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 = 4.94936 4.94936 4.94936 Created orthogonal box = (0 0 0) to (49.4936 49.4936 49.4936) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000486135 secs Initial system volume: 121240.021422094 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 = 9.82562 ghost atom cutoff = 9.82562 binsize = 4.91281, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.82562 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7907.7834 -7907.7834 -8079.9924 -8079.9924 333.15 333.15 121240.02 121240.02 1517.3653 1517.3653 1000 -7695.2733 -7695.2733 -7877.46 -7877.46 352.45262 352.45262 125803.61 125803.61 905.65923 905.65923 Loop time of 21.1987 on 1 procs for 1000 steps with 4000 atoms Performance: 4.076 ns/day, 5.889 hours/ns, 47.173 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.751 | 20.751 | 20.751 | 0.0 | 97.89 Neigh | 0.084345 | 0.084345 | 0.084345 | 0.0 | 0.40 Comm | 0.044088 | 0.044088 | 0.044088 | 0.0 | 0.21 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.27913 | 0.27913 | 0.27913 | 0.0 | 1.32 Other | | 0.03992 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6290 ave 6290 max 6290 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: 534050 ave 534050 max 534050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534050 Ave neighs/atom = 133.512 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7695.2733 -7695.2733 -7877.46 -7877.46 352.45262 352.45262 125803.61 125803.61 905.65923 905.65923 2000 -7709.469 -7709.469 -7886.9903 -7886.9903 343.42708 343.42708 125902.45 125902.45 -184.41214 -184.41214 Loop time of 21.4834 on 1 procs for 1000 steps with 4000 atoms Performance: 4.022 ns/day, 5.968 hours/ns, 46.548 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.035 | 21.035 | 21.035 | 0.0 | 97.91 Neigh | 0.083058 | 0.083058 | 0.083058 | 0.0 | 0.39 Comm | 0.10495 | 0.10495 | 0.10495 | 0.0 | 0.49 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.22049 | 0.22049 | 0.22049 | 0.0 | 1.03 Other | | 0.04023 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6237 ave 6237 max 6237 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: 532766 ave 532766 max 532766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532766 Ave neighs/atom = 133.191 Neighbor list blds = 3 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7803.1316 -7803.1316 -7937.0795 -7937.0795 259.13131 259.13131 124596.78 124596.78 139.90722 139.90722 3000 -7804.5638 -7804.5638 -7933.9657 -7933.9657 250.33663 250.33663 124758.28 124758.28 -170.09324 -170.09324 Loop time of 20.7384 on 1 procs for 1000 steps with 4000 atoms Performance: 4.166 ns/day, 5.761 hours/ns, 48.220 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 | 20.235 | 20.235 | 20.235 | 0.0 | 97.57 Neigh | 0.070421 | 0.070421 | 0.070421 | 0.0 | 0.34 Comm | 0.064192 | 0.064192 | 0.064192 | 0.0 | 0.31 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.32846 | 0.32846 | 0.32846 | 0.0 | 1.58 Other | | 0.04 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6265 ave 6265 max 6265 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: 538348 ave 538348 max 538348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538348 Ave neighs/atom = 134.587 Neighbor list builds = 3 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7804.5638 -7804.5638 -7933.9657 -7933.9657 250.33663 250.33663 124758.28 124758.28 -170.09324 -170.09324 4000 -7809.601 -7809.601 -7939.1116 -7939.1116 250.54704 250.54704 124618.25 124618.25 -72.844901 -72.844901 Loop time of 22.4901 on 1 procs for 1000 steps with 4000 atoms Performance: 3.842 ns/day, 6.247 hours/ns, 44.464 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.895 | 21.895 | 21.895 | 0.0 | 97.35 Neigh | 0.089359 | 0.089359 | 0.089359 | 0.0 | 0.40 Comm | 0.074162 | 0.074162 | 0.074162 | 0.0 | 0.33 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.30155 | 0.30155 | 0.30155 | 0.0 | 1.34 Other | | 0.1305 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6276 ave 6276 max 6276 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: 538378 ave 538378 max 538378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538378 Ave neighs/atom = 134.595 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7809.601 -7809.601 -7939.1116 -7939.1116 250.54704 250.54704 124618.25 124618.25 -72.844901 -72.844901 5000 -7812.1901 -7812.1901 -7941.38 -7941.38 249.9267 249.9267 124426.18 124426.18 382.88033 382.88033 Loop time of 24.9404 on 1 procs for 1000 steps with 4000 atoms Performance: 3.464 ns/day, 6.928 hours/ns, 40.096 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threadds MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.441 | 24.441 | 24.441 | 0.0 | 97.51 Neigh | 0.15333 | 0.15333 | 0.15333 | 0.0 | 0.61 Comm | 0.082751 | 0.082751 | 0.082751 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36781 | 0.36781 | 0.36781 | 0.0 | 1.47 Other | | 0.0196 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6166 ave 6166 max 6166 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: 533272 ave 533272 max 533272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533272 Ave neighs/atom = 133.318 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 332.133891773718, Press = -183.936756764414 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7721.4553 -7721.4553 -7891.9256 -7891.9256 329.78649 329.78649 125785.96 125785.96 -196.74195 -196.74195 6000 -7719.1912 -7719.1912 -7892.9201 -7892.9201 336.09045 336.09045 125775.68 125775.68 -180.33775 -180.33775 Loop time of 25.458 on 1 procs for 1000 steps with 4000 atoms Performance: 3.394 ns/day, 7.072 hours/ns, 39.280 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.947 | 24.947 | 24.947 | 0.0 | 97.99 Neigh | 0.1243 | 0.1243 | 0.1243 | 0.0 | 0.49 Comm | 0.10343 | 0.10343 | 0.10343 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26291 | 0.26291 | 0.26291 | 0.0 | 1.03 Other | | 0.01989 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6301 ave 6301 max 6301 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: 533220 ave 533220 max 533220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533220 Ave neighs/atom = 133.305 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 332.44038163231, Press = 15.8702505242075 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7719.1912 -7719.1912 -7892.9201 -7892.9201 336.09045 336.09045 125775.68 125775.68 -180.33775 -180.33775 7000 -7721.9856 -7721.9856 -7894.0858 -7894.0858 332.9394 332.9394 125478.59 125478.59 659.20837 659.20837 Loop time of 25.2659 on 1 procs for 1000 steps with 4000 atoms Performance: 3.420 ns/day, 7.018 hours/ns, 39.579 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.772 | 24.772 | 24.772 | 0.0 | 98.05 Neigh | 0.12637 | 0.12637 | 0.12637 | 0.0 | 0.50 Comm | 0.064187 | 0.064187 | 0.064187 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26311 | 0.26311 | 0.26311 | 0.0 | 1.04 Other | | 0.03973 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6213 ave 6213 max 6213 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: 533700 ave 533700 max 533700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533700 Ave neighs/atom = 133.425 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 332.908896753374, Press = -0.283611954066376 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7721.9856 -7721.9856 -7894.0858 -7894.0858 332.9394 332.9394 125478.59 125478.59 659.20837 659.20837 8000 -7724.1782 -7724.1782 -7894.6536 -7894.6536 329.79623 329.79623 125735.59 125735.59 -223.10269 -223.10269 Loop time of 25.3568 on 1 procs for 1000 steps with 4000 atoms Performance: 3.407 ns/day, 7.044 hours/ns, 39.437 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.8 | 24.8 | 24.8 | 0.0 | 97.80 Neigh | 0.15065 | 0.15065 | 0.15065 | 0.0 | 0.59 Comm | 0.063412 | 0.063412 | 0.063412 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26299 | 0.26299 | 0.26299 | 0.0 | 1.04 Other | | 0.07987 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6240 ave 6240 max 6240 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: 533618 ave 533618 max 533618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533618 Ave neighs/atom = 133.405 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.054345137715, Press = -4.92298158068471 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7724.1782 -7724.1782 -7894.6536 -7894.6536 329.79623 329.79623 125735.59 125735.59 -223.10269 -223.10269 9000 -7721.1604 -7721.1604 -7891.8583 -7891.8583 330.22677 330.22677 125926.06 125926.06 -598.94601 -598.94601 Loop time of 25.4834 on 1 procs for 1000 steps with 4000 atoms Performance: 3.390 ns/day, 7.079 hours/ns, 39.241 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.851 | 24.851 | 24.851 | 0.0 | 97.52 Neigh | 0.14711 | 0.14711 | 0.14711 | 0.0 | 0.58 Comm | 0.063274 | 0.063274 | 0.063274 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36259 | 0.36259 | 0.36259 | 0.0 | 1.42 Other | | 0.05984 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6286 ave 6286 max 6286 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: 533324 ave 533324 max 533324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533324 Ave neighs/atom = 133.331 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 332.975627884996, Press = 1.94311534375021 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7721.1604 -7721.1604 -7891.8583 -7891.8583 330.22677 330.22677 125926.06 125926.06 -598.94601 -598.94601 10000 -7717.8281 -7717.8281 -7889.444 -77.6996 252.91082 252.91082 124625.74 124625.74 -7.4349027 -7.4349027 Loop time of 25.0333 on 1 procs for 1000 steps with 4000 atoms Performance: 3.451 ns/day, 6.954 hours/ns, 39.947 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.467 | 24.467 | 24.467 | 0.0 | 97.74 Neigh | 0.10163 | 0.10163 | 0.10163 | 0.0 | 0.41 Comm | 0.10291 | 0.10291 | 0.10291 | 0.0 | 0.41 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.3419 | 0.3419 | 0.3419 | 0.0 | 1.37 Other | | 0.01965 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6205 ave 6205 max 6205 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: 538374 ave 538374 max 538374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538374 Ave neighs/atom = 134.594 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 252.995817142432, Press = -2.01214804151848 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7806.9671 -7806.9671 -7937.6996 -7937.6996 252.91082 252.91082 124625.74 124625.74 -7.4349027 -7.4349027 11000 -7808.2899 -7808.2899 -7939.1801 -7939.1801 253.21607 253.21607 124527.25 124527.25 213.68876 213.68876 Loop time of 25.1497 on 1 procs for 1000 steps with 4000 atoms Performance: 3.435 ns/day, 6.986 hours/ns, 39.762 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.536 | 24.536 | 24.536 | 0.0 | 97.56 Neigh | 0.087963 | 0.087963 | 0.087963 | 0.0 | 0.35 Comm | 0.082905 | 0.082905 | 0.082905 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38262 | 0.38262 | 0.38262 | 0.0 | 1.52 Other | | 0.0599 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6215 ave 6215 max 6215 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: 538514 ave 538514 max 538514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538514 Ave neighs/atom = 134.629 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.177111822774, Press = 0.986768972429632 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7808.2899 -7808.2899 -7939.1801 -7939.1801 253.21607 253.21607 124527.25 124527.25 213.68876 213.68876 12000 -7808.1747 -7808.1747 -7936.9154 -7936.9154 249.0577 249.0577 124662.87 124662.87 -139.59322 -139.59322 Loop time of 25.0737 on 1 procs for 1000 steps with 4000 atoms Performance: 3.446 ns/day, 6.965 hours/ns, 39.882 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.477 | 24.477 | 24.477 | 0.0 | 97.62 Neigh | 0.10998 | 0.10998 | 0.10998 | 0.0 | 0.44 Comm | 0.14327 | 0.14327 | 0.14327 | 0.0 | 0.57 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.30352 | 0.30352 | 0.3035 | 0.0 | 1.25 Other | | 0.01995 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6286 ave 6286 max 6286 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: 537784 ave 537784 max 537784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537784 Ave neighs/atom = 134.446 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 272.93941030866, Press = -0.407406575624013 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7784.5052 -7784.5052 -7925.9413 -7925.9413 273.61775 273.61775 124928.24 124928.24 -105.12982 -105.12982 13000 -7783.4615 -7783.4615 -7925.1215 -7925.1215 274.05079 274.05079 125189.15 125189.15 -870.00691 -870.00691 Loop time of 25.2487 on 1 procs for 1000 steps with 4000 atoms Performance: 3.422 ns/day, 7.014 hours/ns, 39.606 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.671 | 24.671 | 24.671 | 0.0 | 97.71 Neigh | 0.071138 | 0.071138 | 0.071138 | 0.0 | 0.28 Comm | 0.083678 | 0.083678 | 0.083678 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38245 | 0.38245 | 0.38245 | 0.0 | 1.51 Other | | 0.04007 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6208 ave 6208 max 6208 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: 537468 ave 537468 max 537468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537468 Ave neighs/atom = 134.367 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 272.907284016979, Press = -1.39342662607655 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7783.4615 -7783.4615 -7925.1215 -7925.1215 274.05079 274.05079 125189.15 125189.15 -870.00691 -870.00691 14000 -7787.2044 -7787.2044 -7928.2923 -7928.2923 272.94414 272.94414 124992.8 124992.8 -490.45755 -490.45755 Loop time of 23.7813 on 1 procs for 1000 steps with 4000 atoms Performance: 3.633 ns/day, 6.606 hours/ns, 42.050 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.187 | 23.187 | 23.187 | 0.0 | 97.50 Neigh | 0.10847 | 0.10847 | 0.10847 | 0.0 | 0.46 Comm | 0.063343 | 0.063343 | 0.063343 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36241 | 0.36241 | 0.36241 | 0.0 | 1.52 Other | | 0.06004 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 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: 537384 ave 537384 max 537384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537384 Ave neighs/atom = 134.346 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 272.929740387972, Press = -3.21113604197214 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7787.2044 -7787.2044 -7928.2923 -7928.2923 272.94414 272.94414 124992.8 124992.8 -490.45755 -490.45755 15000 -7793.1642 -7793.1642 -7929.4208 -7929.4208 263.59756 263.59756 124846.82 124846.82 -78.022318 -78.022318 Loop time of 25.2054 on 1 procs for 1000 steps with 4000 atoms Performance: 3.428 ns/day, 7.001 hours/ns, 39.674 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.696 | 24.696 | 24.696 | 0.0 | 97.98 Neigh | 0.088644 | 0.088644 | 0.088644 | 0.0 | 0.35 Comm | 0.0642 | 0.0642 | 0.0642 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24629 | 0.24629 | 0.24629 | 0.0 | 0.98 Other | | 0.11 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6165 ave 6165 max 6165 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: 537830 ave 537830 max 537830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537830 Ave neighs/atom = 134.458 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 272.924333428765, Press = -2.15844841834981 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7793.1642 -7793.1642 -7929.4208 -7929.4208 263.59756 263.59756 124846.82 124846.82 -78.022318 -78.022318 16000 -7780.9402 -7780.9402 -7926.179 -7926.179 280.97433 280.97433 124819.1 124819.1 278.13178 278.13178 Loop time of 25.1576 on 1 procs for 1000 steps with 4000 atoms Performance: 3.434 ns/day, 6.988 hours/ns, 39.749 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.589 | 24.589 | 24.589 | 0.0 | 97.74 Neigh | 0.10357 | 0.10357 | 0.10357 | 0.0 | 0.41 Comm | 0.083675 | 0.083675 | 0.083675 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32089 | 0.32089 | 0.32089 | 0.0 | 1.28 Other | | 0.05998 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6184 ave 6184 max 6184 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: 537344 ave 537344 max 537344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537344 Ave neighs/atom = 134.336 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 272.916745592999, Press = -0.853456376497399 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7780.9402 -7780.9402 -7926.179 -7926.179 280.97433 280.97433 124819.1 124819.1 278.13178 278.13178 17000 -7783.2447 -7783.2447 -7925.514 -7925.514 275.2297 275.2297 124875.07 124875.07 103.42753 103.42753 Loop time of 27.1628 on 1 procs for 1000 steps with 4000 atoms Performance: 3.181 ns/day, 7.545 hours/ns, 36.815 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.606 | 26.606 | 26.606 | 0.0 | 97.95 Neigh | 0.1324 | 0.1324 | 0.1324 | 0.0 | 0.49 Comm | 0.1135 | 0.1135 | 0.1135 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23141 | 0.23141 | 0.23141 | 0.0 | 0.85 Other | | 0.07981 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6258 ave 6258 max 6258 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: 537552 ave 537552 max 537552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537552 Ave neighs/atom = 134.388 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 272.936867316372, Press = -0.106696824863976 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7783.2447 -7783.2447 -7925.514 -7925.514 275.2297 275.2297 124875.07 124875.07 103.42753 103.42753 18000 -7785.7576 -7785.7576 -7927.8655 -7927.8655 274.91743 274.91743 124990.36 124990.36 -383.91231 -383.91231 Loop time of 26.4961 on 1 procs for 1000 steps with 4000 atoms Performance: 3.261 ns/day, 7.360 hours/ns, 37.741 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.823 | 25.823 | 25.823 | 0.0 | 97.46 Neigh | 0.088755 | 0.088755 | 0.088755 | 0.0 | 0.33 Comm | 0.13317 | 0.13317 | 0.13317 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41126 | 0.41126 | 0.41126 | 0.0 | 1.55 Other | | 0.03983 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6185 ave 6185 max 6185 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: 537282 ave 537282 max 537282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537282 Ave neighs/atom = 134.321 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.015789423075, Press = 0.231450856608305 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7785.7576 -7785.7576 -7927.8655 -7927.8655 274.91743 274.91743 124990.36 124990.36 -383.91231 -383.91231 19000 -7792.1027 -7792.1027 -7930.9688 -7930.9688 268.64587 268.64587 124999.13 124999.13 -740.4144 -740.4144 Loop time of 26.741 on 1 procs for 1000 steps with 4000 atoms Performance: 3.231 ns/day, 7.428 hours/ns, 37.396 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.161 | 26.161 | 26.161 | 0.0 | 97.83 Neigh | 0.09406 | 0.09406 | 0.09406 | 0.0 | 0.35 Comm | 0.10511 | 0.10511 | 0.10511 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34143 | 0.34143 | 0.34143 | 0.0 | 1.28 Other | | 0.03951 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6168 ave 6168 max 6168 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: 537388 ave 537388 max 537388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537388 Ave neighs/atom = 134.347 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.021455988921, Press = -1.3299343592777 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7792.1027 -7792.1027 -7930.9688 -7930.9688 268.64587 268.64587 124999.13 124999.13 -740.4144 -740.4144 20000 -7788.0839 -7788.0839 -7929.6824 -7929.6824 273.93196 273.93196 124851.37 124851.37 -162.58465 -162.58465 Loop time of 25.0404 on 1 procs for 1000 steps with 4000 atoms Performance: 3.450 ns/day, 6.956 hours/ns, 39.935 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.517 | 24.517 | 24.517 | 0.0 | 97.91 Neigh | 0.094506 | 0.094506 | 0.094506 | 0.0 | 0.38 Comm | 0.062495 | 0.062495 | 0.062495 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32589 | 0.32589 | 0.32589 | 0.0 | 1.30 Other | | 0.04061 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6199 ave 6199 max 6199 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: 537630 ave 537630 max 537630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537630 Ave neighs/atom = 134.407 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.057858103204, Press = -2.30706520323317 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7788.0839 -7788.0839 -7929.6824 -7929.6824 273.93196 273.93196 124851.37 124851.37 -162.58465 -162.58465 21000 -7783.9481 -7783.9481 -7926.2709 -7926.2709 275.33321 275.33321 124914.26 124914.26 -47.755975 -47.755975 Loop time of 25.387 on 1 procs for 1000 steps with 4000 atoms Performance: 3.403 ns/day, 7.052 hours/ns, 39.390 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.786 | 24.786 | 24.786 | 0.0 | 97.63 Neigh | 0.10915 | 0.10915 | 0.10915 | 0.0 | 0.43 Comm | 0.1031 | 0.1031 | 0.1031 | 0.0 | 0.41 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.36883 | 0.36883 | 0.36883 | 0.0 | 1.45 Other | | 0.01959 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6188 ave 6188 max 6188 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: 537382 ave 537382 max 537382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537382 Ave neighs/atom = 134.345 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.036092839328, Press = -0.560678180837592 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7783.9481 -7783.9481 -7926.2709 -7926.2709 275.33321 275.33321 124914.26 124914.26 -47.755975 -47.755975 22000 -7792.1538 -7792.1538 -7928.9629 -7928.9629 264.66655 264.66655 124859.18 124859.18 -123.77044 -123.77044 Loop time of 25.0253 on 1 procs for 1000 steps with 4000 atoms Performance: 3.453 ns/day, 6.951 hours/ns, 39.960 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.521 | 24.521 | 24.521 | 0.0 | 97.98 Neigh | 0.10098 | 0.10098 | 0.10098 | 0.0 | 0.40 Comm | 0.073348 | 0.073348 | 0.073348 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31077 | 0.31077 | 0.31077 | 0.0 | 1.24 Other | | 0.01963 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6229 ave 6229 max 6229 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: 537652 ave 537652 max 537652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537652 Ave neighs/atom = 134.413 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.00469756308, Press = -0.555648962171137 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7792.1538 -7792.1538 -7928.9629 -7928.9629 264.66655 264.66655 124859.18 124859.18 -123.77044 -123.77044 23000 -7787.7802 -7787.7802 -7926.5301 -7926.5301 268.42112 268.42112 124805.59 124805.59 225.68465 225.68465 Loop time of 24.8241 on 1 procs for 1000 steps with 4000 atoms Performance: 3.480 ns/day, 6.896 hours/ns, 40.284 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.197 | 24.197 | 24.197 | 0.0 | 97.48 Neigh | 0.068708 | 0.068708 | 0.068708 | 0.0 | 0.28 Comm | 0.096155 | 0.096155 | 0.096155 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41852 | 0.41852 | 0.41852 | 0.0 | 1.69 Other | | 0.04325 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6147 ave 6147 max 6147 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: 537610 ave 537610 max 537610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537610 Ave neighs/atom = 134.403 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.029190025063, Press = -0.834941364366734 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7787.7802 -7787.7802 -7926.5301 -7926.5301 268.42112 268.42112 124805.59 124805.59 225.68465 225.68465 24000 -7786.3328 -7786.3328 -7924.7476 -7924.7476 267.7729 267.7729 124745.51 124745.51 573.4383 573.4383 Loop time of 25.1762 on 1 procs for 1000 steps with 4000 atoms Performance: 3.432 ns/day, 6.993 hours/ns, 39.720 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.541 | 24.541 | 24.541 | 0.0 | 97.48 Neigh | 0.12579 | 0.12579 | 0.12579 | 0.0 | 0.50 Comm | 0.13157 | 0.13157 | 0.13157 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.35825 | 0.35825 | 0.35825 | 0.0 | 1.42 Other | | 0.01982 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6260 ave 6260 max 6260 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: 537828 ave 537828 max 537828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537828 Ave neighs/atom = 134.457 Neighbor list builds = 4 Dangerous builds = 0 124860.187300579 LAMMPS calculation completed