LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.42939 5.42939 5.42939 Created orthogonal box = (0 0 0) to (54.2939 54.2939 54.2939) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.000784874 secs Initial system volume: 160049.209725925 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 = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/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) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36650.321 -36650.321 -36994.782 -36994.782 333.15 333.15 160049.21 160049.21 2298.809 2298.809 1000 -36272.851 -36272.851 -36627.618 -36627.618 343.11719 343.11719 161247.3 161247.3 -461.33195 -461.33195 Loop time of 52.9709 on 1 procs for 1000 steps with 8000 atoms Performance: 1.631 ns/day, 14.714 hours/ns, 18.878 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.273 | 52.273 | 52.273 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086217 | 0.086217 | 0.086217 | 0.0 | 0.16 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.53494 | 0.53494 | 0.53494 | 0.0 | 1.01 Other | | 0.07682 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 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) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36272.851 -36272.851 -36627.618 -36627.618 343.11719 343.11719 161247.3 161247.3 -461.33195 -461.33195 2000 -36308.578 -36308.578 -36651.46 -36651.46 331.6234 331.6234 161167.43 161167.43 -279.14585 -279.14585 Loop time of 50.6611 on 1 procs for 1000 steps with 8000 atoms Performance: 1.705 ns/day, 14.073 hours/ns, 19.739 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.084 | 50.084 | 50.084 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065856 | 0.065856 | 0.065856 | 0.0 | 0.13 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.43566 | 0.43566 | 0.43566 | 0.0 | 0.86 Other | | 0.07512 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 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) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36391.597 -36391.597 -36689.668 -36689.668 288.28379 288.28379 160915.93 160915.93 501.737 501.737 3000 -36376.574 -36376.574 -36670.486 -36670.486 284.26049 284.26049 160979.52 160979.52 24.657957 24.657957 Loop time of 51.6993 on 1 procs for 1000 steps with 8000 atoms Performance: 1.671 ns/day, 14.361 hours/ns, 19.343 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.022 | 51.022 | 51.022 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10547 | 0.10547 | 0.10547 | 0.0 | 0.20 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.47472 | 0.47472 | 0.47472 | 0.0 | 0.92 Other | | 0.09695 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 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) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36376.574 -36376.574 -36670.486 -36670.486 284.26049 284.26049 160979.52 160979.52 24.657957 24.657957 4000 -36383.994 -36383.994 -36679.284 -36679.284 285.59398 285.59398 160998.31 160998.31 54.411728 54.411728 Loop time of 59.7213 on 1 procs for 1000 steps with 8000 atoms Performance: 1.447 ns/day, 16.589 hours/ns, 16.744 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.808 | 58.808 | 58.808 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10458 | 0.10458 | 0.10458 | 0.0 | 0.18 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.73335 | 0.73335 | 0.73335 | 0.0 | 1.23 Other | | 0.07581 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 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) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36383.994 -36383.994 -36679.284 -36679.284 285.59398 285.59398 160998.31 160998.31 54.411728 54.411728 5000 -36382.505 -36382.505 -36692.517 -36692.517 299.83172 299.83172 161004.01 161004.01 -52.583222 -52.583222 Loop time of 59.5369 on 1 procs for 1000 steps with 8000 atoms Performance: 1.451 ns/day, 16.538 hours/ns, 16.796 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.802 | 58.802 | 58.802 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064281 | 0.064281 | 0.064281 | 0.0 | 0.11 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.63488 | 0.63488 | 0.63488 | 0.0 | 1.07 Other | | 0.03563 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.473404932837, Press = 218.986888928517 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36382.505 -36382.505 -36692.517 -36692.517 299.83172 299.83172 161004.01 161004.01 -52.583222 -52.583222 6000 -36379.12 -36379.12 -36680.233 -36680.233 291.22578 291.22578 161063.37 161063.37 -295.35461 -295.35461 Loop time of 59.2542 on 1 procs for 1000 steps with 8000 atoms Performance: 1.458 ns/day, 16.460 hours/ns, 16.876 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.455 | 58.455 | 58.455 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044037 | 0.044037 | 0.044037 | 0.0 | 0.07 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.69998 | 0.69998 | 0.69998 | 0.0 | 1.18 Other | | 0.05524 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.733121759395, Press = 17.8500744710532 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36379.12 -36379.12 -36680.233 -36680.233 291.22578 291.22578 161063.37 161063.37 -295.35461 -295.35461 7000 -36385.945 -36385.945 -36684.942 -36684.942 289.17902 289.17902 161158.06 161158.06 -883.73209 -883.73209 Loop time of 59.5275 on 1 procs for 1000 steps with 8000 atoms Performance: 1.451 ns/day, 16.535 hours/ns, 16.799 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.707 | 58.707 | 58.707 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085216 | 0.085216 | 0.085216 | 0.0 | 0.14 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.61937 | 0.61937 | 0.61937 | 0.0 | 1.04 Other | | 0.1158 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.095725216932, Press = 9.87644856322129 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36385.945 -36385.945 -36684.942 -36684.942 289.17902 289.17902 161158.06 161158.06 -883.73209 -883.73209 8000 -36376.871 -36376.871 -36686.848 -36686.848 299.79737 299.79737 161183.92 161183.92 -885.23104 -885.23104 Loop time of 59.0615 on 1 procs for 1000 steps with 8000 atoms Performance: 1.463 ns/day, 16.406 hours/ns, 16.932 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.32 | 58.32 | 58.32 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085391 | 0.085391 | 0.085391 | 0.0 | 0.14 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.54001 | 0.54001 | 0.54001 | 0.0 | 0.91 Other | | 0.1159 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.084109092684, Press = 3.52340796172233 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36376.871 -36376.871 -36686.848 -36686.848 299.79737 299.79737 161183.92 161183.92 -885.23104 -885.23104 9000 -36386.143 -36386.143 -36687.178 -36687.178 291.14933 291.14933 161083.78 161083.78 -575.68338 -575.68338 Loop time of 59.6441 on 1 procs for 1000 steps with 8000 atoms Performance: 1.449 ns/day, 16.568 hours/ns, 16.766 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.892 | 58.892 | 58.892 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064657 | 0.064657 | 0.064657 | 0.0 | 0.11 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.59218 | 0.59218 | 0.59218 | 0.0 | 0.99 Other | | 0.09551 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.090749520147, Press = 0.469213466137242 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36386.143 -36386.143 -36687.178 -36687.178 291.14933 291.14933 161083.78 161083.78 -575.68338 -575.68338 10000 -36378.674 -36378.674 -36681.958 -36681.958 293.32501 293.32501 161092.23 161092.23 -515.73726 -515.73726 Loop time of 58.9392 on 1 procs for 1000 steps with 8000 atoms Performance: 1.466 ns/day, 16.372 hours/ns, 16.967 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.961 | 57.961 | 57.961 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1437 | 0.1437 | 0.1437 | 0.0 | 0.24 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.75974 | 0.75974 | 0.75974 | 0.0 | 1.29 Other | | 0.07497 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.128939460447, Press = -0.499626993130641 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36378.674 -36378.674 -36681.958 -36681.958 293.32501 293.32501 161092.23 161092.23 -515.73726 -515.73726 11000 -36377.056 -36377.056 -36683.703 -36683.703 296.5781 296.5781 161078.08 161078.08 -356.11739 -356.11739 Loop time of 59.8026 on 1 procs for 1000 steps with 8000 atoms Performance: 1.445 ns/day, 16.612 hours/ns, 16.722 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.18 | 59.18 | 59.18 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045081 | 0.045081 | 0.045081 | 0.0 | 0.08 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.54224 | 0.54224 | 0.54224 | 0.0 | 0.91 Other | | 0.03564 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.177793049494, Press = -0.925129078910913 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36377.056 -36377.056 -36683.703 -36683.703 296.5781 296.5781 161078.08 161078.08 -356.11739 -356.11739 12000 -36383.112 -36383.112 -36690.171 -36690.171 296.97561 296.97561 161029.98 161029.98 -191.82369 -191.82369 Loop time of 56.8069 on 1 procs for 1000 steps with 8000 atoms Performance: 1.521 ns/day, 15.780 hours/ns, 17.603 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.951 | 55.951 | 55.951 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063763 | 0.063763 | 0.063763 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.71723 | 0.71723 | 0.71723 | 0.0 | 1.26 Other | 6 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.420400345704, Press = 1.61496232678145 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36299.436 -36299.436 -36648.057 -36648.057 337.17379 337.17379 161090.12 161090.12 268.316 268.316 13000 -36292.299 -36292.299 -36636.994 -36636.994 333.37613 333.37613 161149.48 161149.48 16.537325 16.537325 Loop time of 53.0904 on 1 procs for 1000 steps with 8000 atoms Performance: 1.627 ns/day, 14.747 hours/ns, 18.836 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.217 | 52.217 | 52.217 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12574 | 0.12574 | 0.12574 | 0.0 | 0.24 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.67124 | 0.67124 | 0.67124 | 0.0 | 1.26 Other | | 0.07672 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.495897837972, Press = -0.760132698874999 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36292.299 -36292.299 -36636.994 -36636.994 333.37613 333.37613 161149.48 161149.48 16.537325 16.537325 14000 -36299.256 -36299.256 -36644.248 -36644.248 333.66326 333.66326 161222.07 161222.07 -521.63791 -521.63791 Loop time of 51.1745 on 1 procs for 1000 steps with 8000 atoms Performance: 1.688 ns/day, 14.215 hours/ns, 19.541 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.46 | 50.46 | 50.46 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087102 | 0.087102 | 0.087102 | 0.0 | 0.17 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.57166 | 0.57166 | 0.57166 | 0.0 | 1.12 Other | | 0.05613 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.358625883359, Press = 1.67556586497435 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal PressP_metal 14000 -36336.146 -36336.146 -36660.709 -36660.709 313.9055 313.9055 160946.02 160946.02 840.35592 840.35592 15000 -36340.071 -36340.071 -36662.744 -36662.744 312.07715 312.07715 161126.7 161126.7 -362.9486 -362.9486 Loop time of 49.4817 on 1 procs for 1000 steps with 8000 atoms Performance: 1.746 ns/day, 13.745 hours/ns, 20.209 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.838 | 48.838 | 48.838 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046329 | 0.046329 | 0.046329 | 0.0 | 0.09 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.50168 | 0.50168 | 0.50168 | 0.0 | 1.01 Other | | 0.09554 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.31028398376, Press = -1.11159196625278 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36340.071 -36340.071 -36662.744 -36662.744 312.07715 312.07715 161126.7 161126.7 -362.9486 -362.9486 16000 -36333.441 -36333.441 -36662.265 -36662.265 318.02718 318.02718 161206.62 161206.62 -808.45091 -808.45091 Loop time of 53.4103 on 1 procs for 1000 steps with 8000 atoms Performance: 1.618 ns/day, 14.836 hours/ns, 18.723 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.725 | 52.725 | 52.725 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066751 | 0.066751 | 0.066751 | 0.0 | 0.12 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.54169 | 0.54169 | 0.54169 | 0.0 | 1.01 Other | | 0.07632 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.357257908955, Press = 0.114140693205584 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36333.441 -36333.441 -36662.265 -36662.265 318.02718 318.02718 161206.62 161206.62 -808.45091 -808.45091 17000 -36343.3 -36343.3 -36662.776 -36662.776 308.98588 308.98588 161164.22 161164.22 -686.89509 -686.89509 Loop time of 51.369 on 1 procs for 1000 steps with 8000 atoms Performance: 1.682 ns/day, 14.269 hours/ns, 19.467 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.645 | 50.645 | 50.645 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086077 | 0.086077 | 0.086077 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.5819 | 0.5819 | 0.5819 | 0.0 | 1.13 Other | | 0.05622 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.427371757025, Press = 1.57605123597455 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36343.3 -36343.3 -36662.776 -36662.776 308.98588 308.98588 161164.22 161164.22 -686.89509 -686.89509 18000 -36339.692 -36339.692 -36666.049 -36666.049 315.64063 315.64063 161076.55 161076.55 -45.740272 -45.740272 Loop time of 51.0675 on 1 procs for 1000 steps with 8000 atoms Performance: 1.692 ns/day, 14.185 hours/ns, 19.582 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.4 | 50.4 | 50.4 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086132 | 0.086132 | 0.086132 | 0.0 | 0.17 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.52474 | 0.52474 | 0.52474 | 0.0 | 1.03 Other | | 0.05611 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.475687723263, Press = 1.75096132945447 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36339.692 -36339.692 -36666.049 -36666.049 315.64063 315.64063 161076.55 161076.55 -45.740272 -45.740272 19000 -36332.174 -36332.174 -36659.632 -36659.632 316.70517 316.70517 161004.69 161004.69 449.09071 449.09071 Loop time of 53.8096 on 1 procs for 1000 steps with 8000 atoms Performance: 1.606 ns/day, 14.947 hours/ns, 18.584 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.085 | 53.085 | 53.085 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10563 | 0.10563 | 0.10563 | 0.0 | 0.20 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.54216 | 0.54216 | 0.54216 | 0.0 | 1.01 Other | | 0.07629 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.45567056783, Press = 1.64779417704694 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36332.174 -36332.174 -36659.632 -36659.632 316.70517 316.70517 161004.69 161004.69 449.09071 449.09071 20000 -36340.41 -36340.41 -36663.261 -36663.261 312.25021 312.25021 160914.09 160914.09 972.94851 972.94851 Loop time of 61.1198 on 1 procs for 1000 steps with 8000 atoms Performance: 1.414 ns/day, 16.978 hours/ns, 16.361 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 | 60.372 | 60.372 | 60.372 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044508 | 0.044508 | 0.044508 | 0.0 | 0.07 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.59839 | 0.59839 | 0.59839 | 0.0 | 0.98 Other | | 0.1049 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.522762402348, Press = 1.45051500528845 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36340.41 -36340.41 -36663.261 -36663.261 312.25021 312.25021 160914.09 160914.09 972.94851 972.94851 21000 -36340.011 -36340.011 -36662.04 -36662.04 311.45437 311.45437 160917.71 160917.71 865.22672 865.22672 Loop time of 59.3951 on 1 procs for 1000 steps with 8000 atoms Performance: 1.455 ns/day, 16.499 hours/ns, 16.836 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.559 | 58.559 | 58.559 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1046 | 0.1046 | 0.1046 | 0.0 | 0.18 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.65652 | 0.65652 | 0.65652 | 0.0 | 1.11 Other | | 0.07492 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.494244579131, Press = -0.141243716029305 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36340.011 -36340.011 -36662.04 -36662.04 311.45437 311.45437 160917.71 160917.71 865.22672 865.22672 22000 -36346.655 -36346.655 -36669.553 -36669.553 312.2951 312.2951 161028.11 161028.11 189.86768 189.86768 Loop time of 57.4904 on 1 procs for 1000 steps with 8000 atoms Performance: 1.503 ns/day, 15.970 hours/ns, 17.394 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task tiask timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.166 | 53.166 | 53.166 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064658 | 0.064658 | 0.064658 | 0.0 | 0.12 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.63159 | 0.63159 | 0.63159 | 0.0 | 1.17 Other | | 0.05337 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.097175602957, Press = -1.61200437684253 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36296.51 -36296.51 -36641.147 -36641.147 333.32006 333.32006 161244.46 161244.46 -618.59025 -618.59025 23000 -36296.378 -36296.378 -36641.341 -36641.341 333.63537 333.63537 161265.57 161265.57 -727.42184 -727.42184 Loop time of 55.3735 on 1 procs for 1000 steps with 8000 atoms Performance: 1.560 ns/day, 15.382 hours/ns, 18.059 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.614 | 54.614 | 54.614 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06511 | 0.06511 | 0.06511 | 0.0 | 0.12 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.59861 | 0.59861 | 0.59861 | 0.0 | 1.08 Other | | 0.09541 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.073340569894, Press = 2.00311889116724 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36296.378 -36296.378 -36641.341 -36641.341 333.63537 333.63537 161265.57 161265.57 -727.42184 -727.42184 24000 -36289.074 -36289.074 -36638.142 -36638.142 337.60538 337.60538 161041.1 161041.1 678.13352 678.13352 Loop time of 53.258 on 1 procs for 1000 steps with 8000 atoms Performance: 1.622 ns/day, 14.794 hours/ns, 18.777 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.524 | 52.524 | 52.524 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065129 | 0.065129 | 0.065129 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.61263 | 0.61263 | 0.61263 | 0.0 | 1.15 Other | | 0.05576 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.09128502313, Press = 0.643653456613395 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36289.074 -36289.074 -36638.142 -36638.142 337.60538 337.60538 161041.1 161041.1 678.13352 678.13352 25000 -36299.793 -36299.793 -36646.959 -36646.959 335.76607 335.76607 161169.25 161169.25 -181.1638 -181.1638 Loop time of 51.6525 on 1 procs for 1000 steps with 8000 atoms Performance: 1.673 ns/day, 14.348 hours/ns, 19.360 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.935 | 50.935 | 50.935 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10569 | 0.10569 | 0.10569 | 0.0 | 0.20 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.57664 | 0.57664 | 0.57664 | 0.0 | 1.12 Other | | 0.03544 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.164261639129, Press = -0.371508046995303 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36299.793 -36299.793 -36646.959 -36646.959 335.76607 335.76607 161169.25 161169.25 -181.1638 -181.1638 26000 -36295.116 -36295.116 -36645.349 -36645.349 338.73294 338.73294 161228.87 161228.87 -610.33864 -610.33864 Loop time of 55.126 on 1 procs for 1000 steps with 8000 atoms Performance: 1.567 ns/day, 15.313 hours/ns, 18.140 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 | 54.321 | 54.321 | 54.321 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085382 | 0.085382 | 0.085382 | 0.0 | 0.15 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.6431 | 0.6431 | 0.6431 | 0.0 | 1.17 Other | | 0.07612 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.152183457367, Press = 1.08598008360468 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36295.116 -36295.116 -36645.349 -36645.349 338.73294 338.73294 161228.87 161228.87 -610.33864 -610.33864 27000 -36305.209 -36305.209 -36647.945 -36647.945 331.48116 331.48116 161007.34 161007.34 716.85031 716.85031 Loop time of 54.2001 on 1 procs for 1000 steps with 8000 atoms Performance: 1.594 ns/day, 15.056 hours/ns, 18.450 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.486 | 53.486 | 53.486 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086184 | 0.086184 | 0.086184 | 0.0 | 0.16 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.5714 | 0.5714 | 0.5714 | 0.0 | 1.05 Other | | 0.05605 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.082035146888, Press = 0.681619745326455 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36305.209 -36305.209 -36647.945 -36647.945 331.48116 331.48116 161007.34 161007.34 716.85031 716.85031 28000 -36291.902 -36291.902 -36641.512 -36641.512 338.12974 338.12974 161164.85 161164.85 -93.915864 -93.915864 Loop time of 56.2188 on 1 procs for 1000 steps with 8000 atoms Performance: 1.537 ns/day, 15.616 hours/ns, 17.788 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.537 | 55.537 | 55.537 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045514 | 0.045514 | 0.045514 | 0.0 | 0.08 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.56021 | 0.56021 | 0.56021 | 0.0 | 1.00 Other | | 0.07614 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.08697769731, Press = -0.555170568551914 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36291.902 -36291.902 -36641.512 -36641.512 338.12974 338.12974 161164.85 161164.85 -93.915864 -93.915864 29000 -36291.816 -36291.816 -36642.204 -36642.204 338.88199 338.88199 161226.57 161226.57 -544.53089 -544.53089 Loop time of 50.0175 on 1 procs for 1000 steps with 8000 atoms Performance: 1.727 ns/day, 13.894 hours/ns, 19.993 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.393 | 49.393 | 49.393 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066456 | 0.066456 | 0.066456 | 0.0 | 0.13 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.48178 | 0.48178 | 0.48178 | 0.0 | 0.96 Other | | 0.07631 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.107472288501, Press = 0.81211475062579 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36291.816 -36291.816 -36642.204 -36642.204 338.88199 338.88199 161226.57 161226.57 -544.53089 -544.53089 30000 -36303.349 -36303.349 -36644.544 -36644.544 329.99084 329.99084 161006.63 161006.63 703.20909 703.20909 Loop time of 50.4486 on 1 procs for 1000 steps with 8000 atoms Performance: 1.713 ns/day, 14.014 hours/ns, 19.822 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.675 | 49.675 | 49.675 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08597 | 0.08597 | 0.08597 | 0.0 | 0.17 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.61125 | 0.61125 | 0.61125 | 0.0 | 1.21 Other | | 0.0765 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.083691101991, Press = 0.731366824607375 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36303.349 -36303.349 -36644.544 -36644.544 329.99084 329.99084 161006.63 161006.63 703.20909 703.20909 31000 -36297.579 -36297.579 -36644.444 -36644.444 335.47496 335.47496 161144.81 161144.81 -38.392012 -38.392012 Loop time of 51.3394 on 1 procs for 1000 steps with 8000 atoms Performance: 1.683 ns/day, 14.261 hours/ns, 19.478 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.654 | 50.654 | 50.654 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10623 | 0.10623 | 0.10623 | 0.0 | 0.21 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.52329 | 0.52329 | 0.52329 | 0.0 | 1.02 Other | | 0.05602 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.08617499792, Press = -0.42402209569754 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36297.579 -36297.579 -36644.444 -36644.444 335.47496 335.47496 161144.81 161144.81 -38.392012 -38.392012 32000 -36300.034 -36300.034 -36647.726 -36647.726 336.27477 336.27477 161209.64 161209.64 -442.39256 -442.39256 Loop time of 51.3876 on 1 procs for 1000 steps with 8000 atoms Performance: 1.681 ns/day, 14.274 hours/ns, 19.460 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.624 | 50.624 | 50.624 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045612 | 0.045612 | 0.045612 | 0.0 | 0.09 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.64174 | 0.64174 | 0.64174 | 0.0 | 1.25 Other | | 0.07652 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.016359475149, Press = 0.523685627312225 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36300.034 -36300.034 -36647.726 -36647.726 336.27477 336.27477 161209.64 161209.64 -442.39256 -442.39256 33000 -36294.556 -36294.556 -36639.28 -36639.28 333.40423 333.40423 161030.2 161030.2 653.37173 653.37173 Loop time of 48.6384 on 1 procs for 1000 steps with 8000 atoms Performance: 1.776 ns/day, 13.511 hours/ns, 20.560 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.927 | 47.927 | 47.927 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085455 | 0.085455 | 0.085455 | 0.0 | 0.18 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.52004 | 0.52004 | 0.52004 | 0.0 | 1.07 Other | | 0.1061 | | | 0.22 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.033242340915, Press = 0.678822993272122 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36294.556 -36294.556 -36639.28 -36639.28 333.40423 333.40423 161030.2 161030.2 653.37173 653.37173 34000 -36291.126 -36291.126 -36637.492 -36637.492 334.99295 334.99295 161169.49 161169.49 -192.836 -192.836 Loop time of 56.4313 on 1 procs for 1000 steps with 8000 atoms Performance: 1.531 ns/day, 15.675 hours/ns, 17.721 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.845 | 55.845 | 55.845 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066253 | 0.066253 | 0.066253 | 0.0 | 0.12 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.44313 | 0.44313 | 0.44313 | 0.0 | 0.79 Other | | 0.07683 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.056279311009, Press = -0.678135723716953 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36291.126 -36291.126 -36637.492 -36637.492 334.99295 334.99295 161169.49 161169.49 -192.836 -192.836 35000 -36300.176 -36300.176 -36639.497 -36639.497 328.17852 328.17852 161284.99 161284.99 -911.29186 -911.29186 Loop time of 51.0942 on 1 procs for 1000 steps with 8000 atoms Performance: 1.691 ns/day, 14.193 hours/ns, 19.572 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.493 | 50.493 | 50.493 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10552 | 0.10552 | 0.10552 | 0.0 | 0.21 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.3978 | 0.3978 | 0.3978 | 0.0 | 0.78 Other | | 0.09748 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.097507916001, Press = 0.735942336535905 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36300.176 -36300.176 -36639.497 -36639.497 328.17852 328.17852 161284.99 161284.99 -911.29186 -911.29186 36000 -36296.53 -36296.53 -36639.585 -36639.585 331.78979 331.78979 161047.12 161047.12 521.16843 521.16843 Loop time of 49.808 on 1 procs for 1000 steps with 8000 atoms Performance: 1.735 ns/day, 13.836 hours/ns, 20.077 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.121 | 49.121 | 49.121 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066536 | 0.066536 | 0.066536 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.54338 | 0.54338 | 0.54338 | 0.0 | 1.09 Other | | 0.07699 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.083992531314, Press = 0.605216401781208 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36296.53 -36296.53 -36639.585 -36639.585 331.78979 331.78979 161047.12 161047.12 521.16843 521.16843 37000 -36298.685 -36298.685 -36643.869 -36643.869 333.84972 333.84972 161093.87 161093.87 236.35621 236.35621 Loop time of 46.1011 on 1 procs for 1000 steps with 8000 atoms Performance: 1.874 ns/day, 12.806 hours/ns, 21.691 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.537 | 45.537 | 45.537 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046088 | 0.046088 | 0.046088 | 0.0 | 0.10 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.48108 | 0.48108 | 0.48108 | 0.0 | 1.04 Other | | 0.03681 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 161134.542286025 LAMMPS calculation completed