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 = 5.4305457 5.4305457 5.4305457 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.305457 54.305457 54.305457) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 160151.280490546 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.677 | 4.677 | 4.677 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36509.899 -36509.899 -36854.36 -36854.36 333.15 333.15 160151.28 160151.28 2297.3495 2297.3495 1000 -36116.69 -36116.69 -36460.865 -36460.865 332.87291 332.87291 158396.92 158396.92 214.4868 214.4868 Loop time of 59.7386 on 1 procs for 1000 steps with 8000 atoms Performance: 1.446 ns/day, 16.594 hours/ns, 16.740 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.405 | 59.405 | 59.405 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038834 | 0.038834 | 0.038834 | 0.0 | 0.07 Output | 5e-05 | 5e-05 | 5e-05 | 0.0 | 0.00 Modify | 0.2675 | 0.2675 | 0.2675 | 0.0 | 0.45 Other | | 0.02688 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36116.69 -36116.69 -36460.865 -36460.865 332.87291 332.87291 158396.92 158396.92 214.4868 214.4868 2000 -36154.409 -36154.409 -36494.263 -36494.263 328.69438 328.69438 158520.25 158520.25 407.17252 407.17252 Loop time of 58.846 on 1 procs for 1000 steps with 8000 atoms Performance: 1.468 ns/day, 16.346 hours/ns, 16.994 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.518 | 58.518 | 58.518 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037936 | 0.037936 | 0.037936 | 0.0 | 0.06 Output | 5.74e-05 | 5.74e-05 | 5.74e-05 | 0.0 | 0.00 Modify | 0.26385 | 0.26385 | 0.26385 | 0.0 | 0.45 Other | | 0.02637 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 390912.0 ave 390912 max 390912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390912 Ave neighs/atom = 48.864000 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36154.409 -36154.409 -36494.263 -36494.263 328.69438 328.69438 158520.25 158520.25 407.17252 407.17252 3000 -36128.334 -36128.334 -36477.266 -36477.266 337.4745 337.4745 158366.17 158366.17 230.80921 230.80921 Loop time of 58.9809 on 1 procs for 1000 steps with 8000 atoms Performance: 1.465 ns/day, 16.384 hours/ns, 16.955 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.653 | 58.653 | 58.653 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037906 | 0.037906 | 0.037906 | 0.0 | 0.06 Output | 4.84e-05 | 4.84e-05 | 4.84e-05 | 0.0 | 0.00 Modify | 0.26372 | 0.26372 | 0.26372 | 0.0 | 0.45 Other | | 0.02633 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 388140.0 ave 388140 max 388140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388140 Ave neighs/atom = 48.517500 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36128.334 -36128.334 -36477.266 -36477.266 337.4745 337.4745 158366.17 158366.17 230.80921 230.80921 4000 -36150.224 -36150.224 -36488.52 -36488.52 327.18736 327.18736 158532.74 158532.74 -46.137569 -46.137569 Loop time of 58.4092 on 1 procs for 1000 steps with 8000 atoms Performance: 1.479 ns/day, 16.225 hours/ns, 17.121 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.083 | 58.083 | 58.083 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037628 | 0.037628 | 0.037628 | 0.0 | 0.06 Output | 4.78e-05 | 4.78e-05 | 4.78e-05 | 0.0 | 0.00 Modify | 0.26239 | 0.26239 | 0.26239 | 0.0 | 0.45 Other | | 0.02616 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 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: 391102.0 ave 391102 max 391102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391102 Ave neighs/atom = 48.887750 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36150.224 -36150.224 -36488.52 -36488.52 327.18736 327.18736 158532.74 158532.74 -46.137569 -46.137569 5000 -36130.67 -36130.67 -36477.46 -36477.46 335.40258 335.40258 158328.01 158328.01 645.84298 645.84298 Loop time of 58.2541 on 1 procs for 1000 steps with 8000 atoms Performance: 1.483 ns/day, 16.182 hours/ns, 17.166 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.927 | 57.927 | 57.927 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037865 | 0.037865 | 0.037865 | 0.0 | 0.06 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.26294 | 0.26294 | 0.26294 | 0.0 | 0.45 Other | | 0.02617 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6729.00 ave 6729 max 6729 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: 389076.0 ave 389076 max 389076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389076 Ave neighs/atom = 48.634500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 335.453379643692, Press = 34.1134955933266 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36130.67 -36130.67 -36477.46 -36477.46 335.40258 335.40258 158328.01 158328.01 645.84298 645.84298 6000 -36148.109 -36148.109 -36485.973 -36485.973 326.76984 326.76984 158430.17 158430.17 191.22865 191.22865 Loop time of 58.9803 on 1 procs for 1000 steps with 8000 atoms Performance: 1.465 ns/day, 16.383 hours/ns, 16.955 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.646 | 58.646 | 58.646 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037848 | 0.037848 | 0.037848 | 0.0 | 0.06 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.26976 | 0.26976 | 0.26976 | 0.0 | 0.46 Other | | 0.02627 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 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: 390598.0 ave 390598 max 390598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390598 Ave neighs/atom = 48.824750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.531502100238, Press = -29.1257771079985 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36148.109 -36148.109 -36485.973 -36485.973 326.76984 326.76984 158430.17 158430.17 191.22865 191.22865 7000 -36132.554 -36132.554 -36482.052 -36482.052 338.02153 338.02153 158464.38 158464.38 263.33027 263.33027 Loop time of 58.806 on 1 procs for 1000 steps with 8000 atoms Performance: 1.469 ns/day, 16.335 hours/ns, 17.005 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.472 | 58.472 | 58.472 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037979 | 0.037979 | 0.037979 | 0.0 | 0.06 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.26972 | 0.26972 | 0.26972 | 0.0 | 0.46 Other | | 0.02636 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 390002.0 ave 390002 max 390002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390002 Ave neighs/atom = 48.750250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.262596877784, Press = -9.87830219989637 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36132.554 -36132.554 -36482.052 -36482.052 338.02153 338.02153 158464.38 158464.38 263.33027 263.33027 8000 -36145.837 -36145.837 -36485.574 -36485.574 328.58133 328.58133 158503.67 158503.67 -335.31889 -335.31889 Loop time of 60.2244 on 1 procs for 1000 steps with 8000 atoms Performance: 1.435 ns/day, 16.729 hours/ns, 16.605 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.886 | 59.886 | 59.886 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03842 | 0.03842 | 0.03842 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.2732 | 0.2732 | 0.2732 | 0.0 | 0.45 Other | | 0.02677 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 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: 389678.0 ave 389678 max 389678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389678 Ave neighs/atom = 48.709750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.274374440221, Press = -10.6896024110947 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36145.837 -36145.837 -36485.574 -36485.574 328.58133 328.58133 158503.67 158503.67 -335.31889 -335.31889 9000 -36134.024 -36134.024 -36481.121 -36481.121 335.69893 335.69893 158583.93 158583.93 -473.37746 -473.37746 Loop time of 58.7293 on 1 procs for 1000 steps with 8000 atoms Performance: 1.471 ns/day, 16.314 hours/ns, 17.027 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.396 | 58.396 | 58.396 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037978 | 0.037978 | 0.037978 | 0.0 | 0.06 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.2694 | 0.2694 | 0.2694 | 0.0 | 0.46 Other | | 0.02613 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 5 max 6725 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: 385290.0 ave 385290 max 385290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385290 Ave neighs/atom = 48.161250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.282894840153, Press = -4.94416551451987 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36226.269 -36226.269 -36529.643 -36529.643 293.41198 293.41198 158734.23 158734.23 -325.68781 -325.68781 10000 -36229.112 -36229.112 -36531.183 -36531.183 292.15181 292.15181 158627.39 158627.39 202.92379 202.92379 Loop time of 60.2848 on 1 procs for 1000 steps with 8000 atoms Performance: 1.433 ns/day, 16.746 hours/ns, 16.588 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.945 | 59.945 | 59.945 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038527 | 0.038527 | 0.038527 | 0.0 | 0.06 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.27453 | 0.27453 | 0.27453 | 0.0 | 0.46 Other | | 0.02714 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 385834.0 ave 385834 max 385834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385834 Ave neighs/atom = 48.229250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.158015155527, Press = -1.81140440527753 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36229.112 -36229.112 -36531.183 -36531.183 292.15181 292.15181 158627.39 158627.39 202.92379 202.92379 11000 -36227.173 -36227.173 -36529.172 -36529.172 292.08234 292.08234 158666.17 158666.17 -32.984662 -32.984662 Loop time of 59.6886 on 1 procs for 1000 steps with 8000 atoms Performance: 1.448 ns/day, 16.580 hours/ns, 16.754 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.35 | 59.35 | 59.35 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038409 | 0.038409 | 0.038409 | 0.0 | 0.06 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.2736 | 0.2736 | 0.2736 | 0.0 | 0.46 Other | | 0.02698 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727.00 ave 6727 max 6727 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: 386050.0 ave 386050 max 386050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386050 Ave neighs/atom = 48.256250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.264285992526, Press = 0.853835636737374 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36227.173 -36227.173 -36529.172 -36529.172 292.08234 292.08234 158666.17 158666.17 -32.984662 -32.984662 12000 -36230.694 -36230.694 -36537.773 -36537.773 296.99457 296.99457 158774.75 158774.75 -353.09101 -353.09101 Loop time of 59.2363 on 1 procs for 1000 steps with 8000 atoms Performance: 1.459 ns/day, 16.455 hours/ns, 16.882 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.899 | 58.899 | 58.899 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038136 | 0.038136 | 0.038136 | 0.0 | 0.06 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.27273 | 0.27273 | 0.27273 | 0.0 | 0.46 Other | | 0.02675 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 386112.0 ave 386112 max 386112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386112 Ave neighs/atom = 48.264000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.225104478376, Press = 1.65979977196995 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36230.694 -36230.694 -36537.773 -36537.773 296.99457 296.99457 158774.75 158774.75 -353.09101 -353.09101 13000 -36223.857 -36223.857 -36526.867 -36526.867 293.05976 293.05976 158749.58 158749.58 -395.41922 -395.41922 Loop time of 58.2591 on 1 procs for 1000 steps with 8000 atoms Performance: 1.483 ns/day, 16.183 hours/ns, 17.165 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.926 | 57.926 | 57.926 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037931 | 0.037931 | 0.037931 | 0.0 | 0.07 Output | 4.93e-05 | 4.93e-05 | 4.93e-05 | 0.0 | 0.00 Modify | 0.26891 | 0.26891 | 0.26891 | 0.0 | 0.46 Other | | 0.02657 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 384984.0 ave 384984 max 384984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384984 Ave neighs/atom = 48.123000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.228879704274, Press = -0.233754574445358 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36223.857 -36223.857 -36526.867 -36526.867 293.05976 293.05976 158749.58 158749.58 -395.41922 -395.41922 14000 -36239.542 -36239.542 -36537.599 -36537.599 288.27012 288.27012 158720.78 158720.78 -105.98902 -105.98902 Loop time of 58.8026 on 1 procs for 1000 steps with 8000 atoms Performance: 1.469 ns/day, 16.334 hours/ns, 17.006 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.466 | 58.466 | 58.466 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0382 | 0.0382 | 0.0382 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.27138 | 0.27138 | 0.27138 | 0.0 | 0.46 Other | | 0.02684 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 386032.0 ave 386032 max 386032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386032 Ave neighs/atom = 48.254000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.103244819083, Press = -2.42295008398866 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36239.542 -36239.542 -36537.599 -36537.599 288.27012 288.27012 158720.78 158720.78 -105.98902 -105.98902 15000 -36226.683 -36226.683 -36532.891 -36532.891 296.15253 296.15253 158666.02 158666.02 111.06455 111.06455 Loop time of 58.1668 on 1 procs for 1000 steps with 8000 atoms Performance: 1.485 ns/day, 16.157 hours/ns, 17.192 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.834 | 57.834 | 57.834 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037661 | 0.037661 | 0.037661 | 0.0 | 0.06 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.26884 | 0.26884 | 0.26884 | 0.0 | 0.46 Other | | 0.02637 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 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: 385326.0 ave 385326 max 385326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385326 Ave neighs/atom = 48.165750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.02781404771, Press = -1.52198418751564 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36226.683 -36226.683 -36532.891 -36532.891 296.15253 296.15253 158666.02 158666.02 111.06455 111.06455 16000 -36235.988 -36235.988 -36531.876 -36531.876 286.17163 286.17163 158611.66 158611.66 276.20504 276.20504 Loop time of 58.034 on 1 procs for 1000 steps with 8000 atoms Performance: 1.489 ns/day, 16.121 hours/ns, 17.231 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.701 | 57.701 | 57.701 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037927 | 0.037927 | 0.037927 | 0.0 | 0.07 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.26827 | 0.26827 | 0.26827 | 0.0 | 0.46 Other | | 0.0265 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 385772.0 ave 385772 max 385772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385772 Ave neighs/atom = 48.221500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.9847624106, Press = 0.642867965866864 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36235.988 -36235.988 -36531.876 -36531.876 286.17163 286.17163 158611.66 158611.66 276.20504 276.20504 17000 -36228.188 -36228.188 -36532.681 -36532.681 294.49417 294.49417 158806.67 158806.67 -627.45871 -627.45871 Loop time of 59.7542 on 1 procs for 1000 steps with 8000 atoms Performance: 1.446 ns/day, 16.598 hours/ns, 16.735 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.415 | 59.415 | 59.415 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038285 | 0.038285 | 0.038285 | 0.0 | 0.06 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.27384 | 0.27384 | 0.27384 | 0.0 | 0.46 Other | | 0.02718 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 386118.0 ave 386118 max 386118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386118 Ave neighs/atom = 48.264750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.870142444005, Press = 0.166610849316946 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36228.188 -36228.188 -36532.681 -36532.681 294.49417 294.49417 158806.67 158806.67 -627.45871 -627.45871 18000 -36233.674 -36233.674 -36535.875 -36535.875 292.27791 292.27791 158715.03 158715.03 -24.025114 -24.025114 Loop time of 58.4176 on 1 procs for 1000 steps with 8000 atoms Performance: 1.479 ns/day, 16.227 hours/ns, 17.118 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.083 | 58.083 | 58.083 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038058 | 0.038058 | 0.038058 | 0.0 | 0.07 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.27004 | 0.27004 | 0.27004 | 0.0 | 0.46 Other | | 0.02666 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 385410.0 ave 385410 max 385410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385410 Ave neighs/atom = 48.176250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.873937793554, Press = -0.153111564712884 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36233.674 -36233.674 -36535.875 -36535.875 292.27791 292.27791 158715.03 158715.03 -24.025114 -24.025114 19000 -36227.544 -36227.544 -36531.697 -36531.697 294.16503 294.16503 158629.19 158629.19 476.71549 476.71549 Loop time of 58.7407 on 1 procs for 1000 steps with 8000 atoms Performance: 1.471 ns/day, 16.317 hours/ns, 17.024 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.405 | 58.405 | 58.405 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038014 | 0.038014 | 0.038014 | 0.0 | 0.06 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.27082 | 0.27082 | 0.27082 | 0.0 | 0.46 Other | | 0.02661 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 385348.0 ave 385348 max 385348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385348 Ave neighs/atom = 48.168500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.869505668553, Press = -0.817260635335561 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36227.544 -36227.544 -36531.697 -36531.697 294.16503 294.16503 158629.19 158629.19 476.71549 476.71549 20000 -36232.772 -36232.772 -36533.093 -36533.093 290.4597 290.4597 158730.55 158730.55 -101.0028 -101.0028 Loop time of 58.4611 on 1 procs for 1000 steps with 8000 atoms Performance: 1.478 ns/day, 16.239 hours/ns, 17.105 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.127 | 58.127 | 58.127 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037994 | 0.037994 | 0.037994 | 0.0 | 0.06 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.2695 | 0.2695 | 0.2695 | 0.0 | 0.46 Other | | 0.02649 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 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: 385750.0 ave 385750 max 385750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385750 Ave neighs/atom = 48.218750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.805582799218, Press = 1.20137022963255 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36232.772 -36232.772 -36533.093 -36533.093 290.4597 290.4597 158730.55 158730.55 -101.0028 -101.0028 21000 -36223.658 -36223.658 -36530.138 -36530.138 296.41607 296.41607 158681.54 158681.54 -5.3345946 -5.3345946 Loop time of 58.3412 on 1 procs for 1000 steps with 8000 atoms Performance: 1.481 ns/day, 16.206 hours/ns, 17.141 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.006 | 58.006 | 58.006 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038178 | 0.038178 | 0.038178 | 0.0 | 0.07 Output | 6.54e-05 | 6.54e-05 | 6.54e-05 | 0.0 | 0.00 Modify | 0.26989 | 0.26989 | 0.26989 | 0.0 | 0.46 Other | | 0.02679 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 385158.0 ave 385158 max 385158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385158 Ave neighs/atom = 48.144750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.791324084307, Press = -0.399326985312626 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36223.658 -36223.658 -36530.138 -36530.138 296.41607 296.41607 158681.54 158681.54 -5.3345946 -5.3345946 22000 -36227.865 -36227.865 -36532.787 -36532.787 294.90918 294.90918 158641.4 158641.4 200.66375 200.66375 Loop time of 57.4396 on 1 procs for 1000 steps with 8000 atoms Performance: 1.504 ns/day, 15.955 hours/ns, 17.410 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.107 | 57.107 | 57.107 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037885 | 0.037885 | 0.037885 | 0.0 | 0.07 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.26791 | 0.26791 | 0.26791 | 0.0 | 0.47 Other | | 0.02633 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6730.00 ave 6730 max 6730 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: 385906.0 ave 385906 max 385906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385906 Ave neighs/atom = 48.238250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.815148993254, Press = -0.940939323695067 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36227.865 -36227.865 -36532.787 -36532.787 294.90918 294.90918 158641.4 158641.4 200.66375 200.66375 23000 -36235.54 -36235.54 -36535.595 -36535.595 290.20154 290.20154 158557.67 158557.67 648.08248 648.08248 Loop time of 57.4001 on 1 procs for 1000 steps with 8000 atoms Performance: 1.505 ns/day, 15.944 hours/ns, 17.422 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.069 | 57.069 | 57.069 | 0.0 | 99.42 Neigh | 0 | 0 | 0.0 | 0.00 Comm | 0.036934 | 0.036934 | 0.036934 | 0.0 | 0.07 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.26347 | 0.26347 | 0.26347 | 0.0 | 0.47 Other | | 0.02546 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 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: 389942.0 ave 389942 max 389942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389942 Ave neighs/atom = 48.742750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.158889904149, Press = -1.59479224531324 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36143.236 -36143.236 -36485.949 -36485.949 331.45885 331.45885 158612.57 158612.57 -480.33171 -480.33171 24000 -36138.419 -36138.419 -36488.469 -36488.469 338.55576 338.55576 158614.8 158614.8 -429.68279 -429.68279 Loop time of 55.1443 on 1 procs for 1000 steps with 8000 atoms Performance: 1.567 ns/day, 15.318 hours/ns, 18.134 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.824 | 54.824 | 54.824 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036478 | 0.036478 | 0.036478 | 0.0 | 0.07 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.25894 | 0.25894 | 0.25894 | 0.0 | 0.47 Other | | 0.02493 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 388794.0 ave 388794 max 388794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388794 Ave neighs/atom = 48.599250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.067824369608, Press = 0.87600493679841 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36138.419 -36138.419 -36488.469 -36488.469 338.55576 338.55576 158614.8 158614.8 -429.68279 -429.68279 25000 -36148.587 -36148.587 -36486.878 -36486.878 327.1825 327.1825 158594.16 158594.16 -475.28513 -475.28513 Loop time of 56.2722 on 1 procs for 1000 steps with 8000 atoms Performance: 1.535 ns/day, 15.631 hours/ns, 17.771 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.948 | 55.948 | 55.948 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036703 | 0.036703 | 0.036703 | 0.0 | 0.07 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.2621 | 0.2621 | 0.2621 | 0.0 | 0.47 Other | | 0.02536 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6729.00 ave 6729 max 6729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min HistograHistogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386170.0 ave 386170 max 386170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386170 Ave neighs/atom = 48.271250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.793254622662, Press = -0.1596472873082 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36230.359 -36230.359 -36535.89 -36535.89 295.49901 295.49901 158794.04 158794.04 -557.51417 -557.51417 26000 -36225.945 -36225.945 -36529.035 -36529.035 293.13734 293.13734 158829.74 158829.74 -552.95403 -552.95403 Loop time of 56.3709 on 1 procs for 1000 steps with 8000 atoms Performance: 1.533 ns/day, 15.659 hours/ns, 17.740 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.045 | 56.045 | 56.045 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03702 | 0.03702 | 0.03702 | 0.0 | 0.07 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.26279 | 0.26279 | 0.26279 | 0.0 | 0.47 Other | | 0.02568 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 385282.0 ave 385282 max 385282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385282 Ave neighs/atom = 48.160250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.837535454798, Press = -1.96704052184682 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36225.945 -36225.945 -36529.035 -36529.035 293.13734 293.13734 158829.74 158829.74 -552.95403 -552.95403 27000 -36229.42 -36229.42 -36533.009 -36533.009 293.61947 293.61947 158471.12 158471.12 981.55769 981.55769 Loop time of 53.7957 on 1 procs for 1000 steps with 8000 atoms Performance: 1.606 ns/day, 14.943 hours/ns, 18.589 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.479 | 53.479 | 53.479 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035773 | 0.035773 | 0.035773 | 0.0 | 0.07 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.25621 | 0.25621 | 0.25621 | 0.0 | 0.48 Other | | 0.02463 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 384694.0 ave 384694 max 384694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384694 Ave neighs/atom = 48.086750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.844982268766, Press = 0.295944753775084 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36229.42 -36229.42 -36533.009 -36533.009 293.61947 293.61947 158471.12 158471.12 981.55769 981.55769 28000 -36224.397 -36224.397 -36525.834 -36525.834 291.53897 291.53897 158786.02 158786.02 -501.17042 -501.17042 Loop time of 53.5813 on 1 procs for 1000 steps with 8000 atoms Performance: 1.613 ns/day, 14.884 hours/ns, 18.663 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.266 | 53.266 | 53.266 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035811 | 0.035811 | 0.035811 | 0.0 | 0.07 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.25536 | 0.25536 | 0.25536 | 0.0 | 0.48 Other | | 0.02454 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 386826.0 ave 386826 max 386826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386826 Ave neighs/atom = 48.353250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.862312529445, Press = 0.252116886982331 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36224.397 -36224.397 -36525.834 -36525.834 291.53897 291.53897 158786.02 158786.02 -501.17042 -501.17042 29000 -36227.029 -36227.029 -36536.346 -36536.346 299.16016 299.16016 158619.67 158619.67 434.17721 434.17721 Loop time of 53.4712 on 1 procs for 1000 steps with 8000 atoms Performance: 1.616 ns/day, 14.853 hours/ns, 18.702 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.155 | 53.155 | 53.155 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035811 | 0.035811 | 0.035811 | 0.0 | 0.07 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.25531 | 0.25531 | 0.25531 | 0.0 | 0.48 Other | | 0.02474 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 385658.0 ave 385658 max 385658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385658 Ave neighs/atom = 48.207250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.818005543142, Press = -0.93233070539523 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36227.029 -36227.029 -36536.346 -36536.346 299.16016 299.16016 158619.67 158619.67 434.17721 434.17721 30000 -36231.645 -36231.645 -36532.612 -36532.612 291.08441 291.08441 158600.12 158600.12 391.79234 391.79234 Loop time of 54.5148 on 1 procs for 1000 steps with 8000 atoms Performance: 1.585 ns/day, 15.143 hours/ns, 18.344 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.195 | 54.195 | 54.195 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03601 | 0.03601 | 0.03601 | 0.0 | 0.07 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.25826 | 0.25826 | 0.25826 | 0.0 | 0.47 Other | | 0.02531 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 385692.0 ave 385692 max 385692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385692 Ave neighs/atom = 48.211500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.830800598507, Press = -0.166605868145464 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36231.645 -36231.645 -36532.612 -36532.612 291.08441 291.08441 158600.12 158600.12 391.79234 391.79234 31000 -36231.126 -36231.126 -36531.466 -36531.466 290.47724 290.47724 158636.14 158636.14 83.160072 83.160072 Loop time of 54.4834 on 1 procs for 1000 steps with 8000 atoms Performance: 1.586 ns/day, 15.134 hours/ns, 18.354 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.164 | 54.164 | 54.164 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03596 | 0.03596 | 0.03596 | 0.0 | 0.07 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.25797 | 0.25797 | 0.25797 | 0.0 | 0.47 Other | | 0.02496 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727.00 ave 6727 max 6727 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: 386430.0 ave 386430 max 386430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386430 Ave neighs/atom = 48.303750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.872700011276, Press = 0.0104049395460606 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36231.126 -36231.126 -36531.466 -36531.466 290.47724 290.47724 158636.14 158636.14 83.160072 83.160072 32000 -36225.739 -36225.739 -36528.447 -36528.447 292.76825 292.76825 158655.15 158655.15 -63.995033 -63.995033 Loop time of 53.9793 on 1 procs for 1000 steps with 8000 atoms Performance: 1.601 ns/day, 14.994 hours/ns, 18.526 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.663 | 53.663 | 53.663 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035782 | 0.035782 | 0.035782 | 0.0 | 0.07 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.25599 | 0.25599 | 0.25599 | 0.0 | 0.47 Other | | 0.02454 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 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: 386118.0 ave 386118 max 386118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386118 Ave neighs/atom = 48.264750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.881749744427, Press = -0.0594524046695551 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36225.739 -36225.739 -36528.447 -36528.447 292.76825 292.76825 158655.15 158655.15 -63.995033 -63.995033 33000 -36232.649 -36232.649 -36530.497 -36530.497 288.06727 288.06727 158683.91 158683.91 -33.441482 -33.441482 Loop time of 51.8648 on 1 procs for 1000 steps with 8000 atoms Performance: 1.666 ns/day, 14.407 hours/ns, 19.281 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.557 | 51.557 | 51.557 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034859 | 0.034859 | 0.034859 | 0.0 | 0.07 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.25003 | 0.25003 | 0.25003 | 0.0 | 0.48 Other | | 0.02323 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 386406.0 ave 386406 max 386406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386406 Ave neighs/atom = 48.300750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.903610424707, Press = -0.0411997699280849 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36232.649 -36232.649 -36530.497 -36530.497 288.06727 288.06727 158683.91 158683.91 -33.441482 -33.441482 34000 -36226.204 -36226.204 -36529.916 -36529.916 293.73889 293.73889 158680.53 158680.53 -131.55459 -131.55459 Loop time of 51.9497 on 1 procs for 1000 steps with 8000 atoms Performance: 1.663 ns/day, 14.430 hours/ns, 19.249 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.641 | 51.641 | 51.641 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035106 | 0.035106 | 0.035106 | 0.0 | 0.07 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.25058 | 0.25058 | 0.25058 | 0.0 | 0.48 Other | | 0.02339 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 386110.0 ave 386110 max 386110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386110 Ave neighs/atom = 48.263750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.904006211165, Press = 0.263823716178341 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36226.204 -36226.204 -36529.916 -36529.916 293.73889 293.73889 158680.53 158680.53 -131.55459 -131.55459 35000 -36234.052 -36234.052 -36532.436 -36532.436 288.58604 288.58604 158778.27 158778.27 -138.93276 -138.93276 Loop time of 51.8782 on 1 procs for 1000 steps with 8000 atoms Performance: 1.665 ns/day, 14.411 hours/ns, 19.276 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.569 | 51.569 | 51.569 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034988 | 0.034988 | 0.034988 | 0.0 | 0.07 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.25054 | 0.25054 | 0.25054 | 0.0 | 0.48 Other | | 0.02322 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6734.00 ave 6734 max 6734 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: 386120.0 ave 386120 max 386120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386120 Ave neighs/atom = 48.265000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.870545036487, Press = -0.18635334865655 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36234.052 -36234.052 -36532.436 -36532.436 288.58604 288.58604 158778.27 158778.27 -138.93276 -138.93276 36000 -36227.136 -36227.136 -36532.846 -36532.846 295.67225 295.67225 158661.45 158661.45 191.22447 191.22447 Loop time of 51.9582 on 1 procs for 1000 steps with 8000 atoms Performance: 1.663 ns/day, 14.433 hours/ns, 19.246 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.65 | 51.65 | 51.65 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034935 | 0.034935 | 0.034935 | 0.0 | 0.07 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.25052 | 0.25052 | 0.25052 | 0.0 | 0.48 Other | | 0.02313 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 384702.0 ave 384702 max 384702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384702 Ave neighs/atom = 48.087750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.884587491465, Press = 0.242576153196652 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36227.136 -36227.136 -36532.846 -36532.846 295.67225 295.67225 158661.45 158661.45 191.22447 191.22447 37000 -36230.641 -36230.641 -36527.484 -36527.484 287.09479 287.09479 158676.24 158676.24 -56.638392 -56.638392 Loop time of 51.2613 on 1 procs for 1000 steps with 8000 atoms Performance: 1.685 ns/day, 14.239 hours/ns, 19.508 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.955 | 50.955 | 50.955 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034867 | 0.034867 | 0.034867 | 0.0 | 0.07 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.24903 | 0.24903 | 0.24903 | 0.0 | 0.49 Other | | 0.02248 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 385420.0 ave 385420 max 385420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385420 Ave neighs/atom = 48.177500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.879337162373, Press = 0.255210138360011 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36230.641 -36230.641 -36527.484 -36527.484 287.09479 287.09479 158676.24 158676.24 -56.638392 -56.638392 38000 -36230.445 -36230.445 -36531.242 -36531.242 290.91979 290.91979 158706.04 158706.04 -32.32814 -32.32814 Loop time of 51.1955 on 1 procs for 1000 steps with 8000 atoms Performance: 1.688 ns/day, 14.221 hours/ns, 19.533 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.891 | 50.891 | 50.891 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034574 | 0.034574 | 0.034574 | 0.0 | 0.07 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.24817 | 0.24817 | 0.24817 | 0.0 | 0.48 Other | | 0.0222 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726.00 ave 6726 max 6726 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: 385688.0 ave 385688 max 385688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385688 Ave neighs/atom = 48.211000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905264506421, Press = -0.0521762170265336 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36230.445 -36230.445 -36531.242 -36531.242 290.91979 290.91979 158706.04 158706.04 -32.32814 -32.32814 39000 -36225.728 -36225.728 -36529.375 -36529.375 293.67611 293.67611 158762.03 158762.03 -297.27488 -297.27488 Loop time of 51.1431 on 1 procs for 1000 steps with 8000 atoms Performance: 1.689 ns/day, 14.206 hours/ns, 19.553 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.838 | 50.838 | 50.838 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034746 | 0.034746 | 0.034746 | 0.0 | 0.07 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.24849 | 0.24849 | 0.24849 | 0.0 | 0.49 Other | | 0.02233 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 385328.0 ave 385328 max 385328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385328 Ave neighs/atom = 48.166000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.912610699658, Press = -0.045721086793439 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36225.728 -36225.728 -36529.375 -36529.375 293.67611 293.67611 158762.03 158762.03 -297.27488 -297.27488 40000 -36232.245 -36232.245 -36535.108 -36535.108 292.91752 292.91752 158757.93 158757.93 14.904707 14.904707 Loop time of 51.1842 on 1 procs for 1000 steps with 8000 atoms Performance: 1.688 ns/day, 14.218 hours/ns, 19.537 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.879 | 50.879 | 50.879 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034619 | 0.034619 | 0.034619 | 0.0 | 0.07 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.24797 | 0.24797 | 0.24797 | 0.0 | 0.48 Other | | 0.02222 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 385262.0 ave 385262 max 385262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385262 Ave neighs/atom = 48.157750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.914961228392, Press = 0.589335386408876 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36232.245 -36232.245 -36535.108 -36535.108 292.91752 292.91752 158757.93 158757.93 14.904707 14.904707 41000 -36224.714 -36224.714 -36532.809 -36532.809 297.9778 297.9778 158716.17 158716.17 159.72586 159.72586 Loop time of 51.1303 on 1 procs for 1000 steps with 8000 atoms Performance: 1.690 ns/day, 14.203 hours/ns, 19.558 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.826 | 50.826 | 50.826 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034525 | 0.034525 | 0.034525 | 0.0 | 0.07 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.24808 | 0.24808 | 0.24808 | 0.0 | 0.49 Other | | 0.0221 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 384846.0 ave 384846 max 384846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384846 Ave neighs/atom = 48.105750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888318423634, Press = -0.281027200867615 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36224.714 -36224.714 -36532.809 -36532.809 297.9778 297.9778 158716.17 158716.17 159.72586 159.72586 42000 -36230.832 -36230.832 -36533.652 -36533.652 292.87612 292.87612 158781.39 158781.39 -360.09171 -360.09171 Loop time of 51.1565 on 1 procs for 1000 steps with 8000 atoms Performance: 1.689 ns/day, 14.210 hours/ns, 19.548 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.852 | 50.852 | 50.852 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034498 | 0.034498 | 0.034498 | 0.0 | 0.07 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.24797 | 0.24797 | 0.24797 | 0.0 | 0.48 Other | | 0.02205 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727.00 ave 6727 max 6727 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: 384796.0 ave 384796 max 384796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384796 Ave neighs/atom = 48.099500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.896143674518, Press = -0.433225595386999 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -36230.832 -36230.832 -36533.652 -36533.652 292.87612 292.87612 158781.39 158781.39 -360.09171 -360.09171 43000 -36228.309 -36228.309 -36533.866 -36533.866 295.52351 295.52351 158519.52 158519.52 861.64394 861.64394 Loop time of 51.1835 on 1 procs for 1000 steps with 8000 atoms Performance: 1.688 ns/day, 14.218 hours/ns, 19.538 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.879 | 50.879 | 50.879 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03459 | 0.03459 | 0.03459 | 0.0 | 0.07 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.24746 | 0.24746 | 0.24746 | 0.0 | 0.48 Other | | 0.02202 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 384910.0 ave 384910 max 384910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384910 Ave neighs/atom = 48.113750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.934443430361, Press = 0.16182680610672 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -36228.309 -36228.309 -36533.866 -36533.866 295.52351 295.52351 158519.52 158519.52 861.64394 861.64394 44000 -36231.796 -36231.796 -36536.504 -36536.504 294.7024 294.7024 158634.9 158634.9 530.70531 530.70531 Loop time of 51.1775 on 1 procs for 1000 steps with 8000 atoms Performance: 1.688 ns/day, 14.216 hours/ns, 19.540 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.873 | 50.873 | 50.873 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03456 | 0.03456 | 0.03456 | 0.0 | 0.07 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.248 | 0.248 | 0.248 | 0.0 | 0.48 Other | | 0.02219 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727.00 ave 6727 max 6727 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: 386230.0 ave 386230 max 386230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386230 Ave neighs/atom = 48.278750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.957145140817, Press = 0.671448945031984 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -36231.796 -36231.796 -36536.504 -36536.504 294.7024 294.7024 158634.9 158634.9 530.70531 530.70531 45000 -36225.824 -36225.824 -36532.483 -36532.483 296.5894 296.5894 158774.63 158774.63 -287.55531 -287.55531 Loop time of 51.1608 on 1 procs for 1000 steps with 8000 atoms Performance: 1.689 ns/day, 14.211 hours/ns, 19.546 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.856 | 50.856 | 50.856 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034639 | 0.034639 | 0.034639 | 0.0 | 0.07 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.24764 | 0.24764 | 0.24764 | 0.0 | 0.48 Other | | 0.02212 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 385392.0 ave 385392 max 385392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385392 Ave neighs/atom = 48.174000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.953247760877, Press = -0.205011766062849 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -36225.824 -36225.824 -36532.483 -36532.483 296.5894 296.5894 158774.63 158774.63 -287.55531 -287.55531 46000 -36229.914 -36229.914 -36537.531 -36537.531 297.51566 297.51566 158661.83 158661.83 202.23364 202.23364 Loop time of 51.1968 on 1 procs for 1000 steps with 8000 atoms Performance: 1.688 ns/day, 14.221 hours/ns, 19.532 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.892 | 50.892 | 50.892 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034531 | 0.034531 | 0.034531 | 0.0 | 0.07 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.24851 | 0.24851 | 0.24851 | 0.0 | 0.49 Other | | 0.02211 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 384978.0 ave 384978 max 384978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384978 Ave neighs/atom = 48.122250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924770606721, Press = -0.141586522955247 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -36229.914 -36229.914 -36537.531 -36537.531 297.51566 297.51566 158661.83 158661.83 202.23364 202.23364 47000 -36226.906 -36226.906 -36529.024 -36529.024 292.19799 292.19799 158703.12 158703.12 -20.059897 -20.059897 Loop time of 51.1749 on 1 procs for 1000 steps with 8000 atoms Performance: 1.688 ns/day, 14.215 hours/ns, 19.541 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.87 | 50.87 | 50.87 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034598 | 0.034598 | 0.034598 | 0.0 | 0.07 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.24814 | 0.24814 | 0.24814 | 0.0 | 0.48 Other | | 0.0221 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 385500.0 ave 385500 max 385500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385500 Ave neighs/atom = 48.187500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.928006418642, Press = 0.0413324633379868 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -36226.906 -36226.906 -36529.024 -36529.024 292.19799 292.19799 158703.12 158703.12 -20.059897 -20.059897 48000 -36231.586 -36231.586 -36532.837 -36532.837 291.35908 291.35908 158877.29 158877.29 -928.7418 -928.7418 Loop time of 51.145 on 1 procs for 1000 steps with 8000 atoms Performance: 1.689 ns/day, 14.207 hours/ns, 19.552 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.84 | 50.84 | 50.84 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034686 | 0.034686 | 0.034686 | 0.0 | 0.07 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.24831 | 0.24831 | 0.24831 | 0.0 | 0.49 Other | | 0.02213 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 385626.0 ave 385626 max 385626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385626 Ave neighs/atom = 48.203250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.926767978552, Press = -0.205262101731777 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -36231.586 -36231.586 -36532.837 -36532.837 291.35908 291.35908 158877.29 158877.29 -928.7418 -928.7418 49000 -36223.107 -36223.107 -36525.97 -36525.97 292.91793 292.91793 158640.01 158640.01 121.09697 121.09697 Loop time of 51.2526 on 1 procs for 1000 steps with 8000 atoms Performance: 1.686 ns/day, 14.237 hours/ns, 19.511 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.948 | 50.948 | 50.948 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034486 | 0.034486 | 0.034486 | 0.0 | 0.07 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.24823 | 0.24823 | 0.24823 | 0.0 | 0.48 Other | | 0.02214 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 384874.0 ave 384874 max 384874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384874 Ave neighs/atom = 48.109250 Neighbor list builds = 0 Dangerous builds = 0 158692.356476141 LAMMPS calculation completed