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 = 3.61503 3.61503 3.61503 Created orthogonal box = (0 0 0) to (36.1503 36.1503 36.1503) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000486851 secs Initial system volume: 47242.9797473736 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 = 7.77721 ghost atom cutoff = 7.77721 binsize = 3.8886, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.77721 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13988.003 -13988.003 -14160.212 -14160.212 333.15 333.15 47242.98 47242.98 3893.4323 3893.4323 1000 -13799.354 -13799.354 -13979.728 -13979.728 348.94427 348.94427 48007.621 48007.621 846.36942 846.36942 Loop time of 17.2453 on 1 procs for 1000 steps with 4000 atoms Performance: 5.010 ns/day, 4.790 hours/ns, 57.987 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.97 | 16.97 | 16.97 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054413 | 0.054413 | 0.054413 | 0.0 | 0.32 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.19924 | 0.19924 | 0.19924 | 0.0 | 1.16 Other | | 0.02116 | | | 0.12 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13799.354 -13799.354 -13979.728 -13979.728 348.94427 348.94427 48007.621 48007.621 846.36942 846.36942 2000 -13816.132 -13816.132 -13987.139 -13987.139 330.82463 330.82463 48003.828 48003.828 24.5768 24.5768 Loop time of 23.2613 on 1 procs for 1000 steps with 4000 atoms Performance: 3.714 ns/day, 6.461 hours/ns, 42.990 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.805 | 22.805 | 22.805 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092708 | 0.092708 | 0.092708 | 0.0 | 0.40 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.30182 | 0.30182 | 0.30182 | 0.0 | 1.30 Other | | 0.0614 | | | 0.26 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: 660834 ave 660834 max 660834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660834 Ave neighs/atom = 165.208 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13816.132 -13816.132 -13987.139 -13987.139 330.82463 330.82463 48003.828 48003.828 24.5768 24.5768 3000 -13804.898 -13804.898 -13980 -13980 338.74788 338.74788 48016.762 48016.762 439.2014 439.2014 Loop time of 23.0785 on 1 procs for 1000 steps with 4000 atoms Performance: 3.744 ns/day, 6.411 hours/ns, 43.330 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 | 22.664 | 22.664 | 22.664 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092194 | 0.092194 | 0.092194 | 0.0 | 0.40 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.26079 | 0.26079 | 0.26079 | 0.0 | 1.13 Other | | 0.0612 | | | 0.27 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: 661774 ave 661774 max 661774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 661774 Ave neighs/atom = 165.444 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13804.898 -13804.898 -13980 -13980 338.74788 338.74788 48016.762 48016.762 439.2014 439.2014 4000 -13816.28 -13816.28 -13985.022 -13985.022 326.44178 326.44178 48003.395 48003.395 168.28008 168.28008 Loop time of 23.2624 on 1 procs for 1000 steps with 4000 atoms Performance: 3.714 ns/day, 6.462 hours/ns, 42.988 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.889 | 22.889 | 22.889 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11234 | 0.11234 | 0.11234 | 0.0 | 0.48 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24031 | 0.24031 | 0.24031 | 0.0 | 1.03 Other | | 0.021 | | | 0.09 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: 660702 ave 660702 max 660702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660702 Ave neighs/atom = 165.175 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13816.28 -13816.28 -13985.022 -13985.022 326.44178 326.44178 48003.395 48003.395 168.28008 168.28008 5000 -13804.845 -13804.845 -13981.034 -13981.034 340.84871 340.84871 48064.721 48064.721 -967.37789 -967.37789 Loop time of 23.3442 on 1 procs for 1000 steps with 4000 atoms Performance: 3.701 ns/day, 6.485 hours/ns, 42.837 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.977 | 22.977 | 22.977 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066262 | 0.066262 | 0.066262 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28015 | 0.28015 | 0.28015 | 0.0 | 1.20 Other | | 0.021 | | | 0.09 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: 660888 ave 660888 max 660888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660888 Ave neighs/atom = 165.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 336.478507011616, Press = 158.638412732975 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13804.845 -13804.845 -13981.034 -13981.034 340.84871 340.84871 48064.721 48064.721 -967.37789 -967.37789 6000 -13814.167 -13814.167 -13985.74 -13985.74 331.92091 331.92091 48096.445 48096.445 -2441.5089 -2441.5089 Loop time of 21.1147 on 1 procs for 1000 steps with 4000 atoms Performance: 4.092 ns/day, 5.865 hours/ns, 47.360 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 | 20.725 | 20.725 | 20.725 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062108 | 0.062108 | 0.062108 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30637 | 0.30637 | 0.30637 | 0.0 | 1.45 Other | | 0.02109 | | | 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: 660130 ave 660130 max 660130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660130 Ave neighs/atom = 165.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.482589643275, Press = -11.4944125495909 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13814.167 -13814.167 -13985.74 -13985.74 331.92091 331.92091 48096.445 48096.445 -2441.5089 -2441.5089 7000 -13806.524 -13806.524 -13978.782 -13978.782 333.24566 333.24566 48084.259 48084.259 -1371.5219 -1371.5219 Loop time of 24.0763 on 1 procs for 1000 steps with 4000 atoms Performance: 3.589 ns/day, 6.688 hours/ns, 41.535 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.626 | 23.626 | 23.626 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072508 | 0.072508 | 0.072508 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31638 | 0.31638 | 0.31638 | 0.0 | 1.31 Other | | 0.06136 | | | 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: 659206 ave 659206 max 659206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 659206 Ave neighs/atom = 164.802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.405898895044, Press = -26.9186465691908 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13806.524 -13806.524 -13978.782 -13978.782 333.24566 333.24566 48084.259 48084.259 -1371.5219 -1371.5219 8000 -13808.756 -13808.756 -13981.437 -13981.437 334.06272 334.06272 48037.878 48037.878 -379.82464 -379.82464 Loop time of 20.976 on 1 procs for 1000 steps with 4000 atoms Performance: 4.119 ns/day, 5.827 hours/ns, 47.674 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.515 | 20.515 | 20.515 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094074 | 0.094074 | 0.094074 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34545 | 0.34545 | 0.34545 | 0.0 | 1.65 Other | | 0.02104 | | | 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: 659774 ave 659774 max 659774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 659774 Ave neighs/atom = 164.944 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.123479178015, Press = -8.41945521968388 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13808.756 -13808.756 -13981.437 -13981.437 334.06272 334.06272 48037.878 48037.878 -379.82464 -379.82464 9000 -13806.153 -13806.153 -13980.125 -13980.125 336.5604 336.5604 48034.488 48034.488 -154.30272 -154.30272 Loop time of 21.9246 on 1 procs for 1000 steps with 4000 atoms Performance: 3.941 ns/day, 6.090 hours/ns, 45.611 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.469 | 21.469 | 21.469 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072746 | 0.072746 | 0.072746 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3413 | 0.3413 | 0.3413 | 0.0 | 1.56 Other | | 0.0413 | | | 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: 660584 ave 660584 max 660584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660584 Ave neighs/atom = 165.146 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.476852793389, Press = -6.5164050936833 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13806.153 -13806.153 -13980.125 -13980.125 336.5604 336.5604 48034.488 48034.488 -154.30272 -154.30272 10000 -13809.809 -13809.809 -13981.922 -13981. 315.02144 315.02144 47945.673 47945.673 835.01568 835.01568 Loop time of 22.0448 on 1 procs for 1000 steps with 4000 atoms Performance: 3.919 ns/day, 6.124 hours/ns, 45.362 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.705 | 21.705 | 21.705 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092655 | 0.092655 | 0.092655 | 0.0 | 0.42 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.22556 | 0.22556 | 0.22556 | 0.0 | 1.02 Other | | 0.02115 | | | 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: 662942 ave 662942 max 662942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662942 Ave neighs/atom = 165.736 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.044452522628, Press = -5.68568653344747 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13829.543 -13829.543 -13992.381 -13992.381 315.02144 315.02144 47945.673 47945.673 835.01568 835.01568 11000 -13826.902 -13826.902 -13991.305 -13991.305 318.04764 318.04764 47964.258 47964.258 489.06283 489.06283 Loop time of 22.1199 on 1 procs for 1000 steps with 4000 atoms Performance: 3.906 ns/day, 6.144 hours/ns, 45.208 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.719 | 21.719 | 21.719 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072345 | 0.072345 | 0.072345 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30781 | 0.30781 | 0.30781 | 0.0 | 1.39 Other | | 0.02102 | | | 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: 663094 ave 663094 max 663094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663094 Ave neighs/atom = 165.774 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.969788421708, Press = 2.35357357490604 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13826.902 -13826.902 -13991.305 -13991.305 318.04764 318.04764 47964.258 47964.258 489.06283 489.06283 12000 -13830.781 -13830.781 -13996.601 -13996.601 320.7893 320.7893 48030.876 48030.876 -1895.4751 -1895.4751 Loop time of 20.5357 on 1 procs for 1000 steps with 4000 atoms Performance: 4.207 ns/day, 5.704 hours/ns, 48.696 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.116 | 20.116 | 20.116 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09233 | 0.09233 | 0.09233 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26698 | 0.26698 | 0.26698 | 0.0 | 1.30 Other | | 0.06084 | | | 0.30 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: 662620 ave 662620 max 662620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662620 Ave neighs/atom = 165.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.917610731485, Press = 2.45787705782943 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13830.781 -13830.781 -13996.601 -13996.601 320.7893 320.7893 48030.876 48030.876 -1895.4751 -1895.4751 13000 -13831.883 -13831.883 -13993.313 -13993.313 312.29743 312.29743 47997.067 47997.067 -713.87054 -713.87054 Loop time of 23.0389 on 1 procs for 1000 steps with 4000 atoms Performance: 3.750 ns/day, 6.400 hours/ns, 43.405 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.651 | 22.651 | 22.651 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052731 | 0.052731 | 0.052731 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29423 | 0.29423 | 0.29423 | 0.0 | 1.28 Other | | 0.04107 | | | 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: 661624 ave 661624 max 661624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 661624 Ave neighs/atom = 165.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.862460212129, Press = -7.73436194584631 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13831.883 -13831.883 -13993.313 -13993.313 312.29743 312.29743 47997.067 47997.067 -713.87054 -713.87054 14000 -13831.187 -13831.187 -13991.077 -13991.077 309.31682 309.31682 47898.293 47898.293 2276.4509 2276.4509 Loop time of 22.4435 on 1 procs for 1000 steps with 4000 atoms Performance: 3.850 ns/day, 6.234 hours/ns, 44.556 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.042 | 22.042 | 22.042 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072906 | 0.072906 | 0.072906 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28777 | 0.28777 | 0.28777 | 0.0 | 1.28 Other | | 0.04117 | | | 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: 662380 ave 662380 max 662380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662380 Ave neighs/atom = 165.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.707626874509, Press = -1.8073206957615 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13831.187 -13831.187 -13991.077 -13991.077 309.31682 309.31682 47898.293 47898.293 2276.4509 2276.4509 15000 -13834.175 -13834.175 -13995.155 -13995.155 311.42494 311.42494 47969.918 47969.918 -167.62243 -167.62243 Loop time of 21.5088 on 1 procs for 1000 steps with 4000 atoms Performance: 4.017 ns/day, 5.975 hours/ns, 46.493 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.15 | 21.15 | 21.15 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092312 | 0.092312 | 0.092312 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24558 | 0.24558 | 0.24558 | 0.0 | 1.14 Other | | 0.02096 | | | 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: 663946 ave 663946 max 663946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663946 Ave neighs/atom = 165.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.762964983766, Press = 2.7047951344678 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13834.175 -13834.175 -13995.155 -13995.155 311.42494 311.42494 47969.918 47969.918 -167.62243 -167.62243 16000 -13832.665 -13832.665 -13994.267 -13994.267 312.63065 312.63065 48000.94 48000.94 -878.13366 -878.13366 Loop time of 21.0233 on 1 procs for 1000 steps with 4000 atoms Performance: 4.110 ns/day, 5.840 hours/ns, 47.566 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.536 | 20.536 | 20.536 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11211 | 0.11211 | 0.11211 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35431 | 0.35431 | 0.35431 | 0.0 | 1.69 Other | | 0.02079 | | | 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: 662702 ave 662702 max 662702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662702 Ave neighs/atom = 165.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.811614822278, Press = -2.67934787470348 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13832.665 -13832.665 -13994.267 -13994.267 312.63065 312.63065 48000.94 48000.94 -878.13366 -878.13366 17000 -13832.58 -13832.58 -13993.316 -13993.316 310.9565 310.9565 47970.075 47970.075 60.132077 60.132077 Loop time of 18.0946 on 1 procs for 1000 steps with 4000 atoms Performance: 4.775 ns/day, 5.026 hours/ns, 55.265 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.734 | 17.734 | 17.734 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092169 | 0.092169 | 0.092169 | 0.0 | 0.51 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24691 | 0.24691 | 0.24691 | 0.0 | 1.36 Other | | 0.021 | | | 0.12 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: 662590 ave 662590 max 662590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662590 Ave neighs/atom = 165.648 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.843781985717, Press = -0.956625648270041 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13832.58 -13832.58 -13993.316 -13993.316 310.9565 310.9565 47970.075 47970.075 60.132077 60.132077 18000 -13832.957 -13832.957 -13991.417 -13991.417 306.55174 306.55174 47969.704 47969.704 122.64194 122.64194 Loop time of 20.0595 on 1 procs for 1000 steps with 4000 atoms Performance: 4.307 ns/day, 5.572 hours/ns, 49.852 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.671 | 19.671 | 19.671 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13255 | 0.13255 | 0.13255 | 0.0 | 0.66 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2354 | 0.2354 | 0.2354 | 0.0 | 1.17 Other | | 0.02082 | | | 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: 663150 ave 663150 max 663150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663150 Ave neighs/atom = 165.787 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.840217990212, Press = -0.789542525882458 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13832.957 -13832.957 -13991.417 -13991.417 306.55174 306.55174 47969.704 47969.704 122.64194 122.64194 19000 -13836.694 -13836.694 -13995.713 -13995.713 307.63381 307.63381 47975.624 47975.624 -394.49089 -394.49089 Loop time of 19.0703 on 1 procs for 1000 steps with 4000 atoms Performance: 4.531 ns/day, 5.297 hours/ns, 52.437 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.592 | 18.592 | 18.592 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13262 | 0.13262 | 0.13262 | 0.0 | 0.70 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30497 | 0.30497 | 0.30497 | 0.0 | 1.60 Other | | 0.04086 | | | 0.21 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: 662458 ave 662458 max 662458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662458 Ave neighs/atom = 165.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.876661288081, Press = -4.03943218019093 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13836.694 -13836.694 -13995.713 -13995.713 307.63381 307.63381 47975.624 47975.624 -394.49089 -394.49089 20000 -13825.247 -13825.247 -13991.822 -13991.822 322.25042 322.25042 47930.191 47930.191 1445.6444 1445.6444 Loop time of 19.7797 on 1 procs for 1000 steps with 4000 atoms Performance: 4.368 ns/day, 5.494 hours/ns, 50.557 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.361 | 19.361 | 19.361 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072126 | 0.072126 | 0.072126 | 0.0 | 0.36 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2861 | 0.2861 | 0.2861 | 0.0 | 1.45 Other | | 0.06092 | | | 0.31 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: 663084 ave 663084 max 663084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663084 Ave neighs/atom = 165.771 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.895572043127, Press = -3.22415020289238 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13825.247 -13825.247 -13991.822 -13991.822 322.25042 322.25042 47930.191 47930.191 1445.6444 1445.6444 21000 -13833.57 -13833.57 -13994.868 -13994.868 312.04276 312.04276 47943.292 47943.292 626.91797 626.91797 Loop time of 18.2816 on 1 procs for 1000 steps with 4000 atoms Performance: 4.726 ns/day, 5.078 hours/ns, 54.700 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.973 | 17.973 | 17.973 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092415 | 0.092415 | 0.092415 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18443 | 0.18443 | 0.18443 | 0.0 | 1.01 Other | | 0.03121 | | | 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: 664042 ave 664042 max 664042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664042 Ave neighs/atom = 166.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.917345780093, Press = 2.686406447703 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13833.57 -13833.57 -13994.868 -13994.868 312.04276 312.04276 47943.292 47943.292 626.91797 626.91797 22000 -13823.27 -13823.27 -13986.819 -13986.819 316.39632 316.39632 48034.015 48034.015 -1015.7979 -1015.7979 Loop time of 17.696 on 1 procs for 1000 steps with 4000 atoms Performance: 4.882 ns/day, 4.916 hours/ns,ns, 51.167 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.163 | 19.163 | 19.163 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15289 | 0.15289 | 0.15289 | 0.0 | 0.78 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20641 | 0.20641 | 0.20641 | 0.0 | 1.06 Other | | 0.0212 | | | 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: 662360 ave 662360 max 662360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662360 Ave neighs/atom = 165.59 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.273402388702, Press = 1.51101587129456 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13810.31 -13810.31 -13980.625 -13980.625 329.48474 329.48474 47981.27 47981.27 1271.3882 1271.3882 23000 -13812.167 -13812.167 -13983.696 -13983.696 331.83469 331.83469 47936.444 47936.444 2205.9192 2205.9192 Loop time of 18.7338 on 1 procs for 1000 steps with 4000 atoms Performance: 4.612 ns/day, 5.204 hours/ns, 53.379 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.333 | 18.333 | 18.333 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092823 | 0.092823 | 0.092823 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2869 | 0.2869 | 0.2869 | 0.0 | 1.53 Other | | 0.02125 | | | 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: 661674 ave 661674 max 661674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 661674 Ave neighs/atom = 165.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.249606844955, Press = 5.11344039999846 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13812.167 -13812.167 -13983.696 -13983.696 331.83469 331.83469 47936.444 47936.444 2205.9192 2205.9192 24000 -13802.816 -13802.816 -13975.742 -13975.742 334.5368 334.5368 48018.296 48018.296 776.92015 776.92015 Loop time of 19.274 on 1 procs for 1000 steps with 4000 atoms Performance: 4.483 ns/day, 5.354 hours/ns, 51.883 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.848 | 18.848 | 18.848 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12013 | 0.12013 | 0.12013 | 0.0 | 0.62 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26517 | 0.26517 | 0.26517 | 0.0 | 1.38 Other | | 0.04115 | | | 0.21 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: 662620 ave 662620 max 662620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662620 Ave neighs/atom = 165.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.292225020157, Press = 4.17736513334075 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13802.816 -13802.816 -13975.742 -13975.742 334.5368 334.5368 48018.296 48018.296 776.92015 776.92015 25000 -13810.343 -13810.343 -13983.903 -13983.903 335.76229 335.76229 48024.789 48024.789 -241.38818 -241.38818 Loop time of 19.5896 on 1 procs for 1000 steps with 4000 atoms Performance: 4.411 ns/day, 5.442 hours/ns, 51.047 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.189 | 19.189 | 19.189 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072932 | 0.072932 | 0.072932 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30597 | 0.30597 | 0.30597 | 0.0 | 1.56 Other | | 0.02128 | | | 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: 660516 ave 660516 max 660516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660516 Ave neighs/atom = 165.129 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.353742961817, Press = 2.63812091881086 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13810.343 -13810.343 -13983.903 -13983.903 335.76229 335.76229 48024.789 48024.789 -241.38818 -241.38818 26000 -13810.65 -13810.65 -13980.053 -13980.053 327.72178 327.72178 48042.779 48042.779 -475.45413 -475.45413 Loop time of 18.4197 on 1 procs for 1000 steps with 4000 atoms Performance: 4.691 ns/day, 5.117 hours/ns, 54.290 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.101 | 18.101 | 18.101 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052652 | 0.052652 | 0.052652 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20476 | 0.20476 | 0.20476 | 0.0 | 1.11 Other | | 0.06127 | | | 0.33 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: 660974 ave 660974 max 660974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660974 Ave neighs/atom = 165.244 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.292202206308, Press = 1.96316571886848 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13810.65 -13810.65 -13980.053 -13980.053 327.72178 327.72178 48042.779 48042.779 -475.45413 -475.45413 27000 -13810.388 -13810.388 -13979.39 -13979.39 326.94667 326.94667 48082.315 48082.315 -1457.8831 -1457.8831 Loop time of 14.6255 on 1 procs for 1000 steps with 4000 atoms Performance: 5.908 ns/day, 4.063 hours/ns, 68.374 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.358 | 14.358 | 14.358 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073651 | 0.073651 | 0.073651 | 0.0 | 0.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.17218 | 0.17218 | 0.17218 | 0.0 | 1.18 Other | | 0.02169 | | | 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: 659938 ave 659938 max 659938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 659938 Ave neighs/atom = 164.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.299809137792, Press = 1.68683569112985 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13810.388 -13810.388 -13979.39 -13979.39 326.94667 326.94667 48082.315 48082.315 -1457.8831 -1457.8831 28000 -13812.204 -13812.204 -13980.03 -13980.03 324.67014 324.67014 48070.444 48070.444 -1205.3637 -1205.3637 Loop time of 14.2176 on 1 procs for 1000 steps with 4000 atoms Performance: 6.077 ns/day, 3.949 hours/ns, 70.335 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.918 | 13.918 | 13.918 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075905 | 0.075905 | 0.075905 | 0.0 | 0.53 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18268 | 0.18268 | 0.18268 | 0.0 | 1.28 Other | | 0.04074 | | | 0.29 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: 659744 ave 659744 max 659744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 659744 Ave neighs/atom = 164.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.369073190787, Press = 1.01611633478697 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13812.204 -13812.204 -13980.03 -13980.03 324.67014 324.67014 48070.444 48070.444 -1205.3637 -1205.3637 29000 -13814.469 -13814.469 -13981.6 -13981.6 323.32744 323.32744 48026.93 48026.93 -264.91946 -264.91946 Loop time of 15.8614 on 1 procs for 1000 steps with 4000 atoms Performance: 5.447 ns/day, 4.406 hours/ns, 63.046 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.541 | 15.541 | 15.541 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07281 | 0.07281 | 0.07281 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22672 | 0.22672 | 0.22672 | 0.0 | 1.43 Other | | 0.02085 | | | 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: 659714 ave 659714 max 659714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 659714 Ave neighs/atom = 164.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.395511923551, Press = -0.748354734552318 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13814.469 -13814.469 -13981.6 -13981.6 323.32744 323.32744 48026.93 48026.93 -264.91946 -264.91946 30000 -13810.382 -13810.382 -13983.009 -13983.009 333.95857 333.95857 48016.408 48016.408 116.31602 116.31602 Loop time of 22.5339 on 1 procs for 1000 steps with 4000 atoms Performance: 3.834 ns/day, 6.259 hours/ns, 44.378 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 | 22.158 | 22.158 | 22.158 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10443 | 0.10443 | 0.10443 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24975 | 0.24975 | 0.24975 | 0.0 | 1.11 Other | | 0.02137 | | | 0.09 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: 660508 ave 660508 max 660508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660508 Ave neighs/atom = 165.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.311144809594, Press = -0.518360480956883 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13810.382 -13810.382 -13983.009 -13983.009 333.95857 333.95857 48016.408 48016.408 116.31602 116.31602 31000 -13812.806 -13812.806 -13983.84 -13983.84 330.87732 330.87732 47995.262 47995.262 579.61761 579.61761 Loop time of 24.0114 on 1 procs for 1000 steps with 4000 atoms Performance: 3.598 ns/day, 6.670 hours/ns, 41.647 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.543 | 23.543 | 23.543 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13398 | 0.13398 | 0.13398 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31213 | 0.31213 | 0.31213 | 0.0 | 1.30 Other | | 0.02182 | | | 0.09 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: 661282 ave 661282 max 661282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 661282 Ave neighs/atom = 165.321 Neighbor list builds = 0 Dangerous builds = 0 48021.915479352 LAMMPS calculation completed .813329572992201 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13851.024 -13851.024 -14004.547 -14004.547 297.00113 297.00113 47992.148 47992.148 -1868.9484 -1868.9484 32000 -13853.784 -13853.784 -14004.898 -14004.898 292.34155 292.34155 47907.239 47907.239 380.38639 380.38639 Loop time of 24.7316 on 1 procs for 1000 steps with 4000 atoms Performance: 3.494 ns/day, 6.870 hours/ns, 40.434 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.196 | 24.196 | 24.196 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16422 | 0.16422 | 0.16422 | 0.0 | 0.66 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28919 | 0.28919 | 0.28919 | 0.0 | 1.17 Other | | 0.08169 | | | 0.33 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: 663372 ave 663372 max 663372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663372 Ave neighs/atom = 165.843 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.202575676518, Press = -0.796660752898803 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13853.784 -13853.784 -14004.898 -14004.898 292.34155 292.34155 47907.239 47907.239 380.38639 380.38639 33000 -13848.211 -13848.211 -14003.263 -14003.263 299.95955 299.95955 47926.96 47926.96 118.70176 118.70176 Loop time of 27.9221 on 1 procs for 1000 steps with 4000 atoms Performance: 3.094 ns/day, 7.756 hours/ns, 35.814 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 | 27.508 | 27.508 | 27.508 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10337 | 0.10337 | 0.10337 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26936 | 0.26936 | 0.26936 | 0.0 | 0.96 Other | | 0.04134 | | | 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: 665646 ave 665646 max 665646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665646 Ave neighs/atom = 166.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.245130606404, Press = 0.213080814400014 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13848.211 -13848.211 -14003.263 -14003.263 299.95955 299.95955 47926.96 47926.96 118.70176 118.70176 34000 -13852.48 -13852.48 -14004.476 -14004.476 294.04791 294.04791 47946.459 47946.459 -611.62977 -611.62977 Loop time of 28.1608 on 1 procs for 1000 steps with 4000 atoms Performance: 3.068 ns/day, 7.822 hours/ns, 35.510 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 | 27.517 | 27.517 | 27.517 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13179 | 0.13179 | 0.13179 | 0.0 | 0.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45053 | 0.45053 | 0.45053 | 0.0 | 1.60 Other | | 0.0616 | | | 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: 665086 ave 665086 max 665086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665086 Ave neighs/atom = 166.272 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.274318963628, Press = -0.472028079916399 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13852.48 -13852.48 -14004.476 -14004.476 294.04791 294.04791 47946.459 47946.459 -611.62977 -611.62977 35000 -13854.711 -13854.711 -14006.07 -14006.07 292.81412 292.81412 47868.839 47868.839 1348.3419 1348.3419 Loop time of 31.4539 on 1 procs for 1000 steps with 4000 atoms Performance: 2.747 ns/day, 8.737 hours/ns, 31.793 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 | 30.875 | 30.875 | 30.875 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16678 | 0.16678 | 0.16678 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30994 | 0.30994 | 0.30994 | 0.0 | 0.99 Other | | 0.1019 | | | 0.32 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: 664706 ave 664706 max 664706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664706 Ave neighs/atom = 166.177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.267381839099, Press = 0.212135248176798 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13854.711 -13854.711 -14006.07 -14006.07 292.81412 292.81412 47868.839 47868.839 1348.3419 1348.3419 36000 -13848.697 -13848.697 -14000.729 -14000.729 294.11582 294.11582 48011.251 48011.251 -2057.9525 -2057.9525 Loop time of 32.0652 on 1 procs for 1000 steps with 4000 atoms Performance: 2.695 ns/day, 8.907 hours/ns, 31.186 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.495 | 31.495 | 31.495 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092589 | 0.092589 | 0.092589 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41593 | 0.41593 | 0.41593 | 0.0 | 1.30 Other | | 0.06176 | | | 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: 666402 ave 666402 max 666402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 666402 Ave neighs/atom = 166.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.270662384636, Press = -0.562615488115741 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13848.697 -13848.697 -14000.729 -14000.729 294.11582 294.11582 48011.251 48011.251 -2057.9525 -2057.9525 37000 -13853.367 -13853.367 -14001.579 -14001.579 286.72599 286.72599 47861.409 47861.409 1927.9127 1927.9127 Loop time of 32.6595 on 1 procs for 1000 steps with 4000 atoms Performance: 2.645 ns/day, 9.072 hours/ns, 30.619 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.988 | 31.988 | 31.988 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15518 | 0.15518 | 0.15518 | 0.0 | 0.48 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.45407 | 0.45407 | 0.45407 | 0.0 | 1.39 Other | | 0.06186 | | | 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: 662692 ave 662692 max 662692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662692 Ave neighs/atom = 165.673 Neighbor list builds = 0 Dangerous builds = 0 47925.1518825482 LAMMPS calculation completed