LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.73295 4.73295 4.73295 Created orthogonal box = (0 0 0) to (47.3295 47.3295 47.3295) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.00022006 secs Initial system volume: 106021.680448174 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.057 | 9.057 | 9.057 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -30161.686 -30161.686 -30247.769 -30247.769 333.15 333.15 106021.68 106021.68 867.23818 867.23818 1000 -30372.827 -30372.827 -30499.145 -30499.145 488.86604 488.86604 105720.66 105720.66 1993.1851 1993.1851 Loop time of 17.5876 on 1 procs for 1000 steps with 2000 atoms Performance: 4.913 ns/day, 4.885 hours/ns, 56.858 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.159 | 17.159 | 17.159 | 0.0 | 97.56 Neigh | 0.13318 | 0.13318 | 0.13318 | 0.0 | 0.76 Comm | 0.10053 | 0.10053 | 0.10053 | 0.0 | 0.57 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12049 | 0.12049 | 0.12049 | 0.0 | 0.69 Other | | 0.07473 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10719 ave 10719 max 10719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36337e+06 ave 1.36337e+06 max 1.36337e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1363372 Ave neighs/atom = 681.686 Neighbor list builds = 2 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) = 9.06 | 9.06 | 9.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -30372.827 -30372.827 -30499.145 -30499.145 488.86604 488.86604 105720.66 105720.66 1993.1851 1993.1851 2000 -30643.868 -30643.868 -30712.756 -30712.756 266.6058 266.6058 105394.9 105394.9 977.18527 977.18527 Loop time of 17.1463 on 1 procs for 1000 steps with 2000 atoms Performance: 5.039 ns/day, 4.763 hours/ns, 58.322 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.709 | 16.709 | 16.709 | 0.0 | 97.45 Neigh | 0.26256 | 0.26256 | 0.26256 | 0.0 | 1.53 Comm | 0.061057 | 0.061057 | 0.061057 | 0.0 | 0.36 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.099466 | 0.099466 | 0.099466 | 0.0 | 0.58 Other | | 0.0145 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10961 ave 10961 max 10961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36757e+06 ave 1.36757e+06 max 1.36757e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1367570 Ave neighs/atom = 684.404 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) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -30666.998 -30666.998 -30750.814 -30750.814 324.37402 324.37402 105309.35 105309.35 1194.3861 1194.3861 3000 -30696.782 -30696.782 -30765.418 -30765.418 265.62719 265.62719 105293.53 105293.53 213.10964 213.10964 Loop time of 17.9165 on 1 procs for 1000 steps with 2000 atoms Performance: 4.822 ns/day, 4.977 hours/ns, 55.814 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.532 | 17.532 | 17.532 | 0.0 | 97.85 Neigh | 0.049327 | 0.049327 | 0.049327 | 0.0 | 0.28 Comm | 0.14129 | 0.14129 | 0.14129 | 0.0 | 0.79 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.15931 | 0.15931 | 0.15931 | 0.0 | 0.89 Other | | 0.03467 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10985 ave 10985 max 10985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37032e+06 ave 1.37032e+06 max 1.37032e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370324 Ave neighs/atom = 685.162 Neighbor list builds = 1 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) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -30696.782 -30696.782 -30765.418 -30765.418 265.62719 265.62719 105293.53 105293.53 213.10964 213.10964 4000 -30730.278 -30730.278 -30831.927 -30831.927 393.39113 393.39113 105185.19 105185.19 -979.26093 -979.26093 Loop time of 17.8416 on 1 procs for 1000 steps with 2000 atoms Performance: 4.843 ns/day, 4.956 hours/ns, 56.049 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.389 | 17.389 | 17.389 | 0.0 | 97.46 Neigh | 0.076188 | 0.076188 | 0.076188 | 0.0 | 0.43 Comm | 0.18158 | 0.18158 | 0.18158 | 0.0 | 1.02 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.15998 | 0.15998 | 0.15998 | 0.0 | 0.90 Other | | 0.03459 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10974 ave 10974 max 10974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37089e+06 ave 1.37089e+06 max 1.37089e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370890 Ave neighs/atom = 685.445 Neighbor list builds = 1 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) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -30730.278 -30730.278 -30831.927 -30831.927 393.39113 393.39113 105185.19 105185.19 -979.26093 -979.26093 5000 -30761.415 -30761.415 -30847.247 -30847.247 332.17842 332.17842 105143.55 105143.55 -569.46981 -569.46981 Loop time of 18.7777 on 1 procs for 1000 steps with 2000 atoms Performance: 4.601 ns/day, 5.216 hours/ns, 53.255 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.441 | 18.441 | 18.441 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14184 | 0.14184 | 0.14184 | 0.0 | 0.76 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16025 | 0.16025 | 0.16025 | 0.0 | 0.85 Other | | 0.03459 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11020 ave 11020 max 11020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36976e+06 ave 1.36976e+06 max 1.36976e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369762 Ave neighs/atom = 684.881 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 300.278486305101, Press = 134.408060912855 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -30761.415 -30761.415 -30847.247 -30847.247 332.17842 332.17842 105143.55 105143.55 -569.46981 -569.46981 6000 -30755.443 -30755.443 -30841.997 -30841.997 334.97466 334.97466 105072.57 105072.57 2582.3433 2582.3433 Loop time of 18.7375 on 1 procs for 1000 steps with 2000 atoms Performance: 4.611 ns/day, 5.205 hours/ns, 53.369 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.427 | 18.427 | 18.427 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13225 | 0.13225 | 0.13225 | 0.0 | 0.71 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10318 | 0.10318 | 0.10318 | 0.0 | 0.55 Other | | 0.07467 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11059 ave 11059 max 11059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.369e+06 ave 1.369e+06 max 1.369e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369000 Ave neighs/atom = 684.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.999105999048, Press = 18.9071599016835 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.063 | 9.063 | 9.063 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -30755.443 -30755.443 -30841.997 -30841.997 334.97466 334.97466 105072.57 105072.57 2582.3433 2582.3433 7000 -30759.664 -30759.664 -30842.969 -30842.969 322.3969 322.3969 105112.72 105112.72 1108.031 1108.031 Loop time of 17.8389 on 1 procs for 1000 steps with 2000 atoms Performance: 4.843 ns/day, 4.955 hours/ns, 56.057 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.499 | 17.499 | 17.499 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10202 | 0.10202 | 0.10202 | 0.0 | 0.57 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22294 | 0.22294 | 0.22294 | 0.0 | 1.25 Other | | 0.01474 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11076 ave 11076 max 11076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36986e+06 ave 1.36986e+06 max 1.36986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369858 Ave neighs/atom = 684.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.00075427249, Press = -0.919647972349714 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.063 | 9.063 | 9.063 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -30759.664 -30759.664 -30842.969 -30842.969 322.3969 322.3969 105112.72 105112.72 1108.031 1108.031 8000 -30755.366 -30755.366 -30842.96 -30842.96 338.99773 338.99773 105178.11 105178.11 -1360.8565 -1360.8565 Loop time of 18.3614 on 1 procs for 1000 steps with 2000 atoms Performance: 4.706 ns/day, 5.100 hours/ns, 54.462 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.022 | 18.022 | 18.022 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12157 | 0.12157 | 0.12157 | 0.0 | 0.66 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20323 | 0.20323 | 0.20323 | 0.0 | 1.11 Other | | 0.01455 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11073 ave 11073 max 11073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36927e+06 ave 1.36927e+06 max 1.36927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369270 Ave neighs/atom = 684.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.19792839011, Press = 2.20452150667612 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.063 | 9.063 | 9.063 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -30755.366 -30755.366 -30842.96 -30842.96 338.99773 338.99773 105178.11 105178.11 -1360.8565 -1360.8565 9000 -30760.871 -30760.871 -30842.104 -30842.104 314.38039 314.38039 105165.5 105165.5 -717.61031 -717.61031 Loop time of 18.5722 on 1 procs for 1000 steps with 2000 atoms Performance: 4.652 ns/day, 5.159 hours/ns, 53.844 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.211 | 18.211 | 18.211 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16243 | 0.16243 | 0.16243 | 0.0 | 0.87 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18357 | 0.18357 | 0.18357 | 0.0 | 0.99 Other | | 0.0148 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11046 ave 11046 max 11046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36803e+06 ave 1.36803e+06 max 1.36803e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368034 Ave neighs/atom = 684.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.201199959772, Press = 3.18183691658879 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.063 | 9.063 | 9.063 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -30760.871 -30760.871 -30842.104 -30842.104 314.38039 314.38039 105165.5 105165.5 -717.61031 -717.61031 10000 -30760.773 -30760.773 -30839.899 -30839.899 306.22514 306.22514 105094.48 105094.48 1769.4076 1769.4076 Loop time of 17.385 on 1 procs for 1000 steps with 2000 atoms Performance: 4.970 ns/day, 4.829 hours/ns, 57.521 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.077 | 17.077 | 17.077 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14267 | 0.14267 | 0.14267 | 0.0 | 0.82 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15078 | 0.15078 | 0.15078 | 0.0 | 0.87 Other | | 0.01472 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11045 ave 11045 max 11045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3693e+06 ave 1.3693e+06 max 1.3693e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369298 Ave neighs/atom = 684.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.165559218466, Press = -0.229623047713497 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.063 | 9.063 | 9.063 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -30760.773 -30760.773 -30839.899 -30839.899 306.22514 306.22514 105094.48 105094.48 1769.4076 1769.4076 11000 -30761.148 -30761.148 -30842.794 -30842.794 315.97907 315.97907 105162.73 105162.73 -810.53732 -810.53732 Loop time of 17.5664 on 1 procs for 1000 steps with 2000 atoms Performance: 4.918 ns/day, 4.880 hours/ns, 56.927 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.319 | 17.319 | 17.319 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081158 | 0.081158 | 0.081158 | 0.0 | 0.46 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.10187 | 0.10187 | 0.10187 | 0.0 | 0.58 Other | | 0.06427 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11068 ave 11068 max 11068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36932e+06 ave 1.36932e+06 max 1.36932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369324 Ave neighs/atom = 684.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.204774556904, Press = -2.09412036996261 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.063 | 9.063 | 9.063 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -30761.148 -30761.148 -30842.794 -30842.794 315.97907 315.97907 105162.73 105162.73 -810.53732 -810.53732 12000 -30761.901 -30761.901 -30840.663 -30840.663 304.81917 304.81917 105148.25 105148.25 32.646829 32.646829 Loop time of 14.9505 on 1 procs for 1000 steps with 2000 atoms Performance: 5.779 ns/day, 4.153 hours/ns, 66.887 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.713 | 14.713 | 14.713 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080107 | 0.080107 | 0.080107 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12165 | 0.12165 | 0.12165 | 0.0 | 0.70 Other | | 0.01481 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11049 ave 11049 max 11049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36899e+06 ave 1.36899e+06 max 1.36899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368990 Ave neighs/atom = 684.495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.332847041815, Press = 3.77627278730582 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -30752.283 -30752.283 -30837.639 -30837.639 330.34003 330.34003 105108.53 105108.53 1469.1907 1469.1907 13000 -30748.904 -30748.904 -30834.481 -30834.481 331.19014 331.19014 105166.25 105166.25 -39.357828 -39.357828 Loop time of 14.7759 on 1 procs for 1000 steps with 2000 atoms Performance: 5.847 ns/day, 4.104 hours/ns, 67.678 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.575 | 14.575 | 14.575 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081906 | 0.081906 | 0.081906 | 0.0 | 0.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10364 | 0.10364 | 0.10364 | 0.0 | 0.70 Other | | 0.01517 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11054 ave 11054 max 11054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36899e+06 ave 1.36899e+06 max 1.36899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368992 Ave neighs/atom = 684.496 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.205696593082, Press = 3.50186579110461 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -30748.904 -30748.904 -30834.481 -30834.481 331.19014 331.19014 105166.25 105166.25 -39.357828 -39.357828 14000 -30751.578 -30751.578 -30839.516 -30839.516 340.32841 340.32841 105187.67 105187.67 -1266.3027 -1266.3027 Loop time of 14.6957 on 1 procs for 1000 steps with 2000 atoms Performance: 5.879 ns/day, 4.082 hours/ns, 68.047 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.477 | 14.477 | 14.477 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080916 | 0.080916 | 0.080916 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10286 | 0.10286 | 0.10286 | 0.0 | 0.70 Other | | 0.03481 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11051 ave 11051 max 11051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36871e+06 ave 1.36871e+06 max 1.36871e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368708 Ave neighs/atom = 684.354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.41610600752, Press = -0.666138377660873 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -30751.578 -30751.578 -30839.516 -30839.516 340.32841 340.32841 105187.67 105187.67 -1266.3027 -1266.3027 15000 -30748.954 -30748.954 -30834.75 -30834.75 332.03953 332.03953 105180.32 105180.32 -739.75783 -739.75783 Loop time of 13.7118 on 1 procs for 1000 steps with 2000 atoms Performance: 6.301 ns/day, 3.809 hours/ns, 72.930 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.534 | 13.534 | 13.534 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061107 | 0.061107 | 0.061107 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10224 | 0.10224 | 0.10224 | 0.0 | 0.75 Other | | 0.01469 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11042 ave 11042 max 11042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36817e+06 ave 1.36817e+06 max 1.36817e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368170 Ave neighs/atom = 684.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.297197695242, Press = -0.212072983577961 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -30748.954 -30748.954 -30834.75 -30834.75 332.03953 332.03953 105180.32 105180.32 -739.75783 -739.75783 16000 -30751.852 -30751.852 -30837.657 -30837.657 332.07164 332.07164 105179.65 105179.65 -988.92014 -988.92014 Loop time of 12.7009 on 1 procs for 1000 steps with 2000 atoms Performance: 6.803 ns/day, 3.528 hours/ns, 78.735 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.48 | 12.48 | 12.48 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10404 | 0.10404 | 0.10404 | 0.0 | 0.82 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.10234 | 0.10234 | 0.10234 | 0.0 | 0.81 Other | | 0.01466 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11051 ave 11051 max 11051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36834e+06 ave 1.36834e+06 max 1.36834e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368342 Ave neighs/atom = 684.171 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.075133199226, Press = 1.3342064428373 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -30751.852 -30751.852 -30837.657 -30837.657 332.07164 332.07164 105179.65 105179.65 -988.92014 -988.92014 17000 -30746.133 -30746.133 -30837.235 -30837.235 352.57174 352.57174 105112.35 105112.35 1507.0283 1507.0283 Loop time of 12.5946 on 1 procs for 1000 steps with 2000 atoms Performance: 6.860 ns/day, 3.498 hours/ns, 79.399 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.334 | 12.334 | 12.334 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081837 | 0.081837 | 0.081837 | 0.0 | 0.65 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16382 | 0.16382 | 0.16382 | 0.0 | 1.30 Other | | 0.01512 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11058 ave 11058 max 11058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36774e+06 ave 1.36774e+06 max 1.36774e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1367738 Ave neighs/atom = 683.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.25075643351, Press = 1.22823250599332 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -30746.133 -30746.133 -30837.235 -30837.235 352.57174 352.57174 105112.35 105112.35 1507.0283 1507.0283 18000 -30746.74 -30746.74 -30834.097 -30834.097 338.08334 338.08334 105099.93 105099.93 2279.2366 2279.2366 Loop time of 12.2665 on 1 procs for 1000 steps with 2000 atoms Performance: 7.044 ns/day, 3.407 hours/ns, 81.523 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.088 | 12.088 | 12.088 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0608 | 0.0608 | 0.0608 | 0.0 | 0.50 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.10269 | 0.10269 | 0.10269 | 0.0 | 0.84 Other | | 0.01475 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11042 ave 11042 max 11042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36887e+06 ave 1.36887e+06 max 1.36887e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368872 Ave neighs/atom = 684.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.241102303227, Press = 2.17665362143825 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -30746.74 -30746.74 -30834.097 -30834.097 338.08334 338.08334 105099.93 105099.93 2279.2366 2279.2366 19000 -30751.36 -30751.36 -30837.145 -30837.145 331.99398 331.99398 105110.71 105110.71 1501.8213 1501.8213 Loop time of 11.5231 on 1 procs for 1000 steps with 2000 atoms Performance: 7.498 ns/day, 3.201 hours/ns, 86.782 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.341 | 11.341 | 11.341 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081637 | 0.081637 | 0.081637 | 0.0 | 0.71 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084183 | 0.084183 | 0.084183 | 0.0 | 0.73 Other | | 0.01582 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11054 ave 11054 max 11054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36877e+06 ave 1.36877e+06 max 1.36877e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368766 Ave neighs/atom = 684.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.351202319925, Press = 2.29525682455098 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -30751.36 -30751.36 -30837.145 -30837.145 331.99398 331.99398 105110.71 105110.71 1501.8213 1501.8213 20000 -30749.083 -30749.083 -30832.88 -30832.88 324.30309 324.30309 105163.49 105163.49 101.45226 101.45226 Loop time of 13.0012 on 1 procs for 1000 steps with 2000 atoms Performance: 6.646 ns/day, 3.611 hours/ns, 76.916 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.762 | 12.762 | 12.762 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10106 | 0.10106 | 0.10106 | 0.0 | 0.78 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1232 | 0.1232 | 0.1232 | 0.0 | 0.95 Other | | 0.01505 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11054 ave 11054 max 11054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36904e+06 ave 1.36904e+06 max 1.36904e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369038 Ave neighs/atom = 684.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.460893793043, Press = 1.76236243523764 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -30749.083 -30749.083 -30832.88 -30832.88 324.30309 324.30309 105163.49 105163.49 101.45226 101.45226 21000 -30750.943 -30750.943 -30834.69 -30834.69 324.1118 324.1118 105166.51 105166.51 -200.03357 -200.03357 Loop time of 12.8679 on 1 procs for 1000 steps with 2000 atoms Performance: 6.714 ns/day, 3.574 hours/ns, 77.713 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.65 | 12.65 | 12.65 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080781 | 0.080781 | 0.080781 | 0.0 | 0.63 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.1227 | 0.1227 | 0.1227 | 0.0 | 0.95 Other | | 0.01473 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11070 ave 11070 max 11070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36864e+06 ave 1.36864e+06 max 1.36864e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368638 Ave neighs/atom = 684.319 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.294857544631, Press = 0.641662401965749 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -30750.943 -30750.943 -30834.69 -30834.69 324.1118 324.1118 105166.51 105166.51 -200.03357 -200.03357 22000 -30751.276 -30751.276 -30835.227 -30835.227 324.90035 324.90035 105170.11 105170.11 -400.94423 -400.94423 Loop time of 12.0584 on 1 procs for 1000 steps with 2000 atoms Performance: 7.165 ns/day, 3.350 hours/ns, 82.930 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.839 | 11.839 | 11.839 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061247 | 0.061247 | 0.061247 | 0.0 | 0.51 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10287 | 0.10287 | 0.10287 | 0.0 | 0.85 Other | | 0.05498 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11048 ave 11048 max 11048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36806e+06 ave 1.36806e+06 max 1.36806e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368062 Ave neighs/atom = 684.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.331108022405, Press = 0.709592139665712 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -30751.276 -30751.276 -30835.227 -30835.227 324.90035 324.90035 105170.11 105170.11 -400.94423 -400.94423 23000 -30748.183 -30748.183 -30833.763 -30833.763 331.20396 331.20396 105135.02 105135.02 1113.3925 1113.3925 Loop time of 12.9361 on 1 procs for 1000 steps with 2000 atoms Performance: 6.679 ns/day, 3.593 hours/ns, 77.303 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.757 | 12.757 | 12.757 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081223 | 0.081223 | 0.081223 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.083178 | 0.083178 | 0.083178 | 0.0 | 0.64 Other | | 0.01508 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11051 ave 11051 max 11051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36824e+06 ave 1.36824e+06 max 1.36824e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368242 Ave neighs/atom = 684.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.299967547992, Press = 1.48898748134705 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -30748.183 -30748.183 -30833.763 -30833.763 331.20396 331.20396 105135.02 105135.02 1113.3925 1113.3925 24000 -30753.095 -30753.095 -30839.693 -30839.693 335.14497 335.14497 105113.59 105113.59 1241.1959 1241.1959 Loop time of 13.0093 on 1 procs for 1000 steps with 2000 atoms Performance: 6.641 ns/day, 3.614 hours/ns, 76.868 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.83 | 12.83 | 12.83 | 0.0 | 98.6 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061475 | 0.061475 | 0.061475 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16323 | 0.16323 | 0.16323 | 0.0 | 1.19 Other | | 0.01486 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11034 ave 11034 max 11034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37327e+06 ave 1.37327e+06 max 1.37327e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1373268 Ave neighs/atom = 686.634 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.985686933705, Press = -0.789914441413933 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -30772.091 -30772.091 -30843.838 -30843.838 277.66993 277.66993 105115.93 105115.93 715.35266 715.35266 25000 -30770.859 -30770.859 -30841.853 -30841.853 274.75421 274.75421 105116.12 105116.12 810.49226 810.49226 Loop time of 12.6219 on 1 procs for 1000 steps with 2000 atoms Performance: 6.845 ns/day, 3.506 hours/ns, 79.227 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.442 | 12.442 | 12.442 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061556 | 0.061556 | 0.061556 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10319 | 0.10319 | 0.10319 | 0.0 | 0.82 Other | | 0.01491 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11031 ave 11031 max 11031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37263e+06 ave 1.37263e+06 max 1.37263e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1372634 Ave neighs/atom = 686.317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.019387943546, Press = -1.00667105119764 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -30770.859 -30770.859 -30841.853 -30841.853 274.75421 274.75421 105116.12 105116.12 810.49226 810.49226 26000 -30769.402 -30769.402 -30841.922 -30841.922 280.65913 280.65913 105077.04 105077.04 2434.7063 2434.7063 Loop time of 11.4148 on 1 procs for 1000 steps with 2000 atoms Performance: 7.569 ns/day, 3.171 hours/ns, 87.606 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.234 | 11.234 | 11.234 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061978 | 0.061978 | 0.061978 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10332 | 0.10332 | 0.10332 | 0.0 | 0.91 Other | | 0.01517 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11029 ave 11029 max 11029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37182e+06 ave 1.37182e+06 max 1.37182e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371822 Ave neighs/atom = 685.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.955848695502, Press = -0.412377829269467 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -30769.402 -30769.402 -30841.922 -30841.922 280.65913 280.65913 105077.04 105077.04 2434.7063 2434.7063 27000 -30772.48 -30772.48 -30844.393 -30844.393 278.30829 278.30829 105095.23 105095.23 1546.0983 1546.0983 Loop time of 12.1435 on 1 procs for 1000 steps with 2000 atoms Performance: 7.115 ns/day, 3.373 hours/ns, 82.348 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.943 | 11.943 | 11.943 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061644 | 0.061644 | 0.061644 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12357 | 0.12357 | 0.12357 | 0.0 | 1.02 Other | | 0.01503 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11036 ave 11036 max 11036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37275e+06 ave 1.37275e+06 max 1.37275e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1372748 Ave neighs/atom = 686.374 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.968255190409, Press = -0.252798306521926 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -30772.48 -30772.48 -30844.393 -30844.393 278.30829 278.30829 105095.23 105095.23 1546.0983 1546.0983 28000 -30771.527 -30771.527 -30843.599 -30843.599 278.92788 278.92788 105115.18 105115.18 827.47545 827.47545 Loop time of 12.0977 on 1 procs for 1000 steps with 2000 atoms Performance: 7.142 ns/day, 3.360 hours/ns, 82.660 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.878 | 11.878 | 11.878 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06184 | 0.06184 | 0.06184 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12318 | 0.12318 | 0.12318 | 0.0 | 1.02 Other | | 0.03484 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11041 ave 11041 max 11041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37295e+06 ave 1.37295e+06 max 1.37295e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1372950 Ave neighs/atom = 686.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.037474130171, Press = -0.430714641454123 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -30771.527 -30771.527 -30843.599 -30843.599 278.92788 278.92788 105115.18 105115.18 827.47545 827.47545 29000 -30771.988 -30771.988 -30842.843 -30842.843 274.21655 274.21655 105177.68 105177.68 -1315.4381 -1315.4381 Loop time 0 steps with 2000 atoms Performance: 7.365 ns/day, 3.259 hours/ns, 85.245 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.552 | 11.552 | 11.552 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061161 | 0.061161 | 0.061161 | 0.0 | 0.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1031 | 0.1031 | 0.1031 | 0.0 | 0.88 Other | | 0.01485 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11042 ave 11042 max 11042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36766e+06 ave 1.36766e+06 max 1.36766e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1367658 Ave neighs/atom = 683.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.936057072514, Press = 0.411127846304832 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -30747.799 -30747.799 -30834.268 -30834.268 334.6424 334.6424 105150.84 105150.84 231.22475 231.22475 30000 -30750.56 -30750.56 -30835.138 -30835.138 327.32418 327.32418 105162.36 105162.36 -139.52289 -139.52289 Loop time of 11.7297 on 1 procs for 1000 steps with 2000 atoms Performance: 7.366 ns/day, 3.258 hours/ns, 85.254 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.508 | 11.508 | 11.508 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10225 | 0.10225 | 0.10225 | 0.0 | 0.87 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.084092 | 0.084092 | 0.084092 | 0.0 | 0.72 Other | | 0.03538 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11057 ave 11057 max 11057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36818e+06 ave 1.36818e+06 max 1.36818e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368178 Ave neighs/atom = 684.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.011187669917, Press = 0.520061762727435 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -30750.56 -30750.56 -30835.138 -30835.138 327.32418 327.32418 105162.36 105162.36 -139.52289 -139.52289 31000 -30752.597 -30752.597 -30834.692 -30834.692 317.71597 317.71597 105120.08 105120.08 1396.5488 1396.5488 Loop time of 11.7647 on 1 procs for 1000 steps with 2000 atoms Performance: 7.344 ns/day, 3.268 hours/ns, 85.000 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.545 | 11.545 | 11.545 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10136 | 0.10136 | 0.10136 | 0.0 | 0.86 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10321 | 0.10321 | 0.10321 | 0.0 | 0.88 Other | | 0.01505 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11048 ave 11048 max 11048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36804e+06 ave 1.36804e+06 max 1.36804e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368038 Ave neighs/atom = 684.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.017599665513, Press = 0.818215043996845 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -30752.597 -30752.597 -30834.692 -30834.692 317.71597 317.71597 105120.08 105120.08 1396.5488 1396.5488 32000 -30750.517 -30750.517 -30835.797 -30835.797 330.04187 330.04187 105136.91 105136.91 735.41529 735.41529 Loop time of 12.1811 on 1 procs for 1000 steps with 2000 atoms Performance: 7.093 ns/day, 3.384 hours/ns, 82.095 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.001 | 12.001 | 12.001 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081673 | 0.081673 | 0.081673 | 0.0 | 0.67 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.08324 | 0.08324 | 0.08324 | 0.0 | 0.68 Other | | 0.01494 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11068 ave 11068 max 11068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36888e+06 ave 1.36888e+06 max 1.36888e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368880 Ave neighs/atom = 684.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.031163942049, Press = 0.933052230236508 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -30750.517 -30750.517 -30835.797 -30835.797 330.04187 330.04187 105136.91 105136.91 735.41529 735.41529 33000 -30748.543 -30748.543 -30834.079 -30834.079 331.03556 331.03556 105150.05 105150.05 403.56553 403.56553 Loop time of 11.5664 on 1 procs for 1000 steps with 2000 atoms Performance: 7.470 ns/day, 3.213 hours/ns, 86.458 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.347 | 11.347 | 11.347 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081286 | 0.081286 | 0.081286 | 0.0 | 0.70 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.10284 | 0.10284 | 0.10284 | 0.0 | 0.89 Other | | 0.0349 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11065 ave 11065 max 11065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36889e+06 ave 1.36889e+06 max 1.36889e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368894 Ave neighs/atom = 684.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.017398932457, Press = 0.768023338273779 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -30773.643 -30773.643 -30844.586 -30844.586 274.55581 274.55581 105170.31 105170.31 -1302.2654 -1302.2654 34000 -30771.838 -30771.838 -30842.965 -30842.965 275.27013 275.27013 105121.62 105121.62 642.87596 642.87596 Loop time of 11.6924 on 1 procs for 1000 steps with 2000 atoms Performance: 7.389 ns/day, 3.248 hours/ns, 85.526 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.532 | 11.532 | 11.532 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061605 | 0.061605 | 0.061605 | 0.0 | 0.53 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.083486 | 0.083486 | 0.083486 | 0.0 | 0.71 Other | | 0.01514 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11031 ave 11031 max 11031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37196e+06 ave 1.37196e+06 max 1.37196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371964 Ave neighs/atom = 685.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.099369295207, Press = -0.821644564289385 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -30771.838 -30771.838 -30842.965 -30842.965 275.27013 275.27013 105121.62 105121.62 642.87596 642.87596 35000 -30772.954 -30772.954 -30843.074 -30843.074 271.37329 271.37329 105130.1 105130.1 255.9091 255.9091 Loop time of 11.1425 on 1 procs for 1000 steps with 2000 atoms Performance: 7.754 ns/day, 3.095 hours/ns, 89.747 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.973 | 10.973 | 10.973 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060122 | 0.060122 | 0.060122 | 0.0 | 0.54 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.093819 | 0.093819 | 0.093819 | 0.0 | 0.84 Other | | 0.01528 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11030 ave 11030 max 11030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3721e+06 ave 1.3721e+06 max 1.3721e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1372098 Ave neighs/atom = 686.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.023118407716, Press = -0.719873191756917 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -30772.954 -30772.954 -30843.074 -30843.074 271.37329 271.37329 105130.1 105130.1 255.9091 255.9091 36000 -30767.186 -30767.186 -30840.614 -30840.614 284.17297 284.17297 105128.81 105128.81 526.18914 526.18914 Loop time of 11.3104 on 1 procs for 1000 steps with 2000 atoms Performance: 7.639 ns/day, 3.142 hours/ns, 88.414 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.131 | 11.131 | 11.131 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061539 | 0.061539 | 0.061539 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10342 | 0.10342 | 0.10342 | 0.0 | 0.91 Other | | 0.01486 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11040 ave 11040 max 11040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37225e+06 ave 1.37225e+06 max 1.37225e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1372250 Ave neighs/atom = 686.125 Neighbor list builds = 0 Dangerous builds = 0 105139.577272063 LAMMPS calculation completed