498 0 -7163.8378 168.11578 174621.86 Loop time of 2099.51 on 1 procs for 1000 steps with 4000 atoms Performance: 0.041 ns/day, 583.197 hours/ns, 0.476 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 | 2087.2 | 2087.2 | 2087.2 | 0.0 | 99.41 Neigh | 5.2681 | 5.2681 | 5.2681 | 0.0 | 0.25 Comm | 1.6453 | 1.6453 | 1.6453 | 0.0 | 0.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 3.9285 | 3.9285 | 3.9285 | 0.0 | 0.19 Other | | 1.498 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71537e+06 ave 1.71537e+06 max 1.71537e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1715374 Ave neighs/atom = 428.844 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.4783451027, Press = -0.442944316580118 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 247.64796 -7291.8498 0 -7163.8378 168.11578 174621.86 12000 257.85099 -7287.7278 0 -7154.4417 218.78504 174673.17 Loop time of 2464.04 on 1 procs for 1000 steps with 4000 atoms Performance: 0.035 ns/day, 684.456 hours/ns, 0.406 timesteps/s 24.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2449.6 | 2449.6 | 2449.6 | 0.0 | 99.41 Neigh | 5.999 | 5.999 | 5.999 | 0.0 | 0.24 Comm | 2.9945 | 2.9945 | 2.9945 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.6404 | 4.6404 | 4.6404 | 0.0 | 0.19 Other | | 0.82 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71551e+06 ave 1.71551e+06 max 1.71551e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1715511 Ave neighs/atom = 428.878 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.446655635958, Press = -1.79250702991474 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 257.85099 -7287.7278 0 -7154.4417 218.78504 174673.17 13000 252.22764 -7292.7887 0 -7162.4094 88.282824 174704.36 Loop time of 2434.39 on 1 procs for 1000 steps with 4000 atoms Performance: 0.035 ns/day, 676.221 hours/ns, 0.411 timesteps/s 24.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2415.2 | 2415.2 | 2415.2 | 0.0 | 99.21 Neigh | 10.912 | 10.912 | 10.912 | 0.0 | 0.45 Comm | 2.3889 | 2.3889 | 2.3889 | 0.0 | 0.10 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 4.6698 | 4.6698 | 4.6698 | 0.0 | 0.19 Other | | 1.234 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71376e+06 ave 1.71376e+06 max 1.71376e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1713759 Ave neighs/atom = 428.44 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.545819670441, Press = -2.56467022529862 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 252.22764 -7292.7887 0 -7162.4094 88.282824 174704.36 14000 252.86905 -7292.3573 0 -7161.6465 -64.324947 174880.11 Loop time of 2400.69 on 1 procs for 1000 steps with 4000 atoms Performance: 0.036 ns/day, 666.859 hours/ns, 0.417 timesteps/s 24.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2383.1 | 2383.1 | 2383.1 | 0.0 | 99.27 Neigh | 9.2495 | 9.2495 | 9.2495 | 0.0 | 0.39 Comm | 2.1805 | 2.1805 | 2.1805 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 4.6697 | 4.6697 | 4.6697 | 0.0 | 0.19 Other | | 1.495 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71208e+06 ave 1.71208e+06 max 1.71208e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1712077 Ave neighs/atom = 428.019 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.509668224215, Press = -1.05797646714195 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 252.86905 -7292.3573 0 -7161.6465 -64.324947 174880.11 15000 256.56514 -7288.9024 0 -7156.281 -89.818955 174968.23 Loop time of 2282.65 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 634.071 hours/ns, 0.438 timesteps/s 25.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2268.9 | 2268.9 | 2268.9 | 0.0 | 99.40 Neigh | 7.074 | 7.074 | 7.074 | 0.0 | 0.31 Comm | 1.1734 | 1.1734 | 1.1734 | 0.0 | 0.05 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.2466 | 4.2466 | 4.2466 | 0.0 | 0.19 Other | | 1.285 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71289e+06 ave 1.71289e+06 max 1.71289e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1712889 Ave neighs/atom = 428.222 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.562405740066, Press = -0.713449292364446 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 256.56514 -7288.9024 0 -7156.281 -89.818955 174968.23 16000 253.60194 -7289.3598 0 -7158.2701 -142.8939 175009.4 Loop time of 2244.42 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 623.449 hours/ns, 0.446 timesteps/s 25.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2230.1 | 2230.1 | 2230.1 | 0.0 | 99.36 Neigh | 7.7179 | 7.7179 | 7.7179 | 0.0 | 0.34 Comm | 1.3786 | 1.3786 | 1.3786 | 0.0 | 0.06 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 4.1843 | 4.1843 | 4.1843 | 0.0 | 0.19 Other | | 1.069 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71258e+06 ave 1.71258e+06 max 1.71258e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1712578 Ave neighs/atom = 428.144 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.466879185308, Press = -0.352554097755485 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 253.60194 -7289.3598 0 -7158.2701 -142.8939 175009.4 17000 253.81612 -7289.5356 0 -7158.3352 -309.37433 175198.24 Loop time of 2137.99 on 1 procs for 1000 steps with 4000 atoms Performance: 0.040 ns/day, 593.886 hours/ns, 0.468 timesteps/s 26.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2117.8 | 2117.8 | 2117.8 | 0.0 | 99.06 Neigh | 11.285 | 11.285 | 11.285 | 0.0 | 0.53 Comm | 2.9205 | 2.9205 | 2.9205 | 0.0 | 0.14 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 4.0717 | 4.0717 | 4.0717 | 0.0 | 0.19 Other | | 1.871 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71776e+06 ave 1.71776e+06 max 1.71776e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1717764 Ave neighs/atom = 429.441 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.462295834684, Press = -0.133406657309236 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 253.81612 -7289.5356 0 -7158.3352 -309.37433 175198.24 18000 247.74894 -7291.184 0 -7163.1197 -435.3761 175285.11 Loop time of 2060.87 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 572.464 hours/ns, 0.485 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 | 2040.4 | 2040.4 | 2040.4 | 0.0 | 99.01 Neigh | 9.2506 | 9.2506 | 9.2506 | 0.0 | 0.45 Comm | 2.2432 | 2.2432 | 2.2432 | 0.0 | 0.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 4.7935 | 4.7935 | 4.7935 | 0.0 | 0.23 Other | | 4.159 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71468e+06 ave 1.71468e+06 max 1.71468e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1714676 Ave neighs/atom = 428.669 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.41223004728, Press = 0.57559908294936 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 247.74894 -7291.184 0 -7163.1197 -435.3761 175285.11 19000 251.79267 -7290.8484 0 -7160.6939 -163.26722 175003.63 Loop time of 1865.84 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 518.288 hours/ns, 0.536 timesteps/s 30.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1850.5 | 1850.5 | 1850.5 | 0.0 | 99.18 Neigh | 9.0822 | 9.0822 | 9.0822 | 0.0 | 0.49 Comm | 1.9768 | 1.9768 | 1.9768 | 0.0 | 0.11 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 3.433 | 3.433 | 3.433 | 0.0 | 0.18 Other | | 0.8321 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71309e+06 ave 1.71309e+06 max 1.71309e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1713094 Ave neighs/atom = 428.274 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.244401348579, Press = 0.599059042233217 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 251.79267 -7290.8484 0 -7160.6939 -163.26722 175003.63 20000 253.46494 -7289.8786 0 -7158.8597 -72.351277 174930.76 Loop time of 1681.72 on 1 procs for 1000 steps with 4000 atoms Performance: 0.051 ns/day, 467.145 hours/ns, 0.595 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 | 1670.6 | 1670.6 | 1670.6 | 0.0 | 99.34 Neigh | 5.8769 | 5.8769 | 5.8769 | 0.0 | 0.35 Comm | 1.3839 | 1.3839 | 1.3839 | 0.0 | 0.08 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.3332 | 3.3332 | 3.3332 | 0.0 | 0.20 Other | | 0.5032 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71299e+06 ave 1.71299e+06 max 1.71299e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1712992 Ave neighs/atom = 428.248 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.154047249441, Press = 0.654650272476577 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 253.46494 -7289.8786 0 -7158.8597 -72.351277 174930.76 21000 256.07451 -7288.8206 0 -7156.4528 -25.024221 174903.48 Loop time of 1517.15 on 1 procs for 1000 steps with 4000 atoms Performance: 0.057 ns/day, 421.432 hours/ns, 0.659 timesteps/s 36.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1505.3 | 1505.3 | 1505.3 | 0.0 | 99.22 Neigh | 6.9608 | 6.9608 | 6.9608 | 0.0 | 0.46 Comm | 1.1308 | 1.1308 | 1.1308 | 0.0 | 0.07 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 3.0315 | 3.0315 | 3.0315 | 0.0 | 0.20 Other | | 0.7259 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71389e+06 ave 1.71389e+06 max 1.71389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1713891 Ave neighs/atom = 428.473 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.133083164321, Press = 0.483077117084177 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 256.07451 -7288.8206 0 -7156.4528 -25.024221 174903.48 22000 251.73996 -7289.5914 0 -7159.4641 121.03656 174712.75 Loop time of 1462.1 on 1 procs for 1000 steps with 4000 atoms Performance: 0.059 ns/day, 406.138 hours/ns, 0.684 timesteps/s 38.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1453.1 | 1453.1 | 1453.1 | 0.0 | 99.39 Neigh | 3.744 | 3.744 | 3.744 | 0.0 | 0.26 Comm | 1.8235 | 1.8235 | 1.8235 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 2.967 | 2.967 | 2.967 | 0.0 | 0.20 Other | | 0.4331 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71618e+06 ave 1.71618e+06 max 1.71618e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1716177 Ave neighs/atom = 429.044 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.221570582573, Press = 0.532735979725305 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 251.73996 -7289.5914 0 -7159.4641 121.03656 174712.75 23000 253.46527 -7291.9824 0 -7160.9633 298.25075 174493.17 Loop time of 1414.19 on 1 procs for 1000 steps with 4000 atoms Performance: 0.061 ns/day, 392.832 hours/ns, 0.707 timesteps/s 39.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1406.1 | 1406.1 | 1406.1 | 0.0 | 99.43 Neigh | 2.5004 | 2.5004 | 2.5004 | 0.0 | 0.18 Comm | 1.2329 | 1.2329 | 1.2329 | 0.0 | 0.09 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.8261 | 3.8261 | 3.8261 | 0.0 | 0.27 Other | | 0.4907 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.72002e+06 ave 1.72002e+06 max 1.72002e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1720024 Ave neighs/atom = 430.006 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 253.176181145504, Press = 0.777840521242802 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 253.46527 -7291.9824 0 -7160.9633 298.25075 174493.17 24000 254.45359 -7290.317 0 -7158.7871 361.69856 174458.46 Loop time of 1391.26 on 1 procs for 1000 steps with 4000 atoms Performance: 0.062 ns/day, 386.462 hours/ns, 0.719 timesteps/s 40.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1378.5 | 1378.5 | 1378.5 | 0.0 | 99.08 Neigh | 7.868 | 7.868 | 7.868 | 0.0 | 0.57 Comm | 1.2199 | 1.2199 | 1.2199 | 0.0 | 0.09 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 3.2931 | 3.2931 | 3.2931 | 0.0 | 0.24 Other | | 0.3635 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70994e+06 ave 1.70994e+06 max 1.70994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1709939 Ave neighs/atom = 427.485 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 253.141360884532, Press = 0.428355497570846 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 254.45359 -7290.317 0 -7158.7871 361.69856 174458.46 25000 249.28727 -7289.8383 0 -7160.9789 205.18981 174612.5 Loop time of 1346.7 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 374.082 hours/ns, 0.743 timesteps/s 41.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max timex time |%varavg| %total --------------------------------------------------------------- Pair | 1352.9 | 1352.9 | 1352.9 | 0.0 | 98.89 Neigh | 10.519 | 10.519 | 10.519 | 0.0 | 0.77 Comm | 1.4733 | 1.4733 | 1.4733 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.5204 | 2.5204 | 2.5204 | 0.0 | 0.18 Other | | 0.6268 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.7044e+06 ave 1.7044e+06 max 1.7044e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1704401 Ave neighs/atom = 426.1 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.53975949714, Press = -0.238669610518895 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 330.49238 -7243.5921 0 -7072.7568 -241.18723 176144.5 26000 332.75996 -7248.4892 0 -7076.4818 358.25416 175396.94 Loop time of 1167.64 on 1 procs for 1000 steps with 4000 atoms Performance: 0.074 ns/day, 324.344 hours/ns, 0.856 timesteps/s 46.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1154.3 | 1154.3 | 1154.3 | 0.0 | 98.85 Neigh | 8.9644 | 8.9644 | 8.9644 | 0.0 | 0.77 Comm | 1.2744 | 1.2744 | 1.2744 | 0.0 | 0.11 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 2.5086 | 2.5086 | 2.5086 | 0.0 | 0.21 Other | | 0.6264 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71061e+06 ave 1.71061e+06 max 1.71061e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1710614 Ave neighs/atom = 427.654 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.570913945527, Press = 0.423045137833375 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 332.75996 -7248.4892 0 -7076.4818 358.25416 175396.94 27000 340.59387 -7246.5268 0 -7070.4699 -299.67568 176185.29 Loop time of 1023.67 on 1 procs for 1000 steps with 4000 atoms Performance: 0.084 ns/day, 284.354 hours/ns, 0.977 timesteps/s 53.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1012.4 | 1012.4 | 1012.4 | 0.0 | 98.90 Neigh | 7.4015 | 7.4015 | 7.4015 | 0.0 | 0.72 Comm | 0.66521 | 0.66521 | 0.66521 | 0.0 | 0.06 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.4851 | 2.4851 | 2.4851 | 0.0 | 0.24 Other | | 0.6909 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70621e+06 ave 1.70621e+06 max 1.70621e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1706212 Ave neighs/atom = 426.553 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.576912649607, Press = 0.493772264044668 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 340.59387 -7246.5268 0 -7070.4699 -299.67568 176185.29 28000 327.49619 -7244.1242 0 -7074.8377 114.13833 175739.65 Loop time of 1016.95 on 1 procs for 1000 steps with 4000 atoms Performance: 0.085 ns/day, 282.485 hours/ns, 0.983 timesteps/s 53.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1006.1 | 1006.1 | 1006.1 | 0.0 | 98.93 Neigh | 7.5798 | 7.5798 | 7.5798 | 0.0 | 0.75 Comm | 0.80746 | 0.80746 | 0.80746 | 0.0 | 0.08 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 2.0993 | 2.0993 | 2.0993 | 0.0 | 0.21 Other | | 0.3838 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70818e+06 ave 1.70818e+06 max 1.70818e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1708178 Ave neighs/atom = 427.045 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.642769752658, Press = 0.0813948069889681 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 327.49619 -7244.1242 0 -7074.8377 114.13833 175739.65 29000 343.06597 -7246.0278 0 -7068.6931 -77.67053 175953 Loop time of 952.551 on 1 procs for 1000 steps with 4000 atoms Performance: 0.091 ns/day, 264.598 hours/ns, 1.050 timesteps/s 57.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 941.28 | 941.28 | 941.28 | 0.0 | 98.82 Neigh | 7.5392 | 7.5392 | 7.5392 | 0.0 | 0.79 Comm | 0.9822 | 0.9822 | 0.9822 | 0.0 | 0.10 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 2.3672 | 2.3672 | 2.3672 | 0.0 | 0.25 Other | | 0.3808 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70468e+06 ave 1.70468e+06 max 1.70468e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1704680 Ave neighs/atom = 426.17 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.669662943922, Press = 0.487586605544134 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 343.06597 -7246.0278 0 -7068.6931 -77.67053 175953 30000 334.76582 -7247.4897 0 -7074.4455 -119.39046 175947 Loop time of 823.401 on 1 procs for 1000 steps with 4000 atoms Performance: 0.105 ns/day, 228.723 hours/ns, 1.214 timesteps/s 66.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 815.41 | 815.41 | 815.41 | 0.0 | 99.03 Neigh | 5.1696 | 5.1696 | 5.1696 | 0.0 | 0.63 Comm | 0.7365 | 0.7365 | 0.7365 | 0.0 | 0.09 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 1.7757 | 1.7757 | 1.7757 | 0.0 | 0.22 Other | | 0.3074 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.7054e+06 ave 1.7054e+06 max 1.7054e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1705399 Ave neighs/atom = 426.35 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.744072971725, Press = -0.0689624152428173 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 334.76582 -7247.4897 0 -7074.4455 -119.39046 175947 31000 335.10541 -7244.2378 0 -7071.018 259.62341 175596.02 Loop time of 751.731 on 1 procs for 1000 steps with 4000 atoms Performance: 0.115 ns/day, 208.814 hours/ns, 1.330 timesteps/s 72.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 743.55 | 743.55 | 743.55 | 0.0 | 98.91 Neigh | 5.2887 | 5.2887 | 5.2887 | 0.0 | 0.70 Comm | 0.63724 | 0.63724 | 0.63724 | 0.0 | 0.08 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 1.6675 | 1.6675 | 1.6675 | 0.0 | 0.22 Other | | 0.5856 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70836e+06 ave 1.70836e+06 max 1.70836e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1708361 Ave neighs/atom = 427.09 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.723162224772, Press = 0.37767969048754 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 335.10541 -7244.2378 0 -7071.018 259.62341 175596.02 32000 335.1397 -7248.6395 0 -7075.402 -383.44164 176219.47 Loop time of 752.993 on 1 procs for 1000 steps with 4000 atoms Performance: 0.115 ns/day, 209.165 hours/ns, 1.328 timesteps/s 72.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 744.42 | 744.42 | 744.42 | 0.0 | 98.86 Neigh | 6.2818 | 6.2818 | 6.2818 | 0.0 | 0.83 Comm | 0.75218 | 0.75218 | 0.75218 | 0.0 | 0.10 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 1.1982 | 1.1982 | 1.1982 | 0.0 | 0.16 Other | | 0.3439 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.7041e+06 ave 1.7041e+06 max 1.7041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1704096 Ave neighs/atom = 426.024 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.634201593359, Press = 0.194381472772756 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 335.1397 -7248.6395 0 -7075.402 -383.44164 176219.47 33000 330.46712 -7249.2315 0 -7078.4093 334.65616 175404.61 Loop time of 732.6 on 1 procs for 1000 steps with 4000 atoms Performance: 0.118 ns/day, 203.500 hours/ns, 1.365 timesteps/s 74.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 724.16 | 724.16 | 724.16 | 0.0 | 98.85 Neigh | 5.7726 | 5.7726 | 5.7726 | 0.0 | 0.79 Comm | 0.83009 | 0.83009 | 0.83009 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 1.5009 | 1.5009 | 1.5009 | 0.0 | 0.20 Other | | 0.336 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70368e+06 ave 1.70368e+06 max 1.70368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1703676 Ave neighs/atom = 425.919 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.61079968312, Press = -0.239060961171497 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 330.46712 -7249.2315 0 -7078.4093 334.65616 175404.61 34000 333.23241 -7246.3103 0 -7074.0586 -139.2579 175975.55 Loop time of 652.218 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 181.172 hours/ns, 1.533 timesteps/s 83.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 645.47 | 645.47 | 645.47 | 0.0 | 98.97 Neigh | 4.8115 | 4.8115 | 4.8115 | 0.0 | 0.74 Comm | 0.50664 | 0.50664 | 0.50664 | 0.0 | 0.08 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.106 | 1.106 | 1.106 | 0.0 | 0.17 Other | | 0.3229 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71054e+06 ave 1.71054e+06 max 1.71054e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1710539 Ave neighs/atom = 427.635 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.585214120599, Press = 0.674151609397978 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 333.23241 -7246.3103 0 -7074.0586 -139.2579 175975.55 35000 331.08279 -7242.7013 0 -7071.5609 -23.445631 175906.96 Loop time of 632.196 on 1 procs for 1000 steps with 4000 atoms Performance: 0.137 ns/day, 175.610 hours/ns, 1.582 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 | 625.29 | 625.29 | 625.29 | 0.0 | 98.91 Neigh | 4.5027 | 4.5027 | 4.5027 | 0.0 | 0.71 Comm | 0.66737 | 0.66737 | 0.66737 | 0.0 | 0.11 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 1.4692 | 1.4692 | 1.4692 | 0.0 | 0.23 Other | | 0.2625 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.7041e+06 ave 1.7041e+06 max 1.7041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1704099 Ave neighs/atom = 426.025 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.603779490222, Press = -0.162162409429705 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 331.08279 -7242.7013 0 -7071.5609 -23.445631 175906.96 36000 336.41691 -7244.4931 0 -7070.5954 137.76466 175720.12 Loop time of 622.542 on 1 procs for 1000 steps with 4000 atoms Performance: 0.139 ns/day, 172.928 hours/ns, 1.606 timesteps/s 88.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 615.32 | 615.32 | 615.32 | 0.0 | 98.84 Neigh | 4.8084 | 4.8084 | 4.8084 | 0.0 | 0.77 Comm | 0.7971 | 0.7971 | 0.7971 | 0.0 | 0.13 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.385 | 1.385 | 1.385 | 0.0 | 0.22 Other | | 0.2341 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70762e+06 ave 1.70762e+06 max 1.70762e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1707618 Ave neighs/atom = 426.904 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.559985562372, Press = 0.386766950362993 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 336.41691 -7244.4931 0 -7070.5954 137.76466 175720.12 37000 333.55314 -7248.2012 0 -7075.7838 -182.85137 175996.25 Loop time of 614.066 on 1 procs for 1000 steps with 4000 atoms Performance: 0.141 ns/day, 170.574 hours/ns, 1.628 timesteps/s 89.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 607.99 | 607.99 | 607.99 | 0.0 | 99.01 Neigh | 4.126 | 4.126 | 4.126 | 0.0 | 0.67 Comm | 0.65284 | 0.65284 | 0.65284 | 0.0 | 0.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.0367 | 1.0367 | 1.0367 | 0.0 | 0.17 Other | | 0.2627 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70518e+06 ave 1.70518e+06 max 1.70518e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1705182 Ave neighs/atom = 426.296 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.576431286935, Press = 0.0769309858630307 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 333.55314 -7248.2012 0 -7075.7838 -182.85137 175996.25 38000 331.91209 -7246.458 0 -7074.8889 82.210078 175731.69 Loop time of 619.099 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.972 hours/ns, 1.615 timesteps/s 88.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 612.61 | 612.61 | 612.61 | 0.0 | 98.95 Neigh | 4.7395 | 4.7395 | 4.7395 | 0.0 | 0.77 Comm | 0.4699 | 0.4699 | 0.4699 | 0.0 | 0.08 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 1.0983 | 1.0983 | 1.0983 | 0.0 | 0.18 Other | | 0.1769 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70646e+06 ave 1.70646e+06 max 1.70646e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1706459 Ave neighs/atom = 426.615 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.54534127989, Press = 0.0156581499325911 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 331.91209 -7246.458 0 -7074.8889 82.210078 175731.69 39000 337.53963 -7246.724 0 -7072.246 -35.388105 175869.45 Loop time of 624.291 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 173.414 hours/ns, 1.602 timesteps/s 87.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 617.71 | 617.71 | 617.71 | 0.0 | 98.95 Neigh | 4.2749 | 4.2749 | 4.2749 | 0.0 | 0.68 Comm | 0.76017 | 0.76017 | 0.76017 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.2481 | 1.2481 | 1.2481 | 0.0 | 0.20 Other | | 0.3028 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70774e+06 ave 1.70774e+06 max 1.70774e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1707736 Ave neighs/atom = 426.934 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.550823526637, Press = 0.285651296111818 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 337.53963 -7246.724 0 -7072.246 -35.388105 175869.45 40000 335.36366 -7247.1746 0 -7073.8213 -64.781453 175892.15 Loop time of 623.77 on 1 procs for 1000 steps with 4000 atoms Performance: 0.139 ns/day, 173.269 hours/ns, 1.603 timesteps/s 88.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 616.71 | 616.71 | 616.71 | 0.0 | 98.87 Neigh | 4.7871 | 4.7871 | 4.7871 | 0.0 | 0.77 Comm | 0.82023 | 0.82023 | 0.82023 | 0.0 | 0.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 1.0778 | 1.0778 | 1.0778 | 0.0 | 0.17 Other | | 0.3764 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70563e+06 ave 1.70563e+06 max 1.70563e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1705628 Ave neighs/atom = 426.407 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.536481917064, Press = -0.179198681202871 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 335.36366 -7247.1746 0 -7073.8213 -64.781453 175892.15 41000 342.90933 -7246.6835 0 -7069.4297 269.37762 175564.58 Loop time of 612.281 on 1 procs for 1000 steps with 4000 atoms Performance: 0.141 ns/day, 170.078 hours/ns, 1.633 timesteps/s 89.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 606.22 | 606.22 | 606.22 | 0.0 | 99.01 Neigh | 4.2417 | 4.2417 | 4.2417 | 0.0 | 0.69 Comm | 0.61135 | 0.61135 | 0.61135 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 1.0456 | 1.0456 | 1.0456 | 0.0 | 0.17 Other | | 0.1648 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.71001e+06 ave 1.71001e+06 max 1.71001e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1710010 Ave neighs/atom = 427.502 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.530030143579, Press = 0.531508956155255 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 342.90933 -7246.6835 0 -7069.4297 269.37762 175564.58 42000 328.85353 -7246.2254 0 -7076.2373 -414.5886 176257.39 Loop time of 605.373 on 1 procs for 1000 steps with 4000 atoms Performance: 0.143 ns/day, 168.159 hours/ns, 1.652 timesteps/s 90.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 599.55 | 599.55 | 599.55 | 0.0 | 99.04 Neigh | 4.1847 | 4.1847 | 4.1847 | 0.0 | 0.69 Comm | 0.53958 | 0.53958 | 0.53958 | 0.0 | 0.09 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.88246 | 0.88246 | 0.88246 | 0.0 | 0.15 Other | | 0.2188 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.7067e+06 ave 1.7067e+06 max 1.7067e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1706705 Ave neighs/atom = 426.676 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.528113300509, Press = -0.068687181736411 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 328.85353 -7246.2254 0 -7076.2373 -414.5886 176257.39 43000 327.28148 -7246.1999 0 -7077.0244 282.44822 175497.11 Loop time of 542.977 on 1 procs for 1000 steps with 4000 atoms Performance: 0.159 ns/day, 150.827 hours/ns, 1.842 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 | 537.44 | 537.44 | 537.44 | 0.0 | 98.98 Neigh | 3.7179 | 3.7179 | 3.7179 | 0.0 | 0.68 Comm | 0.44788 | 0.44788 | 0.44788 | 0.0 | 0.08 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.1194 | 1.1194 | 1.1194 | 0.0 | 0.21 Other | | 0.2543 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70539e+06 ave 1.70539e+06 max 1.70539e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1705390 Ave neighs/atom = 426.348 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.455277015644, Press = 0.118066559893138 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 327.28148 -7246.1999 0 -7077.0244 282.44822 175497.11 44000 334.76936 -7247.808 0 -7074.7619 -122.59518 175949.73 Loop time of 540.979 on 1 procs for 1000 steps with 4000 atoms Performance: 0.160 ns/day, 150.272 hours/ns, 1.849 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 | 535.68 | 535.68 | 535.68 | 0.0 | 99.02 Neigh | 3.6389 | 3.6389 | 3.6389 | 0.0 | 0.67 Comm | 0.56599 | 0.56599 | 0.56599 | 0.0 | 0.10 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.9156 | 0.9156 | 0.9156 | 0.0 | 0.17 Other | | 0.1764 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.7072e+06 ave 1.7072e+06 max 1.7072e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1707198 Ave neighs/atom = 426.8 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.470437802882, Press = 0.266178099453016 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 334.76936 -7247.808 0 -7074.7619 -122.59518 175949.73 45000 331.57928 -7247.5899 0 -7076.1928 77.848592 175723.95 Loop time of 542.032 on 1 procs for 1000 steps with 4000 atoms Performance: 0.159 ns/day, 150.564 hours/ns, 1.845 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 | 535.81 | 535.81 | 535.81 | 0.0 | 98.85 Neigh | 4.1644 | 4.1644 | 4.1644 | 0.0 | 0.77 Comm | 0.74538 | 0.74538 | 0.74538 | 0.0 | 0.14 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.0255 | 1.0255 | 1.0255 | 0.0 | 0.19 Other | | 0.2824 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70546e+06 ave 1.70546e+06 max 1.70546e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1705456 Ave neighs/atom = 426.364 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.484755589921, Press = -0.0670966999070929 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 331.57928 -7247.5899 0 -7076.1928 77.848592 175723.95 46000 330.33903 -7244.6768 0 -7073.9208 50.928425 175792.68 Loop time of 544.194 on 1 procs for 1000 steps with 4000 atoms Performance: 0.159 ns/day, 151.165 hours/ns, 1.838 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 | 538.46 | 538.46 | 538.46 | 0.0 | 98.95 Neigh | 4.1003 | 4.1003 | 4.1003 | 0.0 | 0.75 Comm | 0.39483 | 0.39483 | 0.39483 | 0.0 | 0.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.98886 | 0.98886 | 0.98886 | 0.0 | 0.18 Other | | 0.2452 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70902e+06 ave 1.70902e+06 max 1.70902e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1709024 Ave neighs/atom = 427.256 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.467373640978, Press = 0.485024190633257 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 330.33903 -7244.6768 0 -7073.9208 50.928425 175792.68 47000 335.76729 -7246.2606 0 -7072.6987 -260.30688 176124.27 Loop time of 545.86 on 1 procs for 1000 steps with 4000 atoms Performance: 0.158 ns/day, 151.628 hours/ns, 1.832 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 | 540.11 | 540.11 | 540.11 | 0.0 | 98.95 Neigh | 4.3113 | 4.3113 | 4.3113 | 0.0 | 0.79 Comm | 0.3873 | 0.3873 | 0.3873 | 0.0 | 0.07 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.87119 | 0.87119 | 0.87119 | 0.0 | 0.16 Other | | 0.1806 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70237e+06 ave 1.70237e+06 max 1.70237e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1702372 Ave neighs/atom = 425.593 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.458963576611, Press = -0.190350404968404 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 335.76729 -7246.2606 0 -7072.6987 -260.30688 176124.27 48000 333.00552 -7248.0522 0 -7075.9179 279.63502 175490.55 Loop time of 556.56 on 1 procs for 1000 steps with 4000 atoms Performance: 0.155 ns/day, 154.600 hours/ns, 1.797 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 | 550.64 | 550.64 | 550.64 | 0.0 | 98.94 Neigh | 4.2299 | 4.2299 | 4.2299 | 0.0 | 0.76 Comm | 0.46574 | 0.46574 | 0.46574 | 0.0 | 0.08 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.89086 | 0.89086 | 0.89086 | 0.0 | 0.16 Other | | 0.3314 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70933e+06 ave 1.70933e+06 max 1.70933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1709334 Ave neighs/atom = 427.334 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.4613478758, Press = 0.224410428957316 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 333.00552 -7248.0522 0 -7075.9179 279.63502 175490.55 49000 339.10224 -7246.7768 0 -7071.491 -237.63385 176103.61 Loop time of 525.334 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 145.926 hours/ns, 1.904 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 | 519.63 | 519.63 | 519.63 | 0.0 | 98.91 Neigh | 3.9183 | 3.9183 | 3.9183 | 0.0 | 0.75 Comm | 0.48628 | 0.48628 | 0.48628 | 0.0 | 0.09 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 1.1141 | 1.1141 | 1.1141 | 0.0 | 0.21 Other | | 0.1841 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70614e+06 ave 1.70614e+06 max 1.70614e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1706140 Ave neighs/atom = 426.535 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.489439774739, Press = 0.0768633741011295 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 339.10224 -7246.7768 0 -7071.491 -237.63385 176103.61 50000 334.45151 -7247.4661 0 -7074.5843 74.878225 175731.85 Loop time of 488.446 on 1 procs for 1000 steps with 4000 atoms Performance: 0.177 ns/day, 135.679 hours/ns, 2.047 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 | 483.02 | 483.02 | 483.02 | 0.0 | 98.89 Neigh | 3.8003 | 3.8003 | 3.8003 | 0.0 | 0.78 Comm | 0.41317 | 0.41317 | 0.41317 | 0.0 | 0.08 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.94736 | 0.94736 | 0.94736 | 0.0 | 0.19 Other | | 0.2615 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70628e+06 ave 1.70628e+06 max 1.70628e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1706282 Ave neighs/atom = 426.57 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.446069623707, Press = -0.0266993795996792 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 334.45151 -7247.4661 0 -7074.5843 74.878225 175731.85 51000 329.87963 -7245.0419 0 -7074.5234 7.7916884 175829.97 Loop time of 485.677 on 1 procs for 1000 steps with 4000 atoms Performance: 0.178 ns/day, 134.910 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 | 480.22 | 480.22 | 480.22 | 0.0 | 98.88 Neigh | 3.7431 | 3.7431 | 3.7431 | 0.0 | 0.77 Comm | 0.62826 | 0.62826 | 0.62826 | 0.0 | 0.13 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.82666 | 0.82666 | 0.82666 | 0.0 | 0.17 Other | | 0.2537 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70668e+06 ave 1.70668e+06 max 1.70668e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1706679 Ave neighs/atom = 426.67 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.444822749042, Press = 0.241321018362779 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 329.87963 -7245.0419 0 -7074.5234 7.7916884 175829.97 52000 327.381 -7247.6076 0 -7078.3807 -139.59145 175941.6 Loop time of 490.276 on 1 procs for 1000 steps with 4000 atoms Performance: 0.176 ns/day, 136.188 hours/ns, 2.040 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 | 485.26 | 485.26 | 485.26 | 0.0 | 98.98 Neigh | 3.3546 | 3.3546 | 3.3546 | 0.0 | 0.68 Comm | 0.43709 | 0.43709 | 0.43709 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.91891 | 0.91891 | 0.91891 | 0.0 | 0.19 Other | | 0.3027 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70633e+06 ave 1.70633e+06 max 1.70633e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1706330 Ave neighs/atom = 426.582 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.448818821059, Press = -0.133548153224226 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 327.381 -7247.6076 0 -7078.3807 -139.59145 175941.6 53000 335.71436 -7246.92 0 -7073.3855 516.20305 175265.89 Loop time of 488.494 on 1 procs for 1000 steps with 4000 atoms Performance: 0.177 ns/day, 135.693 hours/ns, 2.047 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 | 483.28 | 483.28 | 483.28 | 0.0 | 98.93 Neigh | 3.7266 | 3.7266 | 3.7266 | 0.0 | 0.76 Comm | 0.44891 | 0.44891 | 0.44891 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.86394 | 0.86394 | 0.86394 | 0.0 | 0.18 Other | | 0.1718 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70865e+06 ave 1.70865e+06 max 1.70865e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1708650 Ave neighs/atom = 427.163 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.430794495661, Press = 0.317152465825032 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 335.71436 -7246.92 0 -7073.3855 516.20305 175265.89 54000 335.18585 -7244.2539 0 -7070.9925 -398.99634 176310.57 Loop time of 489.809 on 1 procs for 1000 steps with 4000 atoms Performance: 0.176 ns/day, 136.058 hours/ns, 2.042 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 | 484.42 | 484.42 | 484.42 | 0.0 | 98.90 Neigh | 3.7839 | 3.7839 | 3.7839 | 0.0 | 0.77 Comm | 0.44112 | 0.44112 | 0.44112 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.95471 | 0.95471 | 0.95471 | 0.0 | 0.19 Other | | 0.2047 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70457e+06 ave 1.70457e+06 max 1.70457e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1704571 Ave neighs/atom = 426.143 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.384180738327, Press = 0.224299803398229 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 335.18585 -7244.2539 0 -7070.9925 -398.99634 176310.57 55000 330.69955 -7250.1605 0 -7079.2181 219.25537 175530.07 Loop time of 450.423 on 1 procs for 1000 steps with 4000 atoms Performance: 0.192 ns/day, 125.117 hours/ns, 2.220 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 | 445.64 | 445.64 | 445.64 | 0.0 | 98.94 Neigh | 3.5375 | 3.5375 | 3.5375 | 0.0 | 0.79 Comm | 0.40875 | 0.40875 | 0.40875 | 0.0 | 0.09 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.69497 | 0.69497 | 0.69497 | 0.0 | 0.15 Other | | 0.1441 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70666e+06 ave 1.70666e+06 max 1.70666e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1706665 Ave neighs/atom = 426.666 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.387343304383, Press = -0.103250512039068 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 330.69955 -7250.1605 0 -7079.2181 219.25537 175530.07 56000 334.75615 -7245.9134 0 -7072.8742 -10.711726 175867.48 Loop time of 433.407 on 1 procs for 1000 steps with 4000 atoms Performance: 0.199 ns/day, 120.391 hours/ns, 2.307 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 | 429.07 | 429.07 | 429.07 | 0.0 | 99.00 Neigh | 3.0068 | 3.0068 | 3.0068 | 0.0 | 0.69 Comm | 0.30567 | 0.30567 | 0.30567 | 0.0 | 0.07 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.83656 | 0.83656 | 0.83656 | 0.0 | 0.19 Other | | 0.1846 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70734e+06 ave 1.70734e+06 max 1.70734e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1707338 Ave neighs/atom = 426.834 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.351281240357, Press = 0.307387040334807 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 334.75615 -7245.9134 0 -7072.8742 -10.711726 175867.48 57000 324.12571 -7247.132 0 -7079.5878 -73.211835 175860.95 Loop time of 434.26 on 1 procs for 1000 steps with 4000 atoms Performance: 0.199 ns/day, 120.628 hours/ns, 2.303 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 | 429.92 | 429.92 | 429.92 | 0.0 | 99.00 Neigh | 3.0475 | 3.0475 | 3.0475 | 0.0 | 0.70 Comm | 0.37441 | 0.37441 | 0.37441 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.7625 | 0.7625 | 0.7625 | 0.0 | 0.18 Other | | 0.1552 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70556e+06 ave 1.70556e+06 max 1.70556e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1705562 Ave neighs/atom = 426.39 Neighbor list builds = 8 Dangerous builds = 0 175832.819402739 ALL DONE Total wall time: 18:17:49