LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.92184 3.92184 3.92184 Created orthogonal box = (0 0 0) to (39.2184 39.2184 39.2184) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.0105169 secs Initial system volume: 60321.0195789447 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.41343 ghost atom cutoff = 7.41343 binsize = 3.70671, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.41343 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -23249.002 -23249.002 -23400.535 -23400.535 293.15 293.15 60321.02 60321.02 2683.3339 2683.3339 1000 -23079.45 -23079.45 -23238.913 -23238.913 308.49237 308.49237 61131.768 61131.768 715.58831 715.58831 Loop time of 67.2389 on 1 procs for 1000 steps with 4000 atoms Performance: 1.285 ns/day, 18.677 hours/ns, 14.872 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.719 | 66.719 | 66.719 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11889 | 0.11889 | 0.11889 | 0.0 | 0.18 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.36059 | 0.36059 | 0.36059 | 0.0 | 0.54 Other | | 0.04061 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -23079.45 -23079.45 -23238.913 -23238.913 308.49237 308.49237 61131.768 61131.768 715.58831 715.58831 2000 -23097.787 -23097.787 -23250.17 -23250.17 294.79652 294.79652 61131.242 61131.242 -1654.6193 -1654.6193 Loop time of 69.5101 on 1 procs for 1000 steps with 4000 atoms Performance: 1.243 ns/day, 19.308 hours/ns, 14.386 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.958 | 68.958 | 68.958 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098836 | 0.098836 | 0.098836 | 0.0 | 0.14 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.4132 | 0.4132 | 0.4132 | 0.0 | 0.59 Other | | 0.03967 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 469454 ave 469454 max 469454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469454 Ave neighs/atom = 117.364 Neighbor list build = 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -23077.199 -23077.199 -23238.9 -23238.9 312.82173 312.82173 61163.419 61163.419 -481.73495 -481.73495 3000 -23064.772 -23064.772 -23230.66 -23230.66 320.92267 320.92267 61190.485 61190.485 234.68548 234.68548 Loop time of 65.5205 on 1 procs for 1000 steps with 4000 atoms Performance: 1.319 ns/day, 18.200 hours/ns, 15.262 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.025 | 65.025 | 65.025 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078737 | 0.078737 | 0.078737 | 0.0 | 0.12 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.2966 | 0.2966 | 0.2966 | 0.0 | 0.45 Other | | 0.1202 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 469488 ave 469488 max 469488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469488 Ave neighs/atom = 117.372 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -23064.772 -23064.772 -23230.66 -23230.66 320.92267 320.92267 61190.485 61190.485 234.68548 234.68548 4000 -23078.56 -23078.56 -23237.049 -23237.049 306.60828 306.60828 61170.965 61170.965 -476.43801 -476.43801 Loop time of 63.859 on 1 procs for 1000 steps with 4000 atoms Performance: 1.353 ns/day, 17.739 hours/ns, 15.659 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.423 | 63.423 | 63.423 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079307 | 0.079307 | 0.079307 | 0.0 | 0.12 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.31589 | 0.31589 | 0.31589 | 0.0 | 0.49 Other | | 0.0408 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 468222 ave 468222 max 468222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468222 Ave neighs/atom = 117.055 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -23078.56 -23078.56 -23237.049 -23237.049 306.60828 306.60828 61170.965 61170.965 -476.43801 -476.43801 5000 -23065.308 -23065.308 -23232.075 -23232.075 322.62128 322.62128 61154.414 61154.414 1571.3888 1571.3888 Loop time of 64.4616 on 1 procs for 1000 steps with 4000 atoms Performance: 1.340 ns/day, 17.906 hours/ns, 15.513 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.987 | 63.987 | 63.987 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079197 | 0.079197 | 0.079197 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37567 | 0.37567 | 0.37567 | 0.0 | 0.58 Other | | 0.01982 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 469668 ave 469668 max 469668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469668 Ave neighs/atom = 117.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 315.529719402697, Press = -311.497854836822 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -23065.308 -23065.308 -23232.075 -23232.075 322.62128 322.62128 61154.414 61154.414 1571.3888 1571.3888 6000 -23075.497 -23075.497 -23233.833 -23233.833 306.3129 306.3129 61161.945 61161.945 500.25853 500.25853 Loop time of 59.7617 on 1 procs for 1000 steps with 4000 atoms Performance: 1.446 ns/day, 16.600 hours/ns, 16.733 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.282 | 59.282 | 59.282 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078928 | 0.078928 | 0.078928 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36052 | 0.36052 | 0.36052 | 0.0 | 0.60 Other | | 0.03982 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 469614 ave 469614 max 469614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469614 Ave neighs/atom = 117.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.760653558186, Press = -31.1606912199154 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -23075.497 -23075.497 -23233.833 -23233.833 306.3129 306.3129 61161.945 61161.945 500.25853 500.25853 7000 -23068.731 -23068.731 -23232.603 -23232.603 317.02008 317.02008 61199.142 61199.142 -660.40692 -660.40692 Loop time of 54.7882 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.219 hours/ns, 18.252 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 | 54.328 | 54.328 | 54.328 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060409 | 0.060409 | 0.060409 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37991 | 0.37991 | 0.37991 | 0.0 | 0.69 Other | | 0.01976 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 469126 ave 469126 max 469126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469126 Ave neighs/atom = 117.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.131180101316, Press = 6.16432093702533 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -23068.731 -23068.731 -23232.603 -23232.603 317.02008 317.02008 61199.142 61199.142 -660.40692 -660.40692 8000 -23072.094 -23072.094 -23234.159 -23234.159 313.52575 313.52575 61171.157 61171.157 132.06179 132.06179 Loop time of 54.7143 on 1 procs for 1000 steps with 4000 atoms Performance: 1.579 ns/day, 15.198 hours/ns, 18.277 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.336 | 54.336 | 54.336 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099119 | 0.099119 | 0.099119 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2596 | 0.2596 | 0.2596 | 0.0 | 0.47 Other | | 0.01974 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 468342 ave 468342 max 468342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468342 Ave neighs/atom = 117.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.337357207308, Press = -12.3073036456796 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -23072.094 -23072.094 -23234.159 -23234.159 313.52575 313.52575 61171.157 61171.157 132.06179 132.06179 9000 -23070.407 -23070.407 -23235.18 -23235.18 318.76442 318.76442 61226.644 61226.644 -2428.6281 -2428.6281 Loop time of 62.0647 on 1 procs for 1000 steps with 4000 atoms Performance: 1.392 ns/day, 17.240 hours/ns, 16.112 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.514 | 61.514 | 61.514 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13864 | 0.13864 | 0.13864 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37252 | 0.37252 | 0.37252 | 0.0 | 0.60 Other | | 0.03954 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 469132 ave 469132 max 469132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469132 Ave neighs/atom = 117.283 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.224148519452, Press = -3.72915661497855 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -23070.407 -23070.407 -23235.18 -23235.18 318.76442 318.76442 61226.644 61226.644 -2428.6281 -2428.6281 10000 -23078.241 -23078.241 -23237.334 -23237.334 307.77648 307.77648 61251.057 61251.057 -4164.9421 -4164.9421 Loop time of 63.5426 on 1 procs for 1000 steps with 4000 atoms Performance: 1.360 ns/day, 17.651 hours/ns, 15.737 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.89 | 62.89 | 62.89 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13966 | 0.13966 | 0.13966 | 0.0 | 0.22 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.45388 | 0.45388 | 0.45388 | 0.0 | 0.71 Other | | 0.0595 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 467700 ave 467700 max 467700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467700 Ave neighs/atom = 116.925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.103621883688, Press = -15.6320289177455 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -23078.241 -23078.241 -23237.334 -23237.334 307.77648 307.77648 61251.057 61251.057 -4164.9421 -4164.9421 11000 -23068.108 -23068.108 -23231.154 -23231.154 315.42212 315.42212 61241.348 61241.348 -2186.1713 -2186.1713 Loop time of 62.4033 on 1 procs for 1000 steps with 4000 atoms Performance: 1.385 ns/day, 17.334 hours/ns, 16.025 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.906 | 61.906 | 61.906 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078679 | 0.078679 | 0.078679 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39911 | 0.39911 | 0.39911 | 0.0 | 0.64 Other | | 0.01949 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 467170 ave 467170 max 467170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467170 Ave neighs/atom = 116.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.195110454117, Press = 0.895111901205213 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -23068.108 -23068.108 -23231.154 -23231.154 315.42212 315.42212 61241.348 61241.348 -2186.1713 -2186.1713 12000 -23076.775 -23076.775 -23234.666 -23234.666 305.44933 305.44933 61184.73 61184.73 -558.56413 -558.56413 Loop time of 61.3322 on 1 procs for 1000 steps with 4000 atoms Performance: 1.409 ns/day, 17.037 hours/ns, 16.305 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.863 | 60.863 | 60.863 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078611 | 0.078611 | 0.078611 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37081 | 0.37081 | 0.37081 | 0.0 | 0.60 Other | | 0.01946 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 467156 ave 467156 max 467156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467156 Ave neighs/atom = 116.789 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.354497609552, Press = 0.397542870026345 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -23076.775 -23076.775 -23234.666 -23234.666 305.44933 305.44933 61184.73 61184.73 -558.56413 -558.56413 13000 -23069.731 -23069.731 -23233.084 -23233.084 316.01654 316.01654 61165.12 61165.12 709.89628 709.89628 Loop time of 61.1736 on 1 procs for 1000 steps with 4000 atoms Performance: 1.412 ns/day, 16.993 hours/ns, 16.347 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.71 | 60.71 | 60.71 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058798 | 0.058798 | 0.058798 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36569 | 0.36569 | 0.36569 | 0.0 | 0.60 Other | | 0.03959 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 468654 ave 468654 max 468654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468654 Ave neighs/atom = 117.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.414847771537, Press = 0.525924586054521 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -23069.731 -23069.731 -23233.084 -23233.084 316.01654 316.01654 61165.12 61165.12 709.89628 709.89628 14000 -23074.809 -23074.809 -23235.622 -23235.622 311.10392 311.10392 61175.512 61175.512 -206.80891 -206.80891 Loop time of 60.6342 on 1 procs for 1000 steps with 4000 atoms Performance: 1.425 ns/day, 16.843 hours/ns, 16.492 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.176 | 60.176 | 60.176 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038617 | 0.038617 | 0.038617 | 0.0 | 0.06 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.3401 | 0.3401 | 0.3401 | 0.0 | 0.56 Other | | 0.07982 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 469336 ave 469336 max 469336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469336 Ave neighs/atom = 117.334 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.488124803848, Press = -6.06638538710648 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -23074.809 -23074.809 -23235.622 -23235.622 311.10392 311.10392 61175.512 61175.512 -206.80891 -206.80891 15000 -23070.554 -23070.554 -23233.737 -23233.737 315.68769 315.68769 61199.017 61199.017 -869.44715 -869.44715 Loop time of 61.6127 on 1 procs for 1000 steps with 4000 atoms Performance: 1.402 ns/day, 17.115 hours/ns, 16.230 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.205 | 61.205 | 61.205 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058818 | 0.058818 | 0.058818 | 0.0 | 0.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30967 | 0.30967 | 0.30967 | 0.0 | 0.50 Other | | 0.03938 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 469452 ave 469452 max 469452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469452 Ave neighs/atom = 117.363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.296839131406, Press = -3.74762121890543 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -23070.554 -23070.554 -23233.737 -23233.737 315.68769 315.68769 61199.017 61199.017 -869.44715 -869.44715 16000 -23072.173 -23072.173 -23232.986 -23232.986 311.10376 311.10376 61232.015 61232.015 -2177.131 -2177.131 Loop time of 56.5672 on 1 procs for 1000 steps with 4000 atoms Performance: 1.527 ns/day, 15.713 hours/ns, 17.678 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.069 | 56.069 | 56.069 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058327 | 0.058327 | 0.058327 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39985 | 0.39985 | 0.39985 | 0.0 | 0.71 Other | | 0.03949 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 468290 ave 468290 max 468290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468290 Ave neighs/atom = 117.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.158131801646, Press = -2.16771695724043 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -23072.173 -23072.173 -23232.986 -23232.986 311.10376 311.10376 61232.015 61232.015 -2177.131 -2177.131 17000 -23066.615 -23066.615 -23229.44 -23229.44 314.99622 314.99622 61245.177 61245.177 -2040.9185 -2040.9185 Loop time of 56.4458 on 1 procs for 1000 steps with 4000 atoms Performance: 1.531 ns/day, 15.679 hours/ns, 17.716 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.998 | 55.998 | 55.998 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098389 | 0.098389 | 0.098389 | 0.0 | 0.17 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29935 | 0.29935 | 0.29935 | 0.0 | 0.53 Other | | 0.04986 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 467382 ave 467382 max 467382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467382 Ave neighs/atom = 116.846 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.15683836757, Press = -1.23272453831182 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -23066.615 -23066.615 -23229.44 -23229.44 314.99622 314.99622 61245.177 61245.177 -2040.9185 -2040.9185 18000 -23071.724 -23071.724 -23234.469 -23234.469 314.84048 314.84048 61109.501 61109.501 2876.7992 2876.7992 Loop time of 54.3503 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.097 hours/ns, 18.399 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 | 53.992 | 53.992 | 53.992 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078566 | 0.078566 | 0.078566 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26041 | 0.26041 | 0.26041 | 0.0 | 0.48 Other | | 0.01955 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 466662 ave 466662 max 466662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466662 Ave neighs/atom = 116.665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.168321139904, Press = -4.14352725841353 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -23071.724 -23071.724 -23234.469 -23234.469 314.84048 314.84048 61109.501 61109.501 2876.7992 2876.7992 19000 -23073.575 -23073.575 -23234.622 -23234.622 311.55711 311.55711 61205.951 61205.951 -1397.804 -1397.804 Loop time of 54.6536 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.182 hours/ns, 18.297 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 | 54.174 | 54.174 | 54.174 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11893 | 0.11893 | 0.11893 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32049 | 0.32049 | 0.32049 | 0.0 | 0.59 Other | | 0.03978 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 471050 ave 471050 max 471050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471050 Ave neighs/atom = 117.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.182077390276, Press = -3.80935098204965 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -23073.575 -23073.575 -23234.622 -23234.622 311.55711 311.55711 61205.951 61205.951 -1397.804 -1397.804 20000 -23068.964 -23068.964 -23230.028 -23230.028 311.58956 311.58956 61237.48 61237.48 -1877.9057 -1877.9057 Loop time of 61.0751 on 1 procs for 1000 steps with 4000 atoms Performance: 1.415 ns/day, 16.965 hours/ns, 16.373 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.616 | 60.616 | 60.616 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079246 | 0.079246 | 0.079246 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32034 | 0.32034 | 0.32034 | 0.0 | 0.52 Other | | 0.05959 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 468540 ave 468540 max 468540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468540 Ave neighs/atom = 117.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.157504418657, Press = -2.39509353919851 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -23068.964 -23068.964 -23230.028 -23230.028 311.58956 311.58956 61237.48 61237.48 -1877.9057 -1877.9057 21000 -23069.207 -23069.207 -23231.107 -23231.107 313.20527 313.20527 61169.584 61169.584 873.0628 873.0628 Loop time of 64.2374 on 1 procs for 1000 steps with 4000 atoms Performance: 1.345 ns/day, 17.844 hours/ns, 15.567 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.778 | 63.778 | 63.778 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075988 | 0.075988 | 0.075988 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.343 | 0.343 | 0.343 | 0.0 | 0.53 Other | | 0.03995 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 467038 ave 467038 max 467038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467038 Ave neighs/atom = 116.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.180255087595, Press = 0.688365163560036 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -23069.207 -23069.207 -23231.107 -23231.107 313.20527 313.20527 61169.584 61169.584 873.0628 873.0628 22000 -23070.949 -23070.949 -23233.475 -23233.475 314.41635 314.41635 61137.051 61137.051 1907.271 1907.271 Loop time of 63.0982 on 1 procs for 1000 steps with 4000 atoms Performance 1.365 ns/day, 17.578 hours/ns, 15.803 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.903 | 62.903 | 62.903 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058559 | 0.058559 | 0.058559 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30016 | 0.30016 | 0.30016 | 0.0 | 0.47 Other | | 0.01943 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 472016 ave 472016 max 472016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472016 Ave neighs/atom = 118.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.389752304788, Press = -2.34607487617875 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -23089.995 -23089.995 -23242.537 -23242.537 295.10197 295.10197 61173.566 61173.566 -1868.4699 -1868.4699 23000 -23095.641 -23095.641 -23246.085 -23246.085 291.04394 291.04394 61178.725 61178.725 -2938.9516 -2938.9516 Loop time of 63.3727 on 1 procs for 1000 steps with 4000 atoms Performance: 1.363 ns/day, 17.604 hours/ns, 15.780 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.871 | 62.871 | 62.871 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058781 | 0.058781 | 0.058781 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40304 | 0.40304 | 0.40304 | 0.0 | 0.64 Other | | 0.03942 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 469832 ave 469832 max 469832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469832 Ave neighs/atom = 117.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.445389570733, Press = -3.25952483192997 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -23095.641 -23095.641 -23246.085 -23246.085 291.04394 291.04394 61178.725 61178.725 -2938.9516 -2938.9516 24000 -23092.796 -23092.796 -23241.814 -23241.814 288.2851 288.2851 61152.717 61152.717 -832.29067 -832.29067 Loop time of 59.9628 on 1 procs for 1000 steps with 4000 atoms Performance: 1.441 ns/day, 16.656 hours/ns, 16.677 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.482 | 59.482 | 59.482 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099088 | 0.099088 | 0.099088 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34184 | 0.34184 | 0.34184 | 0.0 | 0.57 Other | | 0.03965 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 470112 ave 470112 max 470112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470112 Ave neighs/atom = 117.528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.394688759252, Press = -1.33598460908034 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -23092.796 -23092.796 -23241.814 -23241.814 288.2851 288.2851 61152.717 61152.717 -832.29067 -832.29067 25000 -23091.203 -23091.203 -23243.788 -23243.788 295.18639 295.18639 61092.263 61092.263 1533.3573 1533.3573 Loop time of 59.8641 on 1 procs for 1000 steps with 4000 atoms Performance: 1.443 ns/day, 16.629 hours/ns, 16.705 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.387 | 59.387 | 59.387 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099215 | 0.099215 | 0.099215 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29776 | 0.29776 | 0.29776 | 0.0 | 0.50 Other | | 0.08056 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 469992 ave 469992 max 469992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469992 Ave neighs/atom = 117.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.399237371105, Press = -0.786076404677805 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -23091.203 -23091.203 -23243.788 -23243.788 295.18639 295.18639 61092.263 61092.263 1533.3573 1533.3573 26000 -23094.598 -23094.598 -23244.665 -23244.665 290.31416 290.31416 61103.745 61103.745 750.15908 750.15908 Loop time of 58.4495 on 1 procs for 1000 steps with 4000 atoms Performance: 1.478 ns/day, 16.236 hours/ns, 17.109 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.845 | 57.845 | 57.845 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099106 | 0.099106 | 0.099106 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46615 | 0.46615 | 0.46615 | 0.0 | 0.80 Other | | 0.03958 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 472158 ave 472158 max 472158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472158 Ave neighs/atom = 118.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.378151985353, Press = -1.00723880801633 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -23094.598 -23094.598 -23244.665 -23244.665 290.31416 290.31416 61103.745 61103.745 750.15908 750.15908 27000 -23093.701 -23093.701 -23246.362 -23246.362 295.33241 295.33241 61089.18 61089.18 1041.917 1041.917 Loop time of 58.4136 on 1 procs for 1000 steps with 4000 atoms Performance: 1.479 ns/day, 16.226 hours/ns, 17.119 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.813 | 57.813 | 57.813 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058946 | 0.058946 | 0.058946 | 0.0 | 0.10 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48229 | 0.48229 | 0.48229 | 0.0 | 0.83 Other | | 0.05943 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 472048 ave 472048 max 472048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472048 Ave neighs/atom = 118.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.317501043088, Press = -0.643311637295474 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -23093.701 -23093.701 -23246.362 -23246.362 295.33241 295.33241 61089.18 61089.18 1041.917 1041.917 28000 -23096.418 -23096.418 -23247.575 -23247.575 292.42465 292.42465 61126.207 61126.207 -864.62162 -864.62162 Loop time of 52.5949 on 1 procs for 1000 steps with 4000 atoms Performance: 1.643 ns/day, 14.610 hours/ns, 19.013 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.133 | 52.133 | 52.133 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10057 | 0.10057 | 0.10057 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32118 | 0.32118 | 0.32118 | 0.0 | 0.61 Other | | 0.03986 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 472376 ave 472376 max 472376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472376 Ave neighs/atom = 118.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.369332298665, Press = -0.354308441253683 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -23096.418 -23096.418 -23247.575 -23247.575 292.42465 292.42465 61126.207 61126.207 -864.62162 -864.62162 29000 -23098.361 -23098.361 -23249.674 -23249.674 292.72682 292.72682 61115.701 61115.701 -930.52163 -930.52163 Loop time of 50.2253 on 1 procs for 1000 steps with 4000 atoms Performance: 1.720 ns/day, 13.951 hours/ns, 19.910 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.786 | 49.786 | 49.786 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078845 | 0.078845 | 0.078845 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3206 | 0.3206 | 0.3206 | 0.0 | 0.64 Other | | 0.03952 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 471750 ave 471750 max 471750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471750 Ave neighs/atom = 117.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.312617408924, Press = -0.640369015793205 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -23098.361 -23098.361 -23249.674 -23249.674 292.72682 292.72682 61115.701 61115.701 -930.52163 -930.52163 30000 -23093.768 -23093.768 -23245.501 -23245.501 293.53726 293.53726 61097.612 61097.612 941.50985 941.50985 Loop time of 51.0771 on 1 procs for 1000 steps with 4000 atoms Performance: 1.692 ns/day, 14.188 hours/ns, 19.578 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.699 | 50.699 | 50.699 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059081 | 0.059081 | 0.059081 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2798 | 0.2798 | 0.2798 | 0.0 | 0.55 Other | | 0.03958 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 471980 ave 471980 max 471980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471980 Ave neighs/atom = 117.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.283409221935, Press = -1.42897718689663 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -23093.768 -23093.768 -23245.501 -23245.501 293.53726 293.53726 61097.612 61097.612 941.50985 941.50985 31000 -23087.81 -23087.81 -23243.595 -23243.595 301.37624 301.37624 61134.52 61134.52 -235.06127 -235.06127 Loop time of 48.448 on 1 procs for 1000 steps with 4000 atoms Performance: 1.783 ns/day, 13.458 hours/ns, 20.641 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.076 | 48.076 | 48.076 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0717 | 0.0717 | 0.0717 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26001 | 0.26001 | 0.26001 | 0.0 | 0.54 Other | | 0.04041 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 472004 ave 472004 max 472004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472004 Ave neighs/atom = 118.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.298614880492, Press = -1.25080829628656 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -23087.81 -23087.81 -23243.595 -23243.595 301.37624 301.37624 61134.52 61134.52 -235.06127 -235.06127 32000 -23095.664 -23095.664 -23245.447 -23245.447 289.76612 289.76612 61113.204 61113.204 152.98437 152.98437 Loop time of 45.6417 on 1 procs for 1000 steps with 4000 atoms Performance: 1.893 ns/day, 12.678 hours/ns, 21.910 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.347 | 45.347 | 45.347 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03811 | 0.03811 | 0.03811 | 0.0 | 0.08 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23665 | 0.23665 | 0.23665 | 0.0 | 0.52 Other | | 0.01952 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 470786 ave 470786 max 470786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470786 Ave neighs/atom = 117.697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.315635232764, Press = -2.22591402719458 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -23095.664 -23095.664 -23245.447 -23245.447 289.76612 289.76612 61113.204 61113.204 152.98437 152.98437 33000 -23090.876 -23090.876 -23244.132 -23244.132 296.48398 296.48398 61069.588 61069.588 2386.1631 2386.1631 Loop time of 45.5013 on 1 procs for 1000 steps with 4000 atoms Performance: 1.899 ns/day, 12.639 hours/ns, 21.977 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.122 | 45.122 | 45.122 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039206 | 0.039206 | 0.039206 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28077 | 0.28077 | 0.28077 | 0.0 | 0.62 Other | | 0.05967 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 471818 ave 471818 max 471818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471818 Ave neighs/atom = 117.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.336159925858, Press = -2.40033550481894 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -23090.876 -23090.876 -23244.132 -23244.132 296.48398 296.48398 61069.588 61069.588 2386.1631 2386.1631 34000 -23094.346 -23094.346 -23245.952 -23245.952 293.29246 293.29246 61091.43 61091.43 1029.0488 1029.0488 Loop time of 45.4989 on 1 procs for 1000 steps with 4000 atoms Performance: 1.899 ns/day, 12.639 hours/ns, 21.979 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 | 45.073 | 45.073 | 45.073 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099132 | 0.099132 | 0.099132 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29769 | 0.29769 | 0.29769 | 0.0 | 0.65 Other | | 0.0295 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 472924 ave 472924 max 472924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472924 Ave neighs/atom = 118.231 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.366413902937, Press = 0.417298565452958 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -23094.346 -23094.346 -23245.952 -23245.952 293.29246 293.29246 61091.43 61091.43 1029.0488 1029.0488 35000 -23086.208 -23086.208 -23243.288 -23243.288 303.88094 303.88094 61135.099 61135.099 -277.87455 -277.87455 Loop time of 45.7119 on 1 procs for 1000 steps with 4000 atoms Performance: 1.890 ns/day, 12.698 hours/ns, 21.876 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.353 | 45.353 | 45.353 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078749 | 0.078749 | 0.078749 | 0.0 | 0.17 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2607 | 0.2607 | 0.2607 | 0.0 | 0.57 Other | | 0.01962 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 472212 ave 472212 max 472212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472212 Ave neighs/atom = 118.053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.419144546179, Press = -0.147709784339934 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -23086.208 -23086.208 -23243.288 -23243.288 303.88094 303.88094 61135.099 61135.099 -277.87455 -277.87455 36000 -23094.96 -23094.96 -23245.749 -23245.749 291.71115 291.71115 61177.316 61177.316 -2826.327 -2826.327 Loop time of 46.8467 on 1 procs for 1000 steps with 4000 atoms Performance: 1.844 ns/day, 13.013 hours/ns, 21.346 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 | 46.449 | 46.449 | 46.449 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079097 | 0.079097 | 0.079097 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27947 | 0.27947 | 0.27947 | 0.0 | 0.60 Other | | 0.03959 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 471050 ave 471050 max 471050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471050 Ave neighs/atom = 117.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.43184298104, Press = -1.0553499179806 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -23094.96 -23094.96 -23245.749 -23245.749 291.71115 291.71115 61177.316 61177.316 -2826.327 -2826.327 37000 -23091.944 -23091.944 -23244.76 -23244.76 295.63145 295.63145 61138.39 61138.39 -864.07469 -864.07469 Loop time of 48.7328 on 1 procs for 1000 steps with 4000 atoms Performance: 1.773 ns/day, 13.537 hours/ns, 20.520 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.271 | 48.271 | 48.271 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098637 | 0.098637 | 0.098637 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34369 | 0.34369 | 0.34369 | 0.0 | 0.71 Other | | 0.0193 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 470088 ave 470088 max 470088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470088 Ave neighs/atom = 117.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.432223083689, Press = -0.091881239077816 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -23091.944 -23091.944 -23244.76 -23244.76 295.63145 295.63145 61138.39 61138.39 -864.07469 -864.07469 38000 -23093.319 -23093.319 -23244.574 -23244.574 292.61338 292.61338 61150.657 61150.657 -1297.8779 -1297.8779 Loop time of 46.0975 on 1 procs for 1000 steps with 4000 atoms Performance: 1.874 ns/day, 12.805 hours/ns, 21.693 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.74 | 45.74 | 45.74 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098659 | 0.098659 | 0.098659 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21945 | 0.21945 | 0.21945 | 0.0 | 0.48 Other | | 0.03939 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 471298 ave 471298 max 471298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471298 Ave neighs/atom = 117.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.421175302345, Press = -1.13102231114185 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -23093.319 -23093.319 -23244.574 -23244.574 292.61338 292.61338 61150.657 61150.657 -1297.8779 -1297.8779 39000 -23095.819 -23095.819 -23247.114 -23247.114 292.69013 292.69013 61129.042 61129.042 -857.6891 -857.6891 Loop time of 47.8177 on 1 procs for 1000 steps with 4000 atoms Performance: 1.807 ns/day, 13.283 hours/ns, 20.913 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.397 | 47.397 | 47.397 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14088 | 0.14088 | 0.14088 | 0.0 | 0.29 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.23999 | 0.23999 | 0.23999 | 0.0 | 0.50 Other | | 0.03994 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 470496 ave 470496 max 470496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470496 Ave neighs/atom = 117.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.360243736493, Press = -1.77256013949342 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -23095.819 -23095.819 -23247.114 -23247.114 292.69013 292.69013 61129.042 61129.042 -857.6891 -857.6891 40000 -23095.883 -23095.883 -23246.832 -23246.832 292.02025 292.02025 61074.328 61074.328 1525.4105 1525.4105 Loop time of 45.2123 on 1 procs for 1000 steps with 4000 atoms Performance: 1.911 ns/day, 12.559 hours/ns, 22.118 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.891 | 44.891 | 44.891 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058413 | 0.058413 | 0.058413 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24353 | 0.24353 | 0.24353 | 0.0 | 0.54 Other | | 0.01942 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 471570 ave 471570 max 471570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471570 Ave neighs/atom = 117.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.325106486258, Press = -2.06037129064447 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -23095.883 -23095.883 -23246.832 -23246.832 292.02025 292.02025 61074.328 61074.328 1525.4105 1525.4105 41000 -23090.146 -23090.146 -23244.314 -23244.314 298.24817 298.24817 61067.964 61067.964 2513.3688 2513.3688 Loop time of 48.6457 on 1 procs for 1000 steps with 4000 atoms Performance: 1.776 ns/day, 13.513 hours/ns, 20.557 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.328 | 48.328 | 48.328 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038347 | 0.038347 | 0.038347 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25991 | 0.25991 | 0.25991 | 0.0 | 0.53 Other | | 0.01935 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 472746 ave 472746 max 472746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472746 Ave neighs/atom = 118.186 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.3116967675, Press = -0.573936796129152 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -23090.146 -23090.146 -23244.314 -23244.314 298.24817 298.24817 61067.964 61067.964 2513.3688 2513.3688 42000 -23096.767 -23096.767 -23245.819 -23245.819 288.35161 288.35161 61107.167 61107.167 301.63821 301.63821 Loop time of 46.0679 on 1 procs for 1000 steps with 4000 atoms Performance: 1.875 ns/day, 12.797 hours/ns, 21.707 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.616 | 45.616 | 45.616 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058666 | 0.058666 | 0.058666 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33348 | 0.33348 | 0.33348 | 0.0 | 0.72 Other | | 0.0598 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 473190 ave 473190 max 473190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473190 Ave neighs/atom = 118.297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.301103917865, Press = -1.01284927464663 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -23096.767 -23096.767 -23245.819 -23245.819 288.35161 288.35161 61107.167 61107.167 301.63821 301.63821 43000 -23092.682 -23092.682 -23244.555 -23244.555 293.80856 293.80856 61123.74 61123.74 17.865835 17.865835 Loop time of 45.0553 on 1 procs for 1000 steps with 4000 atoms Performance: 1.918 ns/day, 12.515 hours/ns, 22.195 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.737 | 44.737 | 44.737 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078501 | 0.078501 | 0.078501 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22006 | 0.22006 | 0.22006 | 0.0 | 0.49 Other | | 0.01927 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 471750 ave 471750 max 471750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471750 Ave neighs/atom = 117.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.305402868655, Press = -0.717141761253167 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -23092.682 -23092.682 -23244.555 -23244.555 293.80856 293.80856 61123.74 61123.74 17.865835 17.865835 44000 -23092.805 -23092.805 -23245.698 -23245.698 295.78117 295.78117 61101.185 61101.185 754.50227 754.50227 Loop time of 50.5405 on 1 procs for 1000 steps with 4000 atoms Performance: 1.710 ns/day, 14.039 hours/ns, 19.786 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.161 | 50.161 | 50.161 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058571 | 0.058571 | 0.058571 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30162 | 0.30162 | 0.30162 | 0.0 | 0.60 Other | | 0.01965 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 471594 ave 471594 max 471594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471594 Ave neighs/atom = 117.898 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.29893394982, Press = -1.71096950286668 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -23092.805 -23092.805 -23245.698 -23245.698 295.78117 295.78117 61101.185 61101.185 754.50227 754.50227 45000 -23088.737 -23088.737 -23242.375 -23242.375 297.22388 297.22388 61120.157 61120.157 622.03364 622.03364 Loop time of 54.1748 on 1 procs for 1000 steps with 4000 atoms Performance: 1.595 ns/day, 15.049 hours/ns, 18.459 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 | 53.778 | 53.778 | 53.778 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058123 | 0.058123 | 0.058123 | 0.0 | 0.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.2791 | 0.2791 | 0.2791 | 0.0 | 0.52 Other | | 0.05931 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 472390 ave 472390 max 472390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472390 Ave neighs/atom = 118.097 Neighbor list builds = 0 Dangerous builds = 0 61121.4409513263 LAMMPS calculation completed