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 = 3.567 3.567 3.567 Created orthogonal box = (0 0 0) to (35.67 35.67 35.67) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.020807 secs Initial system volume: 45384.6853267038 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.3 | 44.3 | 44.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58677.576 -58677.576 -58960 -58960 273.15 273.15 45384.685 45384.685 6646.7435 6646.7435 1000 -58362.254 -58362.254 -58652.054 -58652.054 280.28406 280.28406 45711.398 45711.398 3171.5069 3171.5069 Loop time of 317.496 on 1 procs for 1000 steps with 8000 atoms Performance: 0.272 ns/day, 88.193 hours/ns, 3.150 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 315.99 | 315.99 | 315.99 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23859 | 0.23859 | 0.23859 | 0.0 | 0.08 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 1.1137 | 1.1137 | 1.1137 | 0.0 | 0.35 Other | | 0.1577 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760000 ave 760000 max 760000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 190 Neighbor list builds = 0 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) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58362.254 -58362.254 -58652.054 -58652.054 280.28406 280.28406 45711.398 45711.398 3171.5069 3171.5069 2000 -58392.712 -58392.712 -58673.864 -58673.864 271.91952 271.91952 45719.704 45719.704 348.31995 348.31995 Loop time of 328.976 on 1 procs for 1000 steps with 8000 atoms Performance: 0.263 ns/day, 91.382 hours/ns, 3.040 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 327.67 | 327.67 | 327.67 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29153 | 0.29153 | 0.29153 | 0.0 | 0.09 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.95684 | 0.95684 | 0.95684 | 0.0 | 0.29 Other | | 0.05983 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759906 ave 759906 max 759906 min Histogram: 1 0 0 0 0 0 0 0 0 FullNghs: 1.51969e+06 ave 1.51969e+06 max 1.51969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519688 Ave neighs/atom = 189.961 Neighbor list builds = 0 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) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58350.918 -58350.918 -58654.881 -58654.881 293.98258 293.98258 45758.59 45758.59 -1014.7174 -1014.7174 3000 -58335.133 -58335.133 -58638.674 -58638.674 293.57408 293.57408 45772.308 45772.308 -1040.3388 -1040.3388 Loop time of 322.809 on 1 procs for 1000 steps with 8000 atoms Performance: 0.268 ns/day, 89.669 hours/ns, 3.098 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 321.62 | 321.62 | 321.62 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25131 | 0.25131 | 0.25131 | 0.0 | 0.08 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.84529 | 0.84529 | 0.84529 | 0.0 | 0.26 Other | | 0.09703 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759876 ave 759876 max 759876 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519752 Ave neighs/atom = 189.969 Neighbor list builds = 0 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) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58335.133 -58335.133 -58638.674 -58638.674 293.57408 293.57408 45772.308 45772.308 -1040.3388 -1040.3388 4000 -58341.261 -58341.261 -58641.139 -58641.139 290.03055 290.03055 45764.138 45764.138 -457.9183 -457.9183 Loop time of 325.406 on 1 procs for 1000 steps with 8000 atoms Performance: 0.266 ns/day, 90.391 hours/ns, 3.073 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 324.13 | 324.13 | 324.13 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2413 | 0.2413 | 0.2413 | 0.0 | 0.07 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.93283 | 0.93283 | 0.93283 | 0.0 | 0.29 Other | | 0.09764 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759757 ave 759757 max 759757 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51951e+06 ave 1.51951e+06 max 1.51951e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519514 Ave neighs/atom = 189.939 Neighbor list builds = 0 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) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58341.261 -58341.261 -58641.139 -58641.139 290.03055 290.03055 45764.138 45764.138 -457.9183 -457.9183 5000 -58342.898 -58342.898 -58646.828 -58646.828 293.94951 293.94951 45748.26 45748.26 554.7173 554.7173 Loop time of 327.753 on 1 procs for 1000 steps with 8000 atoms Performance: 0.264 ns/day, 91.042 hours/ns, 3.051 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 326.55 | 326.55 | 326.55 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22002 | 0.22002 | 0.22002 | 0.0 | 0.07 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.8831 | 0.8831 | 0.8831 | 0.0 | 0.27 Other | | 0.09719 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759794 ave 759794 max 759794 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51959e+06 ave 1.51959e+06 max 1.51959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519588 Ave neighs/atom = 189.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.381401036128, Press = 439.564718055929 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58342.898 -58342.898 -58646.828 -58646.828 293.94951 293.94951 45748.26 45748.26 554.7173 554.7173 6000 -58335.791 -58335.791 -58638.272 -58638.272 292.54837 292.54837 45727.81 45727.81 3321.3196 3321.3196 Loop time of 324.676 on 1 procs for 1000 steps with 8000 atoms Performance: 0.266 ns/day, 90.188 hours/ns, 3.080 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 323.42 | 323.42 | 323.42 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19964 | 0.19964 | 0.19964 | 0.0 | 0.06 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.99965 | 0.99965 | 0.99965 | 0.0 | 0.31 Other | | 0.05757 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759847 ave 759847 max 759847 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51969e+06 ave 1.51969e+06 max 1.51969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519694 Ave neighs/atom = 189.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.754389343398, Press = 25.053832115606 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58335.791 -58335.791 -58638.272 -58638.272 292.54837 292.54837 45727.81 45727.81 3321.3196 3321.3196 7000 -58345.787 -58345.787 -58644.832 -58644.832 289.22559 289.22559 45721.92 45721.92 3127.4131 3127.4131 Loop time of 326.572 on 1 procs for 1000 steps with 8000 atoms Performance: 0.265 ns/day, 90.714 hours/ns, 3.062 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 325.28 | 325.28 | 325.28 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1304 | 0.1304 | 0.1304 | 0.0 | 0.04 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Mod | 0.85754 | 0.85754 | 0.85754 | 0.0 | 0.26 Other | | 0.1775 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759468 ave 759468 max 759468 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51894e+06 ave 1.51894e+06 max 1.51894e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518936 Ave neighs/atom = 189.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.069209427034, Press = -34.3962963701251 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58260.543 -58260.543 -58597.676 -58597.676 326.06261 326.06261 45763.848 45763.848 4363.4326 4363.4326 8000 -58248.942 -58248.942 -58599.289 -58599.289 338.84286 338.84286 45828.758 45828.758 -1564.7191 -1564.7191 Loop time of 325.023 on 1 procs for 1000 steps with 8000 atoms Performance: 0.266 ns/day, 90.284 hours/ns, 3.077 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 323.77 | 323.77 | 323.77 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18251 | 0.18251 | 0.18251 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.9286 | 0.9286 | 0.9286 | 0.0 | 0.29 Other | | 0.1372 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759552 ave 759552 max 759552 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5191e+06 ave 1.5191e+06 max 1.5191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519104 Ave neighs/atom = 189.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.106264539143, Press = 18.9294181203082 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58248.942 -58248.942 -58599.289 -58599.289 338.84286 338.84286 45828.758 45828.758 -1564.7191 -1564.7191 9000 -58259.552 -58259.552 -58602.354 -58602.354 331.54567 331.54567 45810.218 45810.218 -232.39616 -232.39616 Loop time of 322.67 on 1 procs for 1000 steps with 8000 atoms Performance: 0.268 ns/day, 89.631 hours/ns, 3.099 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 321.28 | 321.28 | 321.28 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30254 | 0.30254 | 0.30254 | 0.0 | 0.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.95138 | 0.95138 | 0.95138 | 0.0 | 0.29 Other | | 0.1381 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759538 ave 759538 max 759538 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51908e+06 ave 1.51908e+06 max 1.51908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519076 Ave neighs/atom = 189.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.067053110659, Press = -14.2904904885001 Setting up Verlet run ... Unit style : metal Current stepCurrent step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58428.706 -58428.706 -58687.234 -58687.234 250.03864 250.03864 45705.95 45705.95 -109.08421 -109.08421 10000 -58425.438 -58425.438 -58689.48 -58689.48 255.37086 255.37086 45713.203 45713.203 -809.73429 -809.73429 Loop time of 316.124 on 1 procs for 1000 steps with 8000 atoms Performance: 0.273 ns/day, 87.812 hours/ns, 3.163 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 314.89 | 314.89 | 314.89 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28183 | 0.28183 | 0.28183 | 0.0 | 0.09 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.89107 | 0.89107 | 0.89107 | 0.0 | 0.28 Other | | 0.05732 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759913 ave 759913 max 759913 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51983e+06 ave 1.51983e+06 max 1.51983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519826 Ave neighs/atom = 189.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.138245777865, Press = -7.47145951732843 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58425.438 -58425.438 -58689.48 -58689.48 255.37086 255.37086 45713.203 45713.203 -809.73429 -809.73429 11000 -58421.027 -58421.027 -58685.372 -58685.372 255.66494 255.66494 45692.651 45692.651 1496.5758 1496.5758 Loop time of 308.619 on 1 procs for 1000 steps with 8000 atoms Performance: 0.280 ns/day, 85.727 hours/ns, 3.240 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 307.33 | 307.33 | 307.33 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22134 | 0.22134 | 0.22134 | 0.0 | 0.07 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.94206 | 0.94206 | 0.94206 | 0.0 | 0.31 Other | | 0.1277 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759928 ave 759928 max 759928 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51986e+06 ave 1.51986e+06 max 1.51986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519856 Ave neighs/atom = 189.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.104612466745, Press = -0.640520737628694 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58421.027 -58421.027 -58685.372 -58685.372 255.66494 255.66494 45692.651 45692.651 1496.5758 1496.5758 12000 -58426.618 -58426.618 -58684.71 -58684.71 249.61739 249.61739 45744.461 45744.461 -3584.6023 -3584.6023 Loop time of 302.682 on 1 procs for 1000 steps with 8000 atoms Performance: 0.285 ns/day, 84.078 hours/ns, 3.304 timesteps/s 38.3% CPU use with 1 Ms x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.93 | 300.93 | 300.93 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2407 | 0.2407 | 0.2407 | 0.0 | 0.08 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.8592 | 0.8592 | 0.8592 | 0.0 | 0.28 Other | | 0.1176 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759808 ave 759808 max 759808 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51962e+06 ave 1.51962e+06 max 1.51962e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519616 Ave neighs/atom = 189.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.345090417691, Press = 9.3456550504855 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58341.662 -58341.662 -58647.776 -58647.776 296.06181 296.06181 45712.766 45712.766 3925.9408 3925.9408 13000 -58329.928 -58329.928 -58640.614 -58640.614 300.48409 300.48409 45725.579 45725.579 3460.4483 3460.4483 Loop time of 336.108 on 1 procs for 1000 steps with 8000 atoms Performance: 0.257 ns/day, 93.363 hours/ns, 2.975 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 334.86 | 334.86 | 334.86 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1943 | 0.1943 | 0.1943 | 0.0 | 0.06 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.91349 | 0.91349 | 0.91349 | 0.0 | 0.27 Other | | 0.1376 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759805 ave 759805 max 759805 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51961e+06 ave 1.51961e+06 max 1.51961e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519610 Ave neighs/atom = 189.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.434097036651, Press = -3.87832381689254 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58329.928 -58329.928 -58640.614 -58640.614 300.48409 300.48409 45725.579 45725.579 3460.4483 3460.4483 14000 -58340.822 -58340.822 -58644.705 -58644.705 293.9046 293.9046 45757.405 45757.405 -18.600759 -18.600759 Loop time of 349.908 on 1 procs for 1000 steps with 8000 atoms Performance: 0.247 ns/day, 97.197 hours/ns, 2.858 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 348.48 | 348.48 | 348.48 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37496 | 0.37496 | 0.37496 | 0.0 | 0.11 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.95695 | 0.95695 | 0.95695 | 0.0 | 0.27 Other | | 0.09475 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759790 ave 759790 max 759790 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51958e+06 ave 1.51958e+06 max 1.51958e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519580 Ave neighs/atom = 189.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.466493636252, Press = -4.25007644021744 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58340.822 -58340.822 -58644.705 -58644.705 293.9046 293.9046 45757.405 45757.405 -18.600759 -18.600759 15000 -58341.651 -58341.651 -58644.527 -58644.527 292.93069 292.93069 45772.73 45772.73 -1547.1987 -1547.1987 Loop time of 350.373 on 1 procs for 1000 steps with 8000 atoms Performance: 0.247 ns/day, 97.326 hours/ns, 2.854 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 349.11 | 349.11 | 349.11 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33041 | 0.33041 | 0.33041 | 0.0 | 0.09 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.87872 | 0.87872 | 0.87872 | 0.0 | 0.25 Other | | 0.05531 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759821 ave 759821 max 759821 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51964e+06 ave 1.51964e+06 max 1.51964e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519642 Ave neighs/atom = 189.955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.448244375864, Press = -1.18613419921988 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58341.651 -58341.651 -58644.527 -58644.527 292.93069 292.93069 45772.73 45772.73 -1547.1987 -1547.1987 16000 -58339.508 -58339.508 -58644.394 -58644.394 294.87532 294.87532 45777.045 45777.045 -1837.7509 -1837.7509 Loop time of 349.476 on 1 procs for 1000 steps with 8000 atoms Performance: 0.247 ns/day, 97.077 hours/ns, 2.861 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 348.13 | 348.13 | 348.13 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31339 | 0.31339 | 0.31339 | 0.0 | 0.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.94551 | 0.94551 | 0.94551 | 0.0 | 0.27 Other | | 0.08786 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759797 ave 759797 max 759797 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51959e+06 ave 1.51959e+06 max 1.51959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519594 Ave neighs/atom = 189.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.287969273371, Press = 2.44438641087699 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58339.508 -58339.508 -58644.394 -58644.394 294.87532 294.87532 45777.045 45777.045 -1837.7509 -1837.7509 17000 -58345.376 -58345.376 -58645.565 -58645.565 290.33189 290.33189 45762.162 45762.162 -737.96597 -737.96597 Loop time of 331.812 on 1 procs for 1000 steps with 8000 atoms Performance: 0.260 ns/day, 92.170 hours/ns, 3.014 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 330.59 | 330.59 | 330.59 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32212 | 0.32212 | 0.32212 | 0.0 | 0.10 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.79777 | 0.79777 | 0.79777 | 0.0 | 0.24 Other | | 0.09786 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759801 ave 759801 max 759801 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5196e+06 ave 1.5196e+06 max 1.5196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519602 Ave neighs/atom = 189.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.25613274773, Press = 10.2638739591323 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58345.376 -58345.376 -58645.565 -58645.565 290.33189 290.33189 45762.162 45762.162 -737.96597 -737.96597 18000 -58336.223 -58336.223 -58640.145 -58640.145 293.94267 293.94267 45721.645 45721.645 3782.2403 3782.2403 Loop time of 331.224 on 1 procs for 1000 steps with 8000 atoms Performance: 0.261 ns/day, 92.007 hours/ns, 3.019 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 329.85 | 329.85 | 329.85 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28941 | 0.28941 | 0.28941 | 0.0 | 0.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.97002 | 0.97002 | 0.97002 | 0.0 | 0.29 Other | | 0.1179 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759802 ave 759802 max 759802 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5196e+06 ave 1.5196e+06 max 1.5196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519604 Ave neighs/atom = 189.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.231455214266, Press = 7.73625457580276 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58336.223 -58336.223 -58640.145 -58640.145 293.94267 293.94267 45721.645 45721.645 3782.2403 3782.2403 19000 -58341.021 -58341.021 -58645.787 -58645.787 294.75896 294.75896 45729.605 45729.605 2436.8241 2436.8241 Loop time of 333.489 on 1 procs for 1000 steps with 8000 atoms Performance: 0.259 ns/day, 92.636 hours/ns, 2.999 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 332.17 | 332.17 | 332.17 | 337.21 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17305 | 0.17305 | 0.17305 | 0.0 | 0.05 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.82201 | 0.82201 | 0.82201 | 0.0 | 0.24 Other | | 0.07836 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759914 ave 759914 max 759914 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51983e+06 ave 1.51983e+06 max 1.51983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519828 Ave neighs/atom = 189.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.032619414595, Press = -1.78292421053951 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58428.224 -58428.224 -58691.034 -58691.034 254.18037 254.18037 45662.583 45662.583 3774.1817 3774.1817 20000 -58424.596 -58424.596 -58686.566 -58686.566 253.36792 253.36792 45717.363 45717.363 -1121.9191 -1121.9191 Loop time of 336.144 on 1 procs for 1000 steps with 8000 atoms Performance: 0.257 ns/day, 93.373 hours/ns, 2.975 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 334.97 | 334.97 | 334.97 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22327 | 0.22327 | 0.22327 | 0.0 | 0.07 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.87133 | 0.87133 | 0.87133 | 0.0 | 0.26 Other | | 0.07799 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759945 ave 759945 max 759945 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51989e+06 ave 1.51989e+06 max 1.51989e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519890 Ave neighs/atom = 189.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.998486286246, Press = 1.43083348171145 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58424.596 -58424.596 -58686.566 -58686.566 253.36792 253.36792 45717.363 45717.363 -1121.9191 -1121.9191 21000 -58429.481 -58429.481 -58686.769 -58686.769 248.83872 248.83872 45706.433 45706.433 -223.68264 -223.68264 Loop time of 313.234 on 1 procs for 1000 steps with 8000 atoms Performance: 0.276 ns/day, 87.009 hours/ns, 3.193 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 312.04 | 312.04 | 312.04 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20294 | 0.20294 | 0.20294 | 0.0 | 0.06 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.85085 | 0.85085 | 0.85085 | 0.0 | 0.27 Other | | 0.1382 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759917 ave 759917 max 759917 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51983e+06 ave 1.51983e+06 max 1.51983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519834 Ave neighs/atom = 189.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.997490751251, Press = -3.7525856594419 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58429.481 -58429.481 -58686.769 -58686.769 248.83872 248.83872 45706.433 45706.433 -223.68264 -223.68264 22000 -58424.178 -58424.178 -58685.995 -58685.995 253.21942 253.21942 45684.174 45684.174 2058.5722 2058.5722 Loop time of 309.201 on 1 procs for 1000 steps with 8000 atoms Performance: 0.279 ns/day, 85.889 hours/ns, 3.234 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 307.87 | 307.87 | 307.87 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28213 | 0.28213 | 0.28213 | 0.0 | 0.09 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.90897 | 0.90897 | 0.90897 | 0.0 | 0.29 Other | | 0.1381 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759926 ave 759926 max 759926 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51985e+06 ave 1.51985e+06 max 1.51985e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519852 Ave neighs/atom = 189.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.974578420631, Press = 0.535040495394544 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58424.178 -58424.178 -58685.995 -58685.995 253.21942 253.21942 45684.174 45684.174 2058.5722 2058.5722 23000 -58426.486 -58426.486 -58690.071 -58690.071 254.92989 254.92989 45732.073 45732.073 -2803.4968 -2803.4968 Loop time of 309.242 on 1 procs for 1000 steps with 8000 atoms Performance: 0.279 ns/day, 85.901 hours/ns, 3.234 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 308.13 | 308.13 | 308.13 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24102 | 0.24102 | 0.24102 | 0.0 | 0.08 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.79735 | 0.79735 | 0.79735 | 0.0 | 0.26 Other | | 0.07785 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759918 ave 759918 max 759918 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51984e+06 ave 1.51984e+06 max 1.51984e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519836 Ave neighs/atom = 189.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.969573442805, Press = -0.357505881315824 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58426.486 -58426.486 -58690.071 -58690.071 254.92989 254.92989 45732.073 45732.073 -2803.4968 -2803.4968 24000 -58424.015 -58424.015 -58686.4 -58686.4 255761.563 45761.563 4545.3632 4545.3632 Loop time of 309.442 on 1 procs for 1000 steps with 8000 atoms Performance: 0.279 ns/day, 85.956 hours/ns, 3.232 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 308.04 | 308.04 | 308.04 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20314 | 0.20314 | 0.20314 | 0.0 | 0.07 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 1.0631 | 1.0631 | 1.0631 | 0.0 | 0.34 Other | | 0.1378 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759549 ave 759549 max 759549 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5191e+06 ave 1.5191e+06 max 1.5191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519098 Ave neighs/atom = 189.887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.323807606682, Press = -1.12357455145322 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58253.197 -58253.197 -58601.987 -58601.987 337.33677 337.33677 45761.563 45761.563 4545.3632 4545.3632 25000 -58261.75 -58261.75 -58603.007 -58603.007 330.05025 330.05025 45824.546 45824.546 -1870.9006 -1870.9006 Loop time of 312.331 on 1 procs for 1000 steps with 8000 atoms Performance: 0.277 ns/day, 86.759 hours/ns, 3.202 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 311.16 | 311.16 | 311.16 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18304 | 0.18304 | 0.18304 | 0.0 | 0.06 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.86136 | 0.86136 | 0.86136 | 0.0 | 0.28 Other | | 0.1259 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759694 ave 759694 max 759694 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51939e+06 ave 1.51939e+06 max 1.51939e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519388 Ave neighs/atom = 189.923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.273813992758, Press = 1.00864712980409 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58261.75 -58261.75 -58603.007 -58603.007 330.05025 330.05025 45824.546 45824.546 -1870.9006 -1870.9006 26000 -58255.546 -58255.546 -58598.973 -58598.973 332.14992 332.14992 45801.36 45801.36 777.74761 777.74761 Loop time of 310.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.279 ns/day, 86.167 hours/ns, 3.224 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 309.01 | 309.01 | 309.01 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24308 | 0.24308 | 0.24308 | 0.0 | 0.08 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.84942 | 0.84942 | 0.84942 | 0.0 | 0.27 Other | | 0.09798 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759580 ave 759580 max 759580 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51916e+06 ave 1.51916e+06 max 1.51916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519160 Ave neighs/atom = 189.895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.267862580895, Press = -2.6788207637558 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58255.546 -58255.546 -58598.973 -58598.973 332.14992 332.14992 45801.36 45801.36 777.74761 777.74761 27000 -58256.802 -58256.802 -58599.711 -58599.711 331.64901 331.64901 45804.907 45804.907 334.03786 334.03786 Loop time of 308.649 on 1 procs for 1000 steps with 8000 atoms Performance: 0.280 ns/day, 85.736 hours/ns, 3.240 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 307.48 | 307.48 | 307.48 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18318 | 0.18318 | 0.18318 | 0.0 | 0.06 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.90988 | 0.90988 | 0.90988 | 0.0 | 0.29 Other | | 0.07761 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759589 ave 759589 max 759589 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51918e+06 ave 1.51918e+06 max 1.51918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519178 Ave neighs/atom = 189.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.301268882501, Press = 1.8760825841575 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58256.802 -58256.802 -58599.711 -58599.711 331.64901 331.64901 45804.907 45804.907 334.03786 334.03786 28000 -58254.755 -58254.755 -58599.376 -58599.376 333.305 333.305 45825.386 45825.386 -1466.342 -1466.342 Loop time of 302.756 on 1 procs for 1000 steps with 8000 atoms Performance: 0.285 ns/day, 84.099 hours/ns, 3.303 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.57 | 301.57 | 301.57 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18306 | 0.18306 | 0.18306 | 0.0 | 0.06 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.88844 | 0.88844 | 0.88844 | 0.0 | 0.29 Other | | 0.1177 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759618 ave 759618 max 759618 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51924e+06 ave 1.51924e+06 max 1.51924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519236 Ave neighs/atom = 189.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.359365424411, Press = -2.41697999394698 Setting up Verlet run ... Unit style : metal Current step : 28 Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58337.976 -58337.976 -58642.203 -58642.203 294.23684 294.23684 45818.852 45818.852 -5551.5538 -5551.5538 29000 -58341.782 -58341.782 -58642.545 -58642.545 290.88718 290.88718 45788.203 45788.203 -2811.4091 -2811.4091 Loop time of 288.068 on 1 procs for 1000 steps with 8000 atoms Performance: 0.300 ns/day, 80.019 hours/ns, 3.471 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.93 | 286.93 | 286.93 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20232 | 0.20232 | 0.20232 | 0.0 | 0.07 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.85221 | 0.85221 | 0.85221 | 0.0 | 0.30 Other | | 0.0806 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759743 ave 759743 max 759743 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51949e+06 ave 1.51949e+06 max 1.51949e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519486 Ave neighs/atom = 189.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.232491982002, Press = 3.32634192620352 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58341.782 -58341.782 -58642.545 -58642.545 290.88718 290.88718 45788.203 45788.203 -2811.4091 -2811.4091 30000 -58334.965 -58334.965 -58639.638 -58639.638 294.66857 294.66857 45759.085 45759.085 325.82613 325.82613 Loop time of 278.713 on 1 procs for 1000 steps with 8000 atoms Performance: 0.310 ns/day, 77.420 hours/ns, 3.588 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.76 | 277.76 | 277.76 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18058 | 0.18058 | 0.18058 | 0.0 | 0.06 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.69044 | 0.69044 | 0.69044 | 0.0 | 0.25 Other | | 0.07774 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759778 ave 759778 max 759778 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51956e+06 ave 1.51956e+06 max 1.51956e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519556 Ave neighs/atom = 189.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.224458161479, Press = 2.62058461239964 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58334.965 -58334.965 -58639.638 -58639.638 294.66857 294.66857 45759.085 45759.085 325.82613 325.82613 31000 -58344.735 -58344.735 -58647.683 -58647.683 293.00028 293.00028 45734.041 45734.041 1889.7021 1889.7021 Loop time of 266.027 on 1 procs for 1000 steps with 8000 atoms Performance: 0.325 ns/day, 73.896 hours/ns, 3.759 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.98 | 264.98 | 264.98 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22164 | 0.22164 | 0.22164 | 0.0 | 0.08 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.78989 | 0.78989 | 0.78989 | 0.0 | 0.30 Other | | 0.03771 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759804 ave 759804 max 759804 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51961e+06 ave 1.51961e+06 max 1.51961e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519608 Ave neighs/atom = 189.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.195528753626, Press = 1.68486451836777 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58344.735 -58344.735 -58647.683 -58647.683 293.00028 293.00028 45734.041 45734.041 1889.7021 1889.7021 32000 -58338.944 -58338.944 -58643.501 -58643.501 294.55591 294.55591 45736.178 45736.178 2131.4413 2131.4413 Loop time of 254.933 on 1 procs for 1000 steps with 8000 atoms Performance: 0.339 ns/day, 70.815 hours/ns, 3.923 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 253.87 | 253.87 | 253.87 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20058 | 0.20058 | 0.20058 | 0.0 | 0.08 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.78089 | 0.78089 | 0.78089 | 0.0 | 0.31 Other | | 0.07829 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759853 ave 759853 max 759853 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51971e+06 ave 1.51971e+06 max 1.51971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519706 Ave neighs/atom = 189.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.181108569001, Press = -0.673453417557989 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58338.944 -58338.944 -58643.501 -58643.501 294.55591 294.55591 45736.178 45736.178 2131.4413 2131.4413 33000 -58341.545 -58341.545 -58646.95 -58646.95 295.37707 295.37707 45760.248 45760.248 -518.78991 -518.78991 Loop time of 274.567 on 1 procs for 1000 steps with 8000 atoms Performance: 0.315 ns/day, 76.269 hours/ns, 3.642 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.33 | 273.33 | 273.33 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18709 | 0.18709 | 0.18709 | 0.0 | 0.07 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.94973 | 0.94973 | 0.94973 | 0.0 | 0.35 Other | | 0.1026 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759831 ave 759831 max 759831 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51966e+06 ave 1.51966e+06 max 1.51966e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519662 Ave neighs/atom = 189.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.178914657172, Press = -2.85643881949185 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58341.545 -58341.545 -58646.95 -58646.95 295.37707 295.37707 45760.248 45760.248 -518.78991 -518.78991 34000 -58335.017 -58335.017 -58641.714 -58641.714 296.62581 296.62581 45802.361 45802.361 -3984.9106 -3984.9106 Loop time of 304.351 on 1 procs for 1000 steps with 8000 atoms Performance: 0.284 ns/day, 84.542 hours/ns, 3.286 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.22 | 303.22 | 303.22 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14975 | 0.14975 | 0.14975 | 0.0 | 0.05 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.86809 | 0.86809 | 0.86809 | 0.0 | 0.29 Other | | 0.1113 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759830 ave 759830 max 759830 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51966e+06 ave 1.51966e+06 max 1.51966e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519660 Ave neighs/atom = 189.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.220673082521, Press = -1.32450135916295 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58335.017 -58335.017 -58641.714 -58641.714 296.62581 296.62581 45802.361 45802.361 -3984.9106 -3984.9106 35000 -58337.993 -58337.993 -58645.498 -58645.498 297.40701 297.40701 45776.07 45776.07 -1778.5311 -1778.5311 Loop time of 300.452 on 1 procs for 1000 steps with 8000 atoms Performance: 0.288 ns/day, 83.459 hours/ns, 3.328 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.19 | 299.19 | 299.19 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36097 | 0.36097 | 0.36097 | 0.0 | 0.12 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.82383 | 0.82383 | 0.82383 | 0.0 | 0.27 Other | | 0.08164 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759767 ave 759767 max 759767 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51953e+06 ave 1.51953e+06 max 1.51953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519534 Ave neighs/atom = 189.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.20947444939, Press = 1.2562223487903 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58337.993 -58337.993 -58645.498 -58645.498 297.40701 297.40701 45776.07 45776.07 -1778.5311 -1778.5311 36000 -58338.958 -58338.958 -58641.893 -58641.893 292.98732 292.98732 45757.779 45757.779 214.20059 214.20059 Loop time of 290.106 on 1 procs for 1000 steps with 8000 atoms Performance: 0.298 ns/day, 80.585 hours/ns, 3.447 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 288.84 | 288.84 | 288.84 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25939 | 0.25939 | 0.25939 | 0.0 | 0.09 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.86613 | 0.86613 | 0.86613 | 0.0 | 0.30 Other | | 0.1412 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759802 ave 759802 max 759802 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5196e+06 ave 1.5196e+06 max 1.5196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519604 Ave neighs/atom = 189.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.21032224956, Press = 1.69157919263661 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58338.958 -58338.958 -58641.893 -58641.893 292.98732 292.98732 45757.779 45757.779 214.20059 214.20059 37000 -58343.088 -58343.088 -58642.136 -58642.136 289.22802 289.22802 45743.32 45743.32 1464.2599 1464.2599 Loop time of 284.444 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 79.012 hours/ns, 3.516 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 283.42 | 283.42 | 283.42 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23323 | 0.23323 | 0.23323 | 0.0 | 0.08 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.66792 | 0.66792 | 0.66792 | 0.0 | 0.23 Other | | 0.1199 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759830 ave 759830 max 759830 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51966e+06 ave 1.51966e+06 max 1.51966e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519660 Ave neighs/atom = 189.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.197337436698, Press = 1.12506714625322 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58343.088 -58343.088 -58642.136 -58642.136 289.22802 289.22802 45743.32 45743.32 1464.2599 1464.2599 38000 -58337.934 -58337.934 -58640.318 -58640.318 292.45442 292.45442 45739.302 45739.302 2174.6944 2174.6944 Loop time of 266.415 on 1 procs for 1000 steps with 8000 atoms Performance: 0.324 ns/day, 74.004 hours/ns, 3.754 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.51 | 265.51 | 265.51 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17159 | 0.17159 | 0.17159 | 0.0 | 0.06 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.62746 | 0.62746 | 0.62746 | 0.0 | 0.24 Other | | 0.102 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759825 ave 759825 max 759825 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51965e+06 ave 1.51965e+06 max 1.51965e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519650 Ave neighs/atom = 189.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.207997265484, Press = -0.227037641434377 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58337.934 -58337.934 -58640.318 -58640.318 292.45442 292.45442 45739.302 45739.302 2174.6944 2174.6944 39000 -58335.122 -58335.122 -58642.18 -58642.18 296.97537 296.97537 45766.485 45766.485 -635.19766 -635.19766 Loop time of 265.625 on 1 procs for 1000 steps with 8000 atoms Performance: 0.325 ns/day, 73.785 hours/ns, 3.765 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.65 | 264.65 | 264.65 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17184 | 0.17184 | 0.17184 | 0.0 | 0.06 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.74696 | 0.74696 | 0.74696 | 0.0 | 0.28 Other | | 0.06134 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759837 ave 759837 max 759837 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51967e+06 ave 1.51967e+06 max 1.51967e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519674 Ave neighs/atom = 189.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.214361674941, Press = -2.09724381255852 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58335.122 -58335.122 -58642.18 -58642.18 296.97537 296.97537 45766.485 45766.485 -635.19766 -635.19766 40000 -58341.086 -58341.086 -58644.814 -58644.814 293.75474 293.75474 45789.805 45789.805 -3126.7983 -3126.7983 Loop time of 264.737 on 1 procs for 1000 steps with 8000 atoms Performance: 0.326 ns/day, 73.538 hours/ns, 3.777 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.89 | 263.89 | 263.89 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23285 | 0.23285 | 0.23285 | 0.0 | 0.09 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.51676 | 0.51676 | 0.51676 | 0.0 | 0.20 Other | | 0.1021 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759818 ave 759818 max 759818 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51964e+06 ave 1.51964e+06 max 1.51964e+06 min Histogram: 1 0 0 0 0 0 Total # of neighbors = 1519534 Ave neighs/atom = 189.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.269951809917, Press = -2.43641135460212 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58297.933 -58297.933 -58624.524 -58624.524 315.86729 315.86729 45798.579 45798.579 -1693.7798 -1693.7798 41000 -58292.257 -58292.257 -58622.437 -58622.437 319.33769 319.33769 45796.884 45796.884 -1219.0932 -1219.0932 Loop time of 255.026 on 1 procs for 1000 steps with 8000 atoms Performance: 0.339 ns/day, 70.841 hours/ns, 3.921 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.14 | 254.14 | 254.14 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1521 | 0.1521 | 0.1521 | 0.0 | 0.06 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.65413 | 0.65413 | 0.65413 | 0.0 | 0.26 Other | | 0.08051 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759698 ave 759698 max 759698 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5194e+06 ave 1.5194e+06 max 1.5194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519396 Ave neighs/atom = 189.924 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.264509898897, Press = 2.05495961440955 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58292.257 -58292.257 -58622.437 -58622.437 319.33769 319.33769 45796.884 45796.884 -1219.0932 -1219.0932 42000 -58300.76 -58300.76 -58627.199 -58627.199 315.71974 315.71974 45757.71 45757.71 1933.1528 1933.1528 Loop time of 219.66 on 1 procs for 1000 steps with 8000 atoms Performance: 0.393 ns/day, 61.017 hours/ns, 4.552 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.89 | 218.89 | 218.89 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15442 | 0.15442 | 0.15442 | 0.0 | 0.07 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.53833 | 0.53833 | 0.53833 | 0.0 | 0.25 Other | | 0.08201 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759696 ave 759696 max 759696 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51939e+06 ave 1.51939e+06 max 1.51939e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519392 Ave neighs/atom = 189.924 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.259925916552, Press = -0.5981112268825 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58300.76 -58300.76 -58627.199 -58627.199 315.71974 315.71974 45757.71 45757.71 1933.1528 1933.1528 43000 -58293.077 -58293.077 -58615.565 -58615.565 311.89795 311.89795 45811.033 45811.033 -2184.1745 -2184.1745 Loop time of 211.829 on 1 procs for 1000 steps with 8000 atoms Performance: 0.408 ns/day, 58.841 hours/ns, 4.721 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.89 | 210.89 | 210.89 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19011 | 0.19011 | 0.19011 | 0.0 | 0.09 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.67122 | 0.67122 | 0.67122 | 0.0 | 0.32 Other | | 0.0826 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759712 ave 759712 max 759712 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51942e+06 ave 1.51942e+06 max 1.51942e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519424 Ave neighs/atom = 189.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.268789654546, Press = -0.352690374914995 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58293.077 -58293.077 -58615.565 -58615.565 311.89795 311.89795 45811.033 45811.033 -2184.1745 -2184.1745 44000 -58305.789 -58305.789 -58623.923 -58623.923 307.68749 307.68749 45766.304 45766.304 1404.5996 1404.5996 Loop time of 209.323 on 1 procs for 1000 steps with 8000 atoms Performance: 0.413 ns/day, 58.145 hours/ns, 4.777 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.62 | 208.62 | 208.62 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15583 | 0.15583 | 0.15583 | 0.0 | 0.07 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.46861 | 0.46861 | 0.46861 | 0.0 | 0.22 Other | | 0.08235 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759621 ave 759621 max 759621 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51924e+06 ave 1.51924e+06 max 1.51924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519242 Ave neighs/atom = 189.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.240274978486, Press = 1.33038242241695 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58305.789 -58305.789 -58623.923 -58623.923 307.68749 307.68749 45766.304 45766.304 1404.5996 1404.5996 45000 -58297.745 -58297.745 -58620.99 -58620.99 312.63 312.63 45779.386 45779.386 488.601 488.601 Loop time of 210.332 on 1 procs for 1000 steps with 8000 atoms Performance: 0.411 ns/day, 58.426 hours/ns, 4.754 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.58 | 209.58 | 209.58 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1144 | 0.1144 | 0.1144 | 0.0 | 0.05 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.55923 | 0.55923 | 0.55923 | 0.0 | 0.27 Other | | 0.08215 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759693 ave 759693 max 759693 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51939e+06 ave 1.51939e+06 max 1.51939e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519386 Ave neighs/atom = 189.923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.217295630228, Press = -1.31609815016077 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58297.745 -58297.745 -58620.99 -58620.99 312.63 312.63 45779.386 45779.386 488.601 488.601 46000 -58298.284 -58298.284 -58621.107 -58621.107 312.22266 312.22266 45814.439 45814.439 -2956.7545 -2956.7545 Loop time of 197.874 on 1 procs for 1000 steps with 8000 atoms Performance: 0.437 ns/day, 54.965 hours/ns, 5.054 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.09 | 197.09 | 197.09 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19445 | 0.19445 | 0.19445 | 0.0 | 0.10 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.50681 | 0.50681 | 0.50681 | 0.0 | 0.26 Other | | 0.08249 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759702 ave 759702 max 759702 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5194e+06 ave 1.5194e+06 max 1.5194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519404 Ave neighs/atom = 189.925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.197402794275, Press = 1.30963188698952 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58298.284 -58298.284 -58621.107 -58621.107 312.22266 312.22266 45814.439 45814.439 -2956.7545 -2956.7545 47000 -58299.754 -58299.754 -58625.943 -58625.943 315.47744 315.47744 45731.837 45731.837 4577.7304 4577.7304 Loop time of 190.841 on 1 procs for 1000 steps with 8000 atoms Performance: 0.453 ns/day, 53.011 hours/ns, 5.240 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.1 | 190.1 | 190.1 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13449 | 0.13449 | 0.13449 | 0.0 | 0.07 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.56872 | 0.56872 | 0.56872 | 0.0 | 0.30 Other | | 0.04248 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759632 ave 759632 max 759632 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51926e+06 ave 1.51926e+06 max 1.51926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519264 Ave neighs/atom = 189.908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.198434709555, Press = 0.83506192086453 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58299.754 -58299.754 -58625.943 -58625.943 315.47744 315.47744 45731.837 45731.837 4577.7304 4577.7304 48000 -58298.949 -58298.949 -58619.872 -58619.872 310.38527 310.38527 45799.5 45799.5 -1472.9298 -1472.9298 Loop time of 196.848 on 1 procs for 1000 steps with 8000 atoms Performance: 0.439 ns/day, 54.680 hours/ns, 5.080 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.03 | 196.03 | 196.03 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14403 | 0.14403 | 0.14403 | 0.0 | 0.07 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.62977 | 0.62977 | 0.62977 | 0.0 | 0.32 Other | | 0.04213 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759752 ave 759752 max 759752 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5195e+06 ave 1.5195e+06 max 1.5195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519504 Ave neighs/atom = 189.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.158756968935, Press = -0.758244768739786 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58298.949 -58298.949 -58619.872 -58619.872 310.38527 310.38527 45799.5 45799.5 -1472.9298 -1472.9298 49000 -58301.125 -58301.125 -58620.795 -58620.795 309.17279 309.17279 45781.746 45781.746 -29.368972 -29.368972 Loop time of 197.985 on 1 procs for 1000 steps with 8000 atoms Performance: 0.436 ns/day, 54.996 hours/ns, 5.051 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.23 | 197.23 | 197.23 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18431 | 0.18431 | 0.18431 | 0.0 | 0.09 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.52419 | 0.52419 | 0.52419 | 0.0 | 0.26 Other | | 0.04316 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759670 ave 759670 max 759670 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51934e+06 ave 1.51934e+06 max 1.51934e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519340 Ave neighs/atom = 189.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.154279224618, Press = 0.881980398646654 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58301.125 -58301.125 -58620.795 -58620.795 309.17279 309.17279 45781.746 45781.746 -29.368972 -29.368972 50000 -58302.325 -58302.325 -58622.018 -58622.018 309.19531 309.19531 45768.512 45768.512 1259.7388 1259.7388 Loop time of 199.254 on 1 procs for 1000 steps with 8000 atoms Performance: 0.434 ns/day, 55.348 hours/ns, 5.019 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.39 | 198.39 | 198.39 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29634 | 0.29634 | 0.29634 | 0.0 | 0.15 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.48336 | 0.48336 | 0.48336 | 0.0 | 0.24 Other | | 0.0831 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759626 ave 759626 max 759626 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51925e+06 ave 1.51925e+06 max 1.51925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519252 Ave neighs/atom = 189.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.140242788926, Press = -0.368373096105537 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58302.325 -58302.325 -58622.018 -58622.018 309.19531 309.19531 45768.512 45768.512 1259.7388 1259.7388 51000 -58294.147 -58294.147 -58621.018 -58621.018 316.13762 316.13762 45808.674 45808.674 -2210.9445 -2210.9445 Loop time of 184.359 on 1 procs for 1000 steps with 8000 atoms Performance: 0.469 ns/day, 51.211 hours/ns, 5.424 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.83 | 183.83 | 183.83 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11595 | 0.11595 | 0.11595 | 0.0 | 0.06 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.3685 | 0.3685 | 0.3685 | 0.0 | 0.20 Other | | 0.04245 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759651 ave 759651 max 759651 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5193e+06 ave 1.5193e+06 max 1.5193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519302 Ave neighs/atom = 189.913 Neighbor list builds = 0 Dangerous builds = 0 45783.7197866587 LAMMPS calculation completed