LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.9497475 4.9497475 4.9497475 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (49.497475 49.497475 49.497475) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.007 seconds Initial system volume: 121268.812771005 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8029.1439 -8029.1439 -8160 -8160 253.15 253.15 121268.81 121268.81 1152.5618 1152.5618 1000 -7884.6562 -7884.6562 -8014.5505 -8014.5505 251.28915 251.28915 124144.23 124144.23 11.123737 11.123737 Loop time of 116.749 on 1 procs for 1000 steps with 4000 atoms Performance: 0.740 ns/day, 32.430 hours/ns, 8.565 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.31 | 116.31 | 116.31 | 0.0 | 99.63 Neigh | 0.018436 | 0.018436 | 0.018436 | 0.0 | 0.02 Comm | 0.10373 | 0.10373 | 0.10373 | 0.0 | 0.09 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.24573 | 0.24573 | 0.24573 | 0.0 | 0.21 Other | | 0.06905 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4957.00 ave 4957 max 4957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218050.0 ave 218050 max 218050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218050 Ave neighs/atom = 54.512500 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7884.6562 -7884.6562 -8014.5505 -8014.5505 251.28915 251.28915 124144.23 124144.23 11.123737 11.123737 2000 -7894.9437 -7894.9437 -8019.4855 -8019.4855 240.93443 240.93443 124132.81 124132.81 -351.69271 -351.69271 Loop time of 115.361 on 1 procs for 1000 steps with 4000 atoms Performance: 0.749 ns/day, 32.045 hours/ns, 8.668 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.84 | 114.84 | 114.84 | 0.0 | 99.55 Neigh | 0.068242 | 0.068242 | 0.068242 | 0.0 | 0.06 Comm | 0.033914 | 0.033914 | 0.033914 | 0.0 | 0.03 Output | 4.05e-05 | 4.05e-05 | 4.05e-05 | 0.0 | 0.00 Modify | 0.38212 | 0.38212 | 0.38212 | 0.0 | 0.33 Other | | 0.03829 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4909.00 ave 4909 max 4909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218188.0 ave 218188 max 218188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218188 Ave neighs/atom = 54.547000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7894.9437 -7894.9437 -8019.4855 -8019.4855 240.93443 240.93443 124132.81 124132.81 -351.69271 -351.69271 3000 -7890.4946 -7890.4946 -8020.4411 -8020.4411 251.39032 251.39032 123934.46 123934.46 253.91289 253.91289 Loop time of 117.443 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.623 hours/ns, 8.515 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 | 117.03 | 117.03 | 117.03 | 0.0 | 99.65 Neigh | 0.077807 | 0.077807 | 0.077807 | 0.0 | 0.07 Comm | 0.084706 | 0.084706 | 0.084706 | 0.0 | 0.07 Output | 4.88e-05 | 4.88e-05 | 4.88e-05 | 0.0 | 0.00 Modify | 0.21844 | 0.21844 | 0.21844 | 0.0 | 0.19 Other | | 0.02854 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4918.00 ave 4918 max 4918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218100.0 ave 218100 max 218100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218100 Ave neighs/atom = 54.525000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7890.4946 -7890.4946 -8020.4411 -8020.4411 251.39032 251.39032 123934.46 123934.46 253.91289 253.91289 4000 -7893.2255 -7893.2255 -8026.0526 -8026.0526 256.96293 256.96293 123929.59 123929.59 2.8276155 2.8276155 Loop time of 118.007 on 1 procs for 1000 steps with 4000 atoms Performance: 0.732 ns/day, 32.780 hours/ns, 8.474 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.45 | 117.45 | 117.45 | 0.0 | 99.53 Neigh | 0.055539 | 0.055539 | 0.055539 | 0.0 | 0.05 Comm | 0.074051 | 0.074051 | 0.074051 | 0.0 | 0.06 Output | 4.86e-05 | 4.86e-05 | 4.86e-05 | 0.0 | 0.00 Modify | 0.3681 | 0.3681 | 0.3681 | 0.0 | 0.31 Other | | 0.05853 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888.00 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218024.0 ave 218024 max 218024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218024 Ave neighs/atom = 54.506000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7893.2255 -7893.2255 -8026.0526 -8026.0526 256.96293 256.96293 123929.59 123929.59 2.8276155 2.8276155 5000 -7888.4022 -7888.4022 -8019.8465 -8019.8465 254.28799 254.28799 124043.87 124043.87 18.065549 18.065549 Loop time of 117.668 on 1 procs for 1000 steps with 4000 atoms Performance: 0.734 ns/day, 32.685 hours/ns, 8.499 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.22 | 117.22 | 117.22 | 0.0 | 99.62 Neigh | 0.057407 | 0.057407 | 0.057407 | 0.0 | 0.05 Comm | 0.083482 | 0.083482 | 0.083482 | 0.0 | 0.07 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.29047 | 0.29047 | 0.29047 | 0.0 | 0.25 Other | | 0.0184 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4903.00 ave 4903 max 4903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217906.0 ave 217906 max 217906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217906 Ave neighs/atom = 54.476500 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 251.66102572971, Press = -96.0473547123393 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7888.4022 -7888.4022 -8019.8465 -8019.8465 254.28799 254.28799 124043.87 124043.87 18.065549 18.065549 6000 -7890.5596 -7890.5596 -8022.2463 -8022.2463 254.75679 254.75679 124045.49 124045.49 -126.15397 -126.15397 Loop time of 112.574 on 1 procs for 1000 steps with 4000 atoms Performance: 0.767 ns/day, 31.271 hours/ns, 8.883 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.19 | 112.19 | 112.19 | 0.0 | 99.66 Neigh | 0.038221 | 0.038221 | 0.038221 | 0.0 | 0.03 Comm | 0.074235 | 0.074235 | 0.074235 | 0.0 | 0.07 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.23681 | 0.23681 | 0.23681 | 0.0 | 0.21 Other | | 0.03891 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961.00 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217672.0 ave 217672 max 217672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217672 Ave neighs/atom = 54.418000 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 253.587757053403, Press = -11.591781297544 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7890.5596 -7890.5596 -8022.2463 -8022.2463 254.75679 254.75679 124045.49 124045.49 -126.15397 -126.15397 7000 -7893.1782 -7893.1782 -8023.5005 -8023.5005 252.11719 252.11719 124093.09 124093.09 -429.18227 -429.18227 Loop time of 106.656 on 1 procs for 1000 steps with 4000 atoms Performance: 0.810 ns/day, 29.627 hours/ns, 9.376 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.19 | 106.19 | 106.19 | 0.0 | 99.56 Neigh | 0.083723 | 0.083723 | 0.083723 | 0.0 | 0.08 Comm | 0.0532 | 0.0532 | 0.0532 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.29105 | 0.29105 | 0.29105 | 0.0 | 0.27 Other | | 0.03831 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4857.00 ave 4857 max 4857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217976.0 ave 217976 max 217976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217976 Ave neighs/atom = 54.494000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.46666811874, Press = 3.69353417979609 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7893.1782 -7893.1782 -8023.5005 -8023.5005 252.11719 252.11719 124093.09 124093.09 -429.18227 -429.18227 8000 -7894.1739 -7894.1739 -8024.592 -8024.592 252.3026 252.3026 123751.01 123751.01 780.44388 780.44388 Loop time of 110.837 on 1 procs for 1000 steps with 4000 atoms Performance: 0.780 ns/day, 30.788 hours/ns, 9.022 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.37 | 110.37 | 110.37 | 0.0 | 99.58 Neigh | 0.048627 | 0.048627 | 0.048627 | 0.0 | 0.04 Comm | 0.12554 | 0.12554 | 0.12554 | 0.0 | 0.11 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.25548 | 0.25548 | 0.25548 | 0.0 | 0.23 Other | | 0.03904 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4969.00 ave 4969 max 4969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218052.0 ave 218052 max 218052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218052 Ave neighs/atom = 54.513000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.352860267386, Press = -2.05545604494136 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7894.1739 -7894.1739 -8024.592 -8024.592 252.3026 252.3026 123751.01 123751.01 780.44388 780.44388 9000 -7890.8958 -7890.8958 -8022.9872 -8022.9872 255.53983 255.53983 124078.44 124078.44 -297.39129 -297.39129 Loop time of 110.521 on 1 procs for 1000 steps with 4000 atoms Performance: 0.782 ns/day, 30.700 hours/ns, 9.048 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.05 | 110.05 | 110.05 | 0.0 | 99.57 Neigh | 0.057921 | 0.057921 | 0.057921 | 0.0 | 0.05 Comm | 0.033743 | 0.033743 | 0.033743 | 0.0 | 0.03 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.34448 | 0.34448 | 0.34448 | 0.0 | 0.31 Other | | 0.03908 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818.00 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217980.0 ave 217980 max 217980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217980 Ave neighs/atom = 54.495000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.036219903713, Press = -4.17413973842119 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7890.8958 -7890.8958 -8022.9872 -8022.9872 255.53983 255.53983 124078.44 124078.44 -297.39129 -297.39129 10000 -7893.8706 -7893.8706 -8022.1557 -8022.1557 248.17624 248.17624 123995.74 123995.74 -8.3942096 -8.3942096 Loop time of 111.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.776 ns/day, 30.925 hours/ns, 8.982 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.82 | 110.82 | 110.82 | 0.0 | 99.54 Neigh | 0.037289 | 0.037289 | 0.037289 | 0.0 | 0.03 Comm | 0.09943 | 0.09943 | 0.09943 | 0.0 | 0.09 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.3458 | 0.3458 | 0.3458 | 0.0 | 0.31 Other | | 0.02453 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4857.00 ave 4857 max 4857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217844.0 ave 217844 max 217844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217844 Ave neighs/atom = 54.461000 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 252.959943378043, Press = 0.271466885399601 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7893.8706 -7893.8706 -8022.1557 -8022.1557 248.17624 248.17624 123995.74 123995.74 -8.3942096 -8.3942096 11000 -7894.1596 -7894.1596 -8024.5624 -8024.5624 252.27306 252.27306 123984.2 123984.2 -66.011859 -66.011859 Loop time of 110.222 on 1 procs for 1000 steps with 4000 atoms Performance: 0.784 ns/day, 30.617 hours/ns, 9.073 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.89 | 109.89 | 109.89 | 0.0 | 99.70 Neigh | 0.018562 | 0.018562 | 0.018562 | 0.0 | 0.02 Comm | 0.033595 | 0.033595 | 0.033595 | 0.0 | 0.03 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.25649 | 0.25649 | 0.25649 | 0.0 | 0.23 Other | | 0.01841 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4965.00 ave 4965 max 4965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217720.0 ave 217720 max 217720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217720 Ave neighs/atom = 54.430000 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 252.848543440705, Press = -1.41826415512602 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7894.1596 -7894.1596 -8024.5624 -8024.5624 252.27306 252.27306 123984.2 123984.2 -66.011859 -66.011859 12000 -7896.6504 -7896.6504 -8024.7124 -8024.7124 247.74464 247.74464 124001.1 124001.1 -174.23008 -174.23008 Loop time of 113.963 on 1 procs for 1000 steps with 4000 atoms Performance: 0.758 ns/day, 31.657 hours/ns, 8.775 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.42 | 113.42 | 113.42 | 0.0 | 99.53 Neigh | 0.065818 | 0.065818 | 0.065818 | 0.0 | 0.06 Comm | 0.12391 | 0.12391 | 0.12391 | 0.0 | 0.11 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.31269 | 0.31269 | 0.31269 | 0.0 | 0.27 Other | | 0.0385 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4957.00 ave 4957 max 4957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217756.0 ave 217756 max 217756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217756 Ave neighs/atom = 54.439000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 252.875770071151, Press = -1.49752801643524 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7896.6504 -7896.6504 -8024.7124 -8024.7124 247.74464 247.74464 124001.1 124001.1 -174.23008 -174.23008 13000 -7888.4568 -7888.4568 -8019.5151 -8019.5151 253.54112 253.54112 123983.79 123983.79 278.77471 278.77471 Loop time of 110.691 on 1 procs for 1000 steps with 4000 atoms Performance: 0.781 ns/day, 30.748 hours/ns, 9.034 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.15 | 110.15 | 110.15 | 0.0 | 99.51 Neigh | 0.038977 | 0.038977 | 0.038977 | 0.0 | 0.04 Comm | 0.13415 | 0.13415 | 0.13415 | 0.0 | 0.12 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.33125 | 0.33125 | 0.33125 | 0.0 | 0.30 Other | | 0.03329 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4887.00 ave 4887 max 4887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218004.0 ave 218004 max 218004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218004 Ave neighs/atom = 54.501000 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 253.026813028823, Press = 0.311782312337382 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7888.4568 -7888.4568 -8019.5151 -8019.5151 253.54112 253.54112 123983.79 123983.79 278.77471 278.77471 14000 -7893.9758 -7893.9758 -8025.4268 -8025.4268 254.30088 254.30088 123869.2 123869.2 287.67435 287.67435 Loop time of 107.455 on 1 procs for 1000 steps with 4000 atoms Performance: 0.804 ns/day, 29.849 hours/ns, 9.306 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.98 | 106.98 | 106.98 | 0.0 | 99.56 Neigh | 0.075293 | 0.075293 | 0.075293 | 0.0 | 0.07 Comm | 0.045637 | 0.045637 | 0.045637 | 0.0 | 0.04 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.31859 | 0.31859 | 0.31859 | 0.0 | 0.30 Other | | 0.03832 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4838.00 ave 4838 max 4838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217724.0 ave 217724 max 217724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217724 Ave neighs/atom = 54.431000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.122301629967, Press = -3.523657220894 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7893.9758 -7893.9758 -8025.4268 -8025.4268 254.30088 254.30088 123869.2 123869.2 287.67435 287.67435 15000 -7895.5794 -7895.5794 -8024.3468 -8024.3468 249.1093 249.1093 124178.86 124178.86 -824.94026 -824.94026 Loop time of 104.648 on 1 procs for 1000 steps with 4000 atoms Performance: 0.826 ns/day, 29.069 hours/ns, 9.556 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 | 103.94 | 103.94 | 103.94 | 0.0 | 99.32 Neigh | 0.078061 | 0.078061 | 0.078061 | 0.0 | 0.07 Comm | 0.19527 | 0.19527 | 0.19527 | 0.0 | 0.19 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.41704 | 0.41704 | 0.41704 | 0.0 | 0.40 Other | | 0.01974 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4979.00 ave 4979 max 4979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218162.0 ave 218162 max 218162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218162 Ave neighs/atom = 54.540500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.130911661004, Press = -0.33568619306303 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7895.5794 -7895.5794 -8024.3468 -8024.3468 249.1093 249.1093 124178.86 124178.86 -824.94026 -824.94026 16000 -7893.7182 -7893.7182 -8024.4723 -8024.4723 252.9527 252.9527 123848.44 123848.44 407.17617 407.17617 Loop time of 100.92 on 1 procs for 1000 steps with 4000 atoms Performance: 0.856 ns/day, 28.033 hours/ns, 9.909 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 | 100.55 | 100.55 | 100.55 | 0.0 | 99.63 Neigh | 0.009311 | 0.009311 | 0.009311 | 0.0 | 0.01 Comm | 0.10386 | 0.10386 | 0.10386 | 0.0 | 0.10 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.24136 | 0.24136 | 0.24136 | 0.0 | 0.24 Other | | 07836 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824.00 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218288.0 ave 218288 max 218288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218288 Ave neighs/atom = 54.572000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.321029162062, Press = -0.613728879398992 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7827.7355 -7827.7355 -7991.1506 -7991.1506 316.13749 316.13749 124676.99 124676.99 -156.65902 -156.65902 17000 -7826.7339 -7826.7339 -7989.5417 -7989.5417 314.96262 314.96262 124596.33 124596.33 226.24027 226.24027 Loop time of 91.1761 on 1 procs for 1000 steps with 4000 atoms Performance: 0.948 ns/day, 25.327 hours/ns, 10.968 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 | 90.822 | 90.822 | 90.822 | 0.0 | 99.61 Neigh | 0.040905 | 0.040905 | 0.040905 | 0.0 | 0.04 Comm | 0.052732 | 0.052732 | 0.052732 | 0.0 | 0.06 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.22239 | 0.22239 | 0.22239 | 0.0 | 0.24 Other | | 0.03776 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741.00 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218212.0 ave 218212 max 218212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218212 Ave neighs/atom = 54.553000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.374070721321, Press = -0.111413263099523 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7826.7339 -7826.7339 -7989.5417 -7989.5417 314.96262 314.96262 124596.33 124596.33 226.24027 226.24027 18000 -7828.4375 -7828.4375 -7993.1467 -7993.1467 318.64115 318.64115 124475.86 124475.86 420.74173 420.74173 Loop time of 93.7663 on 1 procs for 1000 steps with 4000 atoms Performance: 0.921 ns/day, 26.046 hours/ns, 10.665 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.42 | 93.42 | 93.42 | 0.0 | 99.63 Neigh | 0.052793 | 0.052793 | 0.052793 | 0.0 | 0.06 Comm | 0.033162 | 0.033162 | 0.033162 | 0.0 | 0.04 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.22232 | 0.22232 | 0.22232 | 0.0 | 0.24 Other | | 0.03796 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4872.00 ave 4872 max 4872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218540.0 ave 218540 max 218540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218540 Ave neighs/atom = 54.635000 Neighbor list builds = 4 Dangerous builds = 0 124653.344955316 LAM8373305, Press = 1.24615086455897 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7807.8235 -7807.8235 -7977.1855 -7977.1855 327.64215 327.64215 124903.12 124903.12 -77.995468 -77.995468 19000 -7801.7815 -7801.7815 -7977.5816 -7977.5816 340.09715 340.09715 124818.29 124818.29 249.81852 249.81852 Loop time of 90.0559 on 1 procs for 1000 steps with 4000 atoms Performance: 0.959 ns/day, 25.016 hours/ns, 11.104 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.598 | 89.598 | 89.598 | 0.0 | 99.49 Neigh | 0.057554 | 0.057554 | 0.057554 | 0.0 | 0.06 Comm | 0.033078 | 0.033078 | 0.033078 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.34914 | 0.34914 | 0.34914 | 0.0 | 0.39 Other | | 0.01764 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739.00 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218550.0 ave 218550 max 218550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218550 Ave neighs/atom = 54.637500 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.067904945001, Press = 0.317628638000999 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7801.7815 -7801.7815 -7977.5816 -7977.5816 340.09715 340.09715 124818.29 124818.29 249.81852 249.81852 20000 -7799.5866 -7799.5866 -7973.9779 -7973.9779 337.37179 337.37179 125091.78 125091.78 -503.56161 -503.56161 Loop time of 80.0946 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.249 hours/ns, 12.485 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 | 79.64 | 79.64 | 79.64 | 0.0 | 99.43 Neigh | 0.06358 | 0.06358 | 0.06358 | 0.0 | 0.08 Comm | 0.055606 | 0.055606 | 0.055606 | 0.0 | 0.07 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.26559 | 0.26559 | 0.26559 | 0.0 | 0.33 Other | | 0.07026 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4850.00 ave 4850 max 4850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218382.0 ave 218382 max 218382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218382 Ave neighs/atom = 54.595500 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.122393366031, Press = -0.437101979067886 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7799.5866 -7799.5866 -7973.9779 -7973.9779 337.37179 337.37179 125091.78 125091.78 -503.56161 -503.56161 21000 -7796.6632 -7796.6632 -7972.4352 -7972.4352 340.04285 340.04285 125182.37 125182.37 -709.47444 -709.47444 Loop time of 78.1076 on 1 procs for 1000 steps with 4000 atoms Performance: 1.106 ns/day, 21.697 hours/ns, 12.803 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.742 | 77.742 | 77.742 | 0.0 | 99.53 Neigh | 0.072388 | 0.072388 | 0.072388 | 0.0 | 0.09 Comm | 0.053166 | 0.053166 | 0.053166 | 0.0 | 0.07 Output | 5.6e-05 | 5.6e-05 | 5.6e-05 | 0.0 | 0.00 Modify | 0.22276 | 0.22276 | 0.22276 | 0.0 | 0.29 Other | | 0.01768 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758.00 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218412.0 ave 218412 max 218412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218412 Ave neighs/atom = 54.603000 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.103341559914, Press = 0.621911477446514 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7796.6632 -7796.6632 -7972.4352 -7972.4352 340.04285 340.04285 125182.37 125182.37 -709.47444 -709.47444 22000 -7801.7058 -7801.7058 -7976.5595 -7976.5595 338.2664 338.2664 125019.16 125019.16 -424.50242 -424.50242 Loop time of 77.5283 on 1 procs for 1000 steps with 4000 atoms Performance: 1.114 ns/day, 21.536 hours/ns, 12.899 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.209 | 77.209 | 77.209 | 0.0 | 99.59 Neigh | 0.035606 | 0.035606 | 0.035606 | 0.0 | 0.05 Comm | 0.052735 | 0.052735 | 0.052735 | 0.0 | 0.07 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.21076 | 0.21076 | 0.21076 | 0.0 | 0.27 Other | | 0.01999 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832.00 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218416.0 ave 218416 max 218416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218416 Ave neighs/atom = 54.604000 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.157928747293, Press = 0.538462532772733 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7801.7058 -7801.7058 -7976.5595 -7976.5595 338.2664 338.2664 125019.16 125019.16 -424.50242 -424.50242 23000 -7803.6249 -7803.6249 -7976.3396 -7976.3396 334.12833 334.12833 124930.16 124930.16 -52.519309 -52.519309 Loop time of 79.6443 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.123 hours/ns, 12.556 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.275 | 79.275 | 79.275 | 0.0 | 99.54 Neigh | 0.053277 | 0.053277 | 0.053277 | 0.0 | 0.07 Comm | 0.052761 | 0.052761 | 0.052761 | 0.0 | 0.07 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.22582 | 0.22582 | 0.22582 | 0.0 | 0.28 Other | | 0.03755 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836.00 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218376.0 ave 218376 max 218376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218376 Ave neighs/atom = 54.594000 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.119000418701, Press = 0.451482811392901 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7803.6249 -7803.6249 -7976.3396 -7976.3396 334.12833 334.12833 124930.16 124930.16 -52.519309 -52.519309 24000 -7802.5482 -7802.5482 -7974.0607 -7974.0607 331.8026 331.8026 125020.39 125020.39 -271.19195 -271.19195 Loop time of 77.9047 on 1 procs for 1000 steps with 4000 atoms Performance: 1.109 ns/day, 21.640 hours/ns, 12.836 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.566 | 77.566 | 77.566 | 0.0 | 99.56 Neigh | 0.057541 | 0.057541 | 0.057541 | 0.0 | 0.07 Comm | 0.032644 | 0.032644 | 0.032644 | 0.0 | 0.04 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.23159 | 0.23159 | 0.23159 | 0.0 | 0.30 Other | | 0.01742 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728.00 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218566.0 ave 218566 max 218566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218566 Ave neighs/atom = 54.641500 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.117548892482, Press = 0.238844720297088 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7802.5482 -7802.5482 -7974.0607 -7974.0607 331.8026 331.8026 125020.39 125020.39 -271.19195 -271.19195 25000 -7806.2561 -7806.2561 -7979.7824 -7979.7824 335.69843 335.69843 124705.77 124705.77 534.68052 534.68052 Loop time of 82.2507 on 1 procs for 1000 steps with 4000 atoms Performance: 1.050 ns/day, 22.847 hours/ns, 12.158 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.8 | 81.8 | 81.8 | 0.0 | 99.45 Neigh | 0.052939 | 0.052939 | 0.052939 | 0.0 | 0.06 Comm | 0.06842 | 0.06842 | 0.06842 | 0.0 | 0.08 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.28212 | 0.28212 | 0.28212 | 0.0 | 0.34 Other | | 0.04753 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807.00 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218438.0 ave 218438 max 218438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218438 Ave neighs/atom = 54.609500 Neighbor list builds = 4 Dangerous builds = 0 124883.708881401 LAMMPS calculation completed