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 = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (36.15 36.15 36.15) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000464916 secs Initial system volume: 47241.6991787759 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13987.791 -13987.791 -14160 -14160 333.15 333.15 47241.699 47241.699 3893.618 3893.618 1000 -13799.298 -13799.298 -13979.255 -13979.255 348.1377 348.1377 48001.792 48001.792 957.15228 957.15228 Loop time of 41.6364 on 1 procs for 1000 steps with 4000 atoms Performance: 2.075 ns/day, 11.566 hours/ns, 24.017 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.132 | 41.132 | 41.132 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17464 | 0.17464 | 0.17464 | 0.0 | 0.42 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.28751 | 0.28751 | 0.28751 | 0.0 | 0.69 Other | | 0.04228 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 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) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13799.298 -13799.298 -13979.255 -13979.255 348.1377 348.1377 48001.792 48001.792 957.15228 957.15228 2000 -13817.965 -13817.965 -13990.714 -13990.714 334.19492 334.19492 47991.438 47991.438 -183.38403 -183.38403 Loop time of 43.7696 on 1 procs for 1000 steps with 4000 atoms Performance: 1.974 ns/day, 12.158 hours/ns, 22.847 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.246 | 43.246 | 43.246 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13399 | 0.13399 | 0.13399 | 0.0 | 0.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.34745 | 0.34745 | 0.34745 | 0.0 | 0.79 Other | | 0.04215 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 826082 ave 826082 max 826082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826082 Ave neighs/atom = 206.52 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) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13838.577 -13838.577 -14000.758 -14000.758 313.74862 313.74862 47950.53 47950.53 -362.8504 -362.8504 3000 -13825.539 -13825.539 -13987.271 -13987.271 312.88168 312.88168 47967.787 47967.787 628.93521 628.93521 Loop time of 41.2497 on 1 procs for 1000 steps with 4000 atoms Performance: 2.095 ns/day, 11.458 hours/ns, 24.243 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.603 | 40.603 | 40.603 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14736 | 0.14736 | 0.14736 | 0.0 | 0.36 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.45725 | 0.45725 | 0.45725 | 0.0 | 1.11 Other | | 0.04188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 826022 ave 826022 max 826022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826022 Ave neighs/atom = 206.506 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) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13825.539 -13825.539 -13987.271 -13987.271 312.88168 312.88168 47967.787 47967.787 628.93521 628.93521 4000 -13837.104 -13837.104 -13995.368 -13995.368 306.17194 306.17194 47979.03 47979.03 -700.29264 -700.29264 Loop time of 41.1353 on 1 procs for 1000 steps with 4000 atoms Performance: 2.100 ns/day, 11.426 hours/ns, 24.310 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.439 | 40.439 | 40.439 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23515 | 0.23515 | 0.23515 | 0.0 | 0.57 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.43959 | 0.43959 | 0.43959 | 0.0 | 1.07 Other | | 0.0219 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 826316 ave 826316 max 826316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826316 Ave neighs/atom = 206.579 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) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13837.104 -13837.104 -13995.368 -13995.368 306.17194 306.17194 47979.03 47979.03 -700.29264 -700.29264 5000 -13830.188 -13830.188 -13989.529 -13989.529 308.25663 308.25663 47975.493 47975.493 96.29076 96.29076 Loop time of 40.6983 on 1 procs for 1000 steps with 4000 atoms Performance: 2.123 ns/day, 11.305 hours/ns, 24.571 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.076 | 40.076 | 40.076 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13403 | 0.13403 | 0.13403 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46633 | 0.46633 | 0.46633 | 0.0 | 1.15 Other | | 0.02196 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 825678 ave 825678 max 825678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825678 Ave neighs/atom = 206.419 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 317.194937153634, Press = -702.492932699351 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13830.188 -13830.188 -13989.529 -13989.529 308.25663 308.25663 47975.493 47975.493 96.29076 96.29076 6000 -13832.243 -13832.243 -13994.839 -13994.839 314.55318 314.55318 47912.433 47912.433 1284.0687 1284.0687 Loop time of 37.751 on 1 procs for 1000 steps with 4000 atoms Performance: 2.289 ns/day, 10.486 hours/ns, 26.489 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.238 | 37.238 | 37.238 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13455 | 0.13455 | 0.13455 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33638 | 0.33638 | 0.33638 | 0.0 | 0.89 Other | | 0.0418 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 825734 ave 825734 max 825734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825734 Ave neighs/atom = 206.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.822850133138, Press = -11.3252650988606 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13832.243 -13832.243 -13994.839 -13994.839 314.55318 314.55318 47912.433 47912.433 1284.0687 1284.0687 7000 -13832.364 -13832.364 -13994.808 -13994.808 314.25962 314.25962 48020.577 48020.577 -1722.2904 -1722.2904 Loop time of 44.3459 on 1 procs for 1000 steps with 4000 atoms Performance: 1.948 ns/day, 12.318 hours/ns, 22.550 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.687 | 43.687 | 43.687 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13434 | 0.13434 | 0.13434 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41228 | 0.41228 | 0.41228 | 0.0 | 0.93 Other | | 0.112 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 826588 ave 826588 max 826588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826588 Ave neighs/atom = 206.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.280809337785, Press = 1.44580027821485 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13832.364 -13832.364 -13994.808 -13994.808 314.25962 314.25962 48020.577 48020.577 -1722.2904 -1722.2904 8000 -13831.279 -13831.279 -13992.008 -13992.008 310.94152 310.94152 48008.808 48008.808 -1107.7279 -1107.7279 Loop time of 44.0439 on 1 procs for 1000 steps with 4000 atoms Performance: 1.962 ns/day, 12.234 hours/ns, 22.705 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.404 | 43.404 | 43.404 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13496 | 0.13496 | 0.13496 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48263 | 0.48263 | 0.48263 | 0.0 | 1.10 Other | | 0.02201 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 824688 ave 824688 max 824688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824688 Ave neighs/atom = 206.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.908415850781, Press = -32.2789158941102 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13831.279 -13831.279 -13992.008 -13992.008 310.94152 310.94152 48008.808 48008.808 -1107.7279 -1107.7279 9000 -13838.269 -13838.269 -13998.508 -13998.508 309.99331 309.99331 47927.847 47927.847 483.67853 483.67853 Loop time of 41.8685 on 1 procs for 1000 steps with 4000 atoms Performance: 2.064 ns/day, 11.630 hours/ns, 23.884 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.3 | 41.3 | 41.3 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11454 | 0.11454 | 0.11454 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37157 | 0.37157 | 0.37157 | 0.0 | 0.89 Other | | 0.08191 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 824994 ave 824994 max 824994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824994 Ave neighs/atom = 206.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.716258570953, Press = -9.6913948900704 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13838.269 -13838.269 -13998.508 -13998.508 309.99331 309.99331 47927.847 47927.847 483.67853 483.67853 10000 -13836.378 -13836.378 -13997.38 -13997.38 311.46809 311.46809 47936.123 47936.123 373.83651 373.83651 Loop time of 42.7135 on 1 procs for 1000 steps with 4000 atoms Performance: 2.023 ns/day, 11.865 hours/ns, 23.412 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.205 | 42.205 | 42.205 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094023 | 0.094023 | 0.094023 | 0.0 | 0.22 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.39233 | 0.39233 | 0.39233 | 0.0 | 0.92 Other | | 0.02182 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 826338 ave 826338 max 826338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826338 Ave neighs/atom = 206.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.640983261149, Press = -6.37939662584287 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13836.378 -13836.378 -13997.38 -13997.38 311.46809 311.46809 47936.123 47936.123 373.83651 373.83651 11000 -13833.804 -13833.804 -13995.145 -13995.145 312.12618 312.12618 47955.797 47955.797 64.042439 64.042439 Loop time of 40.2418 on 1 procs for 1000 steps with 4000 atoms Performance: 2.147 ns/day, 11.178 hours/ns, 24.850 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.736 | 39.736 | 39.736 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1451 | 0.1451 | 0.1451 | 0.0 | 0.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2989 | 0.2989 | 0.2989 | 0.0 | 0.74 Other | | 0.06179 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 825970 ave 825970 max 825970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825970 Ave neighs/atom = 206.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.852400756372, Press = -8.17730624033773 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13833.804 -13833.804 -13995.145 -13995.145 312.12618 312.12618 47955.797 47955.797 64.042439 64.042439 12000 -13830.825 -13830.825 -13994.077 -13994.077 315.82187 315.82187 47937.414 47937.414 793.69164 793.69164 Loop time of 39.7522 on 1 procs for 1000 steps with 4000 atoms Performance: 2.173 ns/day, 11.042 hours/ns, 25.156 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 | 39.192 | 39.192 | 39.192 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11428 | 0.11428 | 0.11428 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3827 | 0.3827 | 0.3827 | 0.0 | 0.96 Other | | 0.06335 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 825766 ave 825766 max 825766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825766 Ave neighs/atom = 206.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.022760030563, Press = -4.61055251541885 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13830.825 -13830.825 -13994.077 -13994.077 315.82187 315.82187 47937.414 47937.414 793.69164 793.69164 13000 -13838.202 -13838.202 -13997.24 -13997.24 307.6695 307.6695 47935.271 47935.271 308.36226 308.36226 Loop time of 38.5219 on 1 procs for 1000 steps with 4000 atoms Performance: 2.243 ns/day, 10.701 hours/ns, 25.959 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 | 37.932 | 37.932 | 37.932 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17499 | 0.17499 | 0.17499 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37324 | 0.37324 | 0.37324 | 0.0 | 0.97 Other | | 0.04203 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 826264 ave 826264 max 826264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826264 Ave neighs/atom = 206.566 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.95685717673, Press = 1.57856162790684 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13838.202 -13838.202 -13997.24 -13997.24 307.6695 307.6695 47935.271 47935.271 308.36226 308.36226 14000 -13829.671 -13829.671 -13993.566 -13993.566 317.06736 317.06736 48034.342 48034.342 -1967.1699 -1967.1699 Loop time of 38.9631 on 1 procs for 1000 steps with 4000 atoms Performance: 2.217 ns/day, 10.823 hours/ns, 25.665 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 | 38.465 | 38.465 | 38.465 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10492 | 0.10492 | 0.10492 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35153 | 0.35153 | 0.35153 | 0.0 | 0.90 Other | | 0.04182 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 826372 ave 826372 max 826372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826372 Ave neighs/atom = 206.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.932790727073, Press = -9.20987042536322 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13829.671 -13829.671 -13993.566 -13993.566 317.06736 317.06736 48034.342 48034.342 -1967.1699 -1967.1699 15000 -13834.737 -13834.737 -13994.888 -13994.888 309.82372 309.82372 47898.307 47898.307 1697.7528 1697.7528 Loop time of 35.556 on 1 procs for 1000 steps with 4000 atoms Performance: 2.430 ns/day, 9.877 hours/ns, 28.125 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.119 | 35.119 | 35.119 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094773 | 0.094773 | 0.094773 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32066 | 0.32066 | 0.32066 | 0.0 | 0.90 Other | | 0.02154 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 825122 ave 825122 max 825122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825122 Ave neighs/atom = 206.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.975855630338, Press = -3.98041001123481 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13834.737 -13834.737 -13994.888 -13994.888 309.82372 309.82372 47898.307 47898.307 1697.7528 1697.7528 16000 -13832.846 -13832.846 -13993.927 -13993.927 311.62345 311.62345 47949.062 47949.062 363.22864 363.22864 Loop time of 38.642 on 1 procs for 1000 steps with 4000 atoms Performance: 2.236 ns/day, 10.734 hours/ns, 25.879 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 | 38.211 | 38.211 | 38.211 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094892 | 0.094892 | 0.094892 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31391 | 0.31391 | 0.31391 | 0.0 | 0.81 Other | | 0.02184 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 826948 ave 826948 max 826948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826948 Ave neighs/atom = 206.737 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.118380943258, Press = -0.417003819615051 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13832.846 -13832.846 -13993.927 -13993.927 311.62345 311.62345 47949.062 47949.062 363.22864 363.22864 17000 -13833.477 -13833.477 -13995.512 -13995.512 313.46701 313.46701 47981.469 47981.469 -754.46843 -754.46843 Loop time of 37.2451 on 1 procs for 1000 steps with 4000 atoms Performance: 2.320 ns/day, 10.346 hours/ns, 26.849 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.625 | 36.625 | 36.625 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17434 | 0.17434 | 0.17434 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42372 | 0.42372 | 0.42372 | 0.0 | 1.14 Other | | 0.02205 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 825998 ave 825998 max 825998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825998 Ave neighs/atom = 206.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.124028205516, Press = -3.34005751034885 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13833.477 -13833.477 -13995.512 -13995.512 313.46701 313.46701 47981.469 47981.469 -754.46843 -754.46843 18000 -13834.122 -13834.122 -13995.941 -13995.941 313.04979 313.04979 47944.293 47944.293 290.78525 290.78525 Loop time of 36.8505 on 1 procs for 1000 steps with 4000 atoms Performance: 2.345 ns/day, 10.236 hours/ns, 27.137 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.441 | 36.441 | 36.441 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13452 | 0.13452 | 0.13452 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.19251 | 0.19251 | 0.19251 | 0.0 | 0.52 Other | | 0.08198 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 825614 ave 825614 max 825614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825614 Ave neighs/atom = 206.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.096648264233, Press = -4.46721649892383 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13834.122 -13834.122 -13995.941 -13995.941 313.04979 313.04979 47944.293 47944.293 290.78525 290.78525 19000 -13826.249 -13826.249 -13989.416 -13989.416 315.65627 315.65627 47949.608 47949.608 841.97181 841.97181 Loop time of 36.706 on 1 procs for 1000 steps with 4000 atoms Performance: 2.354 ns/day, 10.196 hours/ns, 27.243 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.147 | 36.147 | 36.147 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15448 | 0.15448 | 0.15448 | 0.0 | 0.42 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36229 | 0.36229 | 0.36229 | 0.0 | 0.99 Other | | 0.04203 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 826150 ave 826150 max 826150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826150 Ave neighs/atom = 206.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.138457624382, Press = -2.30236718051599 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13826.249 -13826.249 -13989.416 -13989.416 315.65627 315.65627 47949.608 47949.608 841.97181 841.97181 20000 -13833.105 -13833.105 -13994.865 -13994.865 312.93728 312.93728 47954.819 47954.819 161.94576 161.94576 Loop time of 39.6797 on 1 procs for 1000 steps with 4000 atoms Performance: 2.177 ns/day, 11.022 hours/ns, 25.202 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.02 | 39.02 | 39.02 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14429 | 0.14429 | 0.14429 | 0.0 | 0.36 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.46342 | 0.46342 | 0.46342 | 0.0 | 1.17 Other | | 0.05188 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 826478 ave 826478 max 826478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826478 Ave neighs/atom = 206.619 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.28499086677, Press = -2.785095954278 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13833.105 -13833.105 -13994.865 -13994.865 312.93728 312.93728 47954.819 47954.819 161.94576 161.94576 21000 -13831.263 -13831.263 -13993.551 -13993.551 313.95795 313.95795 47965.973 47965.973 -49.734194 -49.734194 Loop time of 36.5212 on 1 procs for 1000 steps with 4000 atoms Performance: 2.366 ns/day, 10.145 hours/ns, 27.381 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.072 | 36.072 | 36.072 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074933 | 0.074933 | 0.074933 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35237 | 0.35237 | 0.35237 | 0.0 | 0.96 Other | | 0.02184 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 825798 ave 825798 max 825798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825798 Ave neighs/atom = 206.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.287176253995, Press = -2.40395817866871 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13831.263 -13831.263 -13993.551 -13993.551 313.95795 313.95795 47965.973 47965.973 -49.734194 -49.734194 22000 -13840.987 -13840.987 -13996.41 -13996.41 300.678 300.678 47949.752 47949.752 -56.560488 -56.560488 Loop time of 39.7549 on 1 procs for 1000 steps with 4000 atoms Performance: 2.173 ns/day, 11.043 hours/ns, 25.154 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.197 | 39.197 | 39.197 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073919 | 0.073919 | 0.073919 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44207 | 0.44207 | 0.44207 | 0.0 | 1.11 Other | | 0.04169 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 825904 ave 825904 max 825904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825904 Ave neighs/atom = 206.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.132904422859, Press = -1.01230917454267 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13840.987 -13840.987 -13996.41 -13996.41 300.678 300.678 47949.752 47949.752 -56.560488 -56.560488 23000 -13829.918 -13829.918 -13993.347 -13993.347 316.16494 316.16494 47949.982 47949.982 484.21563 484.21563 Loop time of 40.8966 on 1 procs for 1000 steps with 4000 atoms Performance: 2.113 ns/day, 11.360 hours/ns, 24.452 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.339 | 40.339 | 40.339 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054238 | 0.054238 | 0.054238 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41151 | 0.41151 | 0.41151 | 0.0 | 1.01 Other | | 0.09176 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 826160 ave 826160 max 826160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826160 Ave neighs/atom = 206.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.07680281582, Press = -3.65131653723764 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13829.918 -13829.918 -13993.347 -13993.347 316.16494 316.16494 47949.982 47949.982 484.21563 484.21563 24000 -13833.221 -13833.221 -13995.34 -13995.34 313.62993 313.62993 47912.407 47912.407 1265.8963 1265.8963 Loop time of 39.8371 on 1 procs for 1000 steps with 4000 atoms Performance: 2.169 ns/day, 11.066 hours/ns, 25.102 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.37 | 39.37 | 39.37 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13418 | 0.13418 | 0.13418 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26087 | 0.26087 | 0.26087 | 0.0 | 0.65 Other | | 0.0716 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 826132 ave 826132 max 826132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826132 Ave neighs/atom = 206.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.0457559298, Press = 0.961316413385276 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13833.221 -13833.221 -13995.34 -13995.34 313.62993 313.62993 47912.407 47912.407 1265.8963 1265.8963 25000 -13834.815 -13834.815 -13993.879 -13993.879 307.7209 307.7209 48003.317 48003.317 -1212.2926 -1212.2926 Loop time of 36.2028 on 1 procs for 1000 steps with 4000 atoms Performance: 2.387 ns/day, 10.056 hours/ns, 27.622 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.689 | 35.689 | 35.689 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11073 | 0.11073 | 0.11073 | 0.0 | 0.31 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38087 | 0.38087 | 0.38087 | 0.0 | 1.05 Other | | 0.02179 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 826804 ave 826804 max 826804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826804 Ave neighs/atom = 206.701 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.010695455492, Press = -2.29540132935005 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13834.815 -13834.815 -13993.879 -13993.879 307.7209 307.7209 48003.317 48003.317 -1212.2926 -1212.2926 26000 -13829.975 -13829.975 -13992.227 -13992.227 313.88693 313.88693 47970.646 47970.646 16.499021 16.499021 Loop time of 35.8238 on 1 procs for 1000 steps with 4000 atoms Performance: 2.412 ns/day, 9.951 hours/ns, 27.914 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 | 35.427 | 35.427 | 35.427 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13399 | 0.13399 | 0.13399 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24108 | 0.24108 | 0.24108 | 0.0 | 0.67 Other | | 0.02177 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 825046 ave 825046 max 825046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825046 Ave neighs/atom = 206.262 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.976144343825, Press = -3.14871283009426 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13829.975 -13829.975 -13992.227 -13992.227 313.88693 313.88693 47970.646 47970.646 16.499021 16.499021 27000 -13834.895 -13834.895 -13995.521 -13995.521 310.74061 310.74061 47895.252 47895.252 1680.9334 1680.9334 Loop time of 35.8825 on 1 procs for 1000 steps with 4000 atoms Performance: 2.408 ns/day, 9.967 hours/ns, 27.869 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 | 35.453 | 35.453 | 35.453 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074087 | 0.074087 | 0.074087 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27536 | 0.27536 | 0.27536 | 0.0 | 0.77 Other | | 0.08 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 825900 ave 825900 max 825900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825900 Ave neighs/atom = 206.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.881626086125, Press = -1.21390556443549 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13834.895 -13834.895 -13995.521 -13995.521 310.74061 310.74061 47895.252 47895.252 1680.9334 1680.9334 28000 -13831.563 -13831.563 -13995.735 -13995.735 317.60194 317.60194 48001.373 48001.373 -1264.6132 -1264.6132 Loop time of 35.7585 on 1 procs for 1000 steps with 4000 atoms Performance: 2.416 ns/day, 9.933 hours/ns, 27.965 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 | 35.392 | 35.392 | 35.392 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073438 | 0.073438 | 0.073438 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23127 | 0.23127 | 0.23127 | 0.0 | 0.65 Other | | 0.06174 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 826992 ave 826992 max 826992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826992 Ave neighs/atom = 206.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.902014599651, Press = 1.48251049457115 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13831.563 -13831.563 -13995.735 -13995.735 317.60194 317.60194 48001.373 48001.373 -1264.6132 -1264.6132 29000 -13834.95 -13834.95 -13995.176 -13995.176 309.96893 309.96893 48004.012 48004.012 -1366.5561 -1366.5561 Loop time of 35.796 on 1 procs for 1000 steps with 4000 atoms Performance: 2.414 ns/day, 9.943 hours/ns, 27.936 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 | 35.294 | 35.294 | 35.294 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11434 | 0.11434 | 0.11434 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32565 | 0.32565 | 0.32565 | 0.0 | 0.91 Other | | 0.06198 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 825228 ave 825228 max 825228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825228 Ave neighs/atom = 206.307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.890589787386, Press = -3.65755490558471 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13834.95 -13834.95 -13995.176 -13995.176 309.96893 309.96893 48004.012 48004.012 -1366.5561 -1366.5561 30000 -13829.643 -13829.643 -13990.491 -13990.491 311.17239 311.17239 47922.615 47922.615 1516.7953 1516.7953 Loop time of 34.9157 on 1 procs for 1000 steps with 4000 atoms Performance: 2.475 ns/day, 9.699 hours/ns, 28.640 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.387 | 34.387 | 34.387 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11417 | 0.11417 | 0.11417 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39282 | 0.39282 | 0.39282 | 0.0 | 1.13 Other | | 0.02157 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 825010 ave 825010 max 825010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825010 Ave neighs/atom = 206.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.869077425975, Press = -2.08333036152788 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13829.643 -13829.643 -13990.491 -13990.491 311.17239 311.17239 47922.615 47922.615 1516.7953 1516.7953 31000 -13833.339 -13833.339 -13991.7 -13991.7 306.35865 306.35865 47954.837 47954.837 375.70211 375.70211 Loop time of 29.7438 on 1 procs for 1000 steps with 4000 atoms Performance: 2.905 ns/day, 8.262 hours/ns, 33.620 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.398 | 29.398 | 29.398 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054237 | 0.054237 | 0.054237 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27008 | 0.27008 | 0.27008 | 0.0 | 0.91 Other | | 0.02143 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 827058 ave 827058 max 827058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827058 Ave neighs/atom = 206.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.919926315825, Press = -0.28401777127079 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13833.339 -13833.339 -13991.7 -13991.7 306.35865 306.35865 47954.837 47954.837 375.70211 375.70211 32000 -13823.603 -13823.603 -13988.713 -13988.713 319.41718 319.41718 48037.706 48037.706 -1488.7471 -1488.7471 Loop time of 34.5038 on 1 procs for 1000 steps with 4000 atoms Performance: 2.504 ns/day, 9.584 hours/ns, 28.982 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.028 | 34.028 | 34.028 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11369 | 0.11369 | 0.11369 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28075 | 0.28075 | 0.28075 | 0.0 | 0.81 Other | | 0.08167 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 826030 ave 826030 max 826030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826030 Ave neighs/atom = 206.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.961542150496, Press = -2.0467850871638 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13823.603 -13823.603 -13988.713 -13988.713 319.41718 319.41718 48037.706 48037.706 -1488.7471 -1488.7471 33000 -13833.511 -13833.511 -13994.297 -13994.297 311.05145 311.05145 47907.583 47907.583 1463.466 1463.466 Loop time of 40.293 on 1 procs for 1000 steps with 4000 atoms Performance: 2.144 ns/day, 11.192 hours/ns, 24.818 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.646 | 39.646 | 39.646 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17396 | 0.17396 | 0.17396 | 0.0 | 0.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4516 | 0.4516 | 0.4516 | 0.0 | 1.12 Other | | 0.02158 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 825042 ave 825042 max 825042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825042 Ave neighs/atom = 206.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.038257884033, Press = -1.77107930000163 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13833.511 -13833.511 -13994.297 -13994.297 311.05145 311.05145 47907.583 47907.583 1463.466 1463.466 34000 -13830.719 -13830.719 -13992.254 -13992.254 312.50026 312.50026 48001.19 48001.19 -933.27141 -933.27141 Loop time of 37.7185 on 1 procs for 1000 steps with 4000 atoms Performance: 2.291 ns/day, 10.477 hours/ns, 26.512 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 | 37.234 | 37.234 | 37.234 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073336 | 0.073336 | 0.073336 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38983 | 0.38983 | 0.38983 | 0.0 | 1.03 Other | | 0.02126 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 826986 ave 826986 max 826986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826986 Ave neighs/atom = 206.746 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.07332966109, Press = 1.96791447748296 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13830.719 -13830.719 -13992.254 -13992.254 312.50026 312.50026 48001.19 48001.19 -933.27141 -933.27141 35000 -13833.036 -13833.036 -13995.139 -13995.139 313.59835 313.59835 48026.635 48026.635 -2000.6678 -2000.6678 Loop time of 32.6865 on 1 procs for 1000 steps with 4000 atoms Performance: 2.643 ns/day, 9.080 hours/ns, 30.594 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.241 | 32.241 | 32.241 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1138 | 0.1138 | 0.1138 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27009 | 0.27009 | 0.27009 | 0.0 | 0.83 Other | | 0.06128 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 825614 ave 825614 max 825614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825614 Ave neighs/atom = 206.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.994625567839, Press = -2.39807766164953 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13833.036 -13833.036 -13995.139 -13995.139 313.59835 313.59835 48026.635 48026.635 -2000.6678 -2000.6678 36000 -13832.471 -13832.471 -13994.22 -13994.22 312.91466 312.91466 47939.004 47939.004 639.05247 639.05247 Loop time of 34.9191 on 1 procs for 1000 steps with 4000 atoms Performance: 2.474 ns/day, 9.700 hours/ns, 28.638 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.368 | 34.368 | 34.368 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063496 | 0.063496 | 0.063496 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46644 | 0.46644 | 0.46644 | 0.0 | 1.34 Other | | 0.02144 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 824864 ave 824864 max 824864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824864 Ave neighs/atom = 206.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.999935947268, Press = -1.31836657646244 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13832.471 -13832.471 -13994.22 -13994.22 312.91466 312.91466 47939.004 47939.004 639.05247 639.05247 37000 -13831.634 -13831.634 -13993.218 -13993.218 312.5944 312.5944 47983.217 47983.217 -506.4206 -506.4206 Loop time of 31.9781 on 1 procs for 1000 steps with 4000 atoms Performance: 2.702 ns/day, 8.883 hours/ns, 31.271 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.553 | 31.553 | 31.553 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093337 | 0.093337 | 0.093337 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29023 | 0.29023 | 0.29023 | 0.0 | 0.91 Other | | 0.04129 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 826414 ave 826414 max 826414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826414 Ave neighs/atom = 206.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.989175769119, Press = -0.42840329923056 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13831.634 -13831.634 -13993.218 -13993.218 312.5944 312.5944 47983.217 47983.217 -506.4206 -506.4206 38000 -13836.562 -13836.562 -13995.492 -13995.492 307.46171 307.46171 47942.634 47942.634 398.40113 398.40113 Loop time of 32.5189 on 1 procs for 1000 steps with 4000 atoms Performance: 2.657 ns/day, 9.033 hours/ns, 30.751 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.925 | 31.925 | 31.925 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11363 | 0.11363 | 0.11363 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41845 | 0.41845 | 0.41845 | 0.0 | 1.29 Other | | 0.06193 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 825712 ave 825712 max 825712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825712 Ave neighs/atom = 206.428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.984995876691, Press = -1.34877914510186 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13836.562 -13836.562 -13995.492 -13995.492 307.46171 307.46171 47942.634 47942.634 398.40113 398.40113 39000 -13830.398 -13830.398 -13991.042 -13991.042 310.7778 310.7778 47994.561 47994.561 -624.46443 -624.46443 Loop time of 31.9975 on 1 procs for 1000 steps with 4000 atoms Performance: 2.700 ns/day, 8.888 hours/ns, 31.252 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.634 | 31.634 | 31.634 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09344 | 0.09344 | 0.09344 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22885 | 0.22885 | 0.22885 | 0.0 | 0.72 Other | | 0.04134 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 826414 ave 826414 max 826414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826414 Ave neighs/atom = 206.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.954350992672, Press = -0.583790743931265 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13830.398 -13830.398 -13991.042 -13991.042 310.7778 310.7778 47994.561 47994.561 -624.46443 -624.46443 40000 -13833.224 -13833.224 -13994.287 -13994.287 311.58716 311.58716 47978.426 47978.426 -518.80443 -518.80443 Loop time of 31.6705 on 1 procs for 1000 steps with 4000 atoms Performance: 2.728 ns/day, 8.797 hours/ns, 31.575 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.286 | 31.286 | 31.286 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093273 | 0.093273 | 0.093273 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24996 | 0.24996 | 0.24996 | 0.0 | 0.79 Other | | 0.04132 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 825546 ave 825546 max 825546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825546 Ave neighs/atom = 206.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.953011604165, Press = -1.58048964690055 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13833.224 -13833.224 -13994.287 -13994.287 311.58716 311.58716 47978.426 47978.426 -518.80443 -518.80443 41000 -13833.897 -13833.897 -13995.263 -13995.263 312.17269 312.17269 47934.882 47934.882 669.53766 669.53766 Loop time of 28.2066 on 1 procs for 1000 steps with 4000 atoms Performance: 3.063 ns/day, 7.835 hours/ns, 35.453 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.821 | 27.821 | 27.821 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074204 | 0.074204 | 0.074204 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26985 | 0.26985 | 0.26985 | 0.0 | 0.96 Other | | 0.0415 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 825562 ave 825562 max 825562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825562 Ave neighs/atom = 206.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.945761751085, Press = -1.41772772424047 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13833.897 -13833.897 -13995.263 -13995.263 312.17269 312.17269 47934.882 47934.882 669.53766 669.53766 42000 -13830.361 -13830.361 -13993.21 -13993.21 315.04201 315.04201 47977.933 47977.933 -275.50554 -275.50554 Loop time of 26.4025 on 1 procs for 1000 steps with 4000 atoms Performance: 3.272 ns/day, 7.334 hours/ns, 37.875 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.978 | 25.978 | 25.978 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11372 | 0.11372 | 0.11372 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28983 | 0.28983 | 0.28983 | 0.0 | 1.10 Other | | 0.02142 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 826436 ave 826436 max 826436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826436 Ave neighs/atom = 206.609 Neighbor list builds = 0 Dangerous builds = 0 47961.968357251 LAMMPS calculation completed