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 = 3.14096 3.14096 3.14096 Created orthogonal box = (0 0 0) to (31.4096 31.4096 31.4096) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000308037 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 30987.6314776899 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.658 | 6.658 | 6.658 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13426.69 -13426.69 -13507.605 -13507.605 313.15 313.15 30987.631 30987.631 2789.1127 2789.1127 1000 -13346.757 -13346.757 -13426.702 -13426.702 309.39373 309.39373 31129.26 31129.26 1880.8243 1880.8243 Loop time of 35.3078 on 1 procs for 1000 steps with 2000 atoms Performance: 2.447 ns/day, 9.808 hours/ns, 28.322 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 | 34.987 | 34.987 | 34.987 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1233 | 0.1233 | 0.1233 | 0.0 | 0.35 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.1836 | 0.1836 | 0.1836 | 0.0 | 0.52 Other | | 0.01429 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 820000 ave 820000 max 820000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 820000 Ave neighs/atom = 410 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13346.757 -13346.757 -13426.702 -13426.702 309.39373 309.39373 31129.26 31129.26 1880.8243 1880.8243 2000 -13348.837 -13348.837 -13431.753 -13431.753 320.89334 320.89334 31183.47 31183.47 -2192.6319 -2192.6319 Loop time of 35.4944 on 1 procs for 1000 steps with 2000 atoms Performance: 2.434 ns/day, 9.860 hours/ns, 28.173 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.147 | 35.147 | 35.147 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13993 | 0.13993 | 0.13993 | 0.0 | 0.39 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.19371 | 0.19371 | 0.19371 | 0.0 | 0.55 Other | | 0.01418 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 816390 ave 816390 max 816390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816390 Ave neighs/atom = 408.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13348.837 -13348.837 -13431.753 -13431.753 320.89334 320.89334 31183.47 31183.47 -2192.6319 -2192.6319 3000 -13377.539 -13377.539 -13459.792 -13459.792 318.32774 318.32774 31206.868 31206.868 -2075.4466 -2075.4466 Loop time of 40.7655 on 1 procs for 1000 steps with 2000 atoms Performance: 2.119 ns/day, 11.324 hours/ns, 24.531 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.245 | 40.245 | 40.245 | 0.0 | 98.72 Neigh | 0.084397 | 0.084397 | 0.084397 | 0.0 | 0.21 Comm | 0.17005 | 0.17005 | 0.17005 | 0.0 | 0.42 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.23226 | 0.23226 | 0.23226 | 0.0 | 0.57 Other | | 0.03417 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8512 ave 8512 max 8512 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: 815504 ave 815504 max 815504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815504 Ave neighs/atom = 407.752 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13377.539 -13377.539 -13459.792 -13459.792 318.32774 318.32774 31206.868 31206.868 -2075.4466 -2075.4466 4000 -13383.264 -13383.264 -13460.025 -13460.025 297.07076 297.07076 31196.513 31196.513 -952.3002 -952.3002 Loop time of 41.488 on 1 procs for 1000 steps with 2000 atoms Performance: 2.083 ns/day, 11.524 hours/ns, 24.103 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 | 41.044 | 41.044 | 41.044 | 0.0 | 98.93 Neigh | 0.036192 | 0.036192 | 0.036192 | 0.0 | 0.09 Comm | 0.10951 | 0.10951 | 0.10951 | 0.0 | 0.26 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.26413 | 0.26413 | 0.26413 | 0.0 | 0.64 Other | | 0.03415 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8455 ave 8455 max 8455 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: 816804 ave 816804 max 816804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816804 Ave neighs/atom = 408.402 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13383.264 -13383.264 -13460.025 -13460.025 297.07076 297.07076 31196.513 31196.513 -952.3002 -952.3002 5000 -13378.327 -13378.327 -13457.91 -13457.91 307.99484 307.99484 31194.601 31194.601 -176.60802 -176.60802 Loop time of 46.7473 on 1 procs for 1000 steps with 2000 ato Performance: 1.859 ns/day, 12.907 hours/ns, 21.521 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.022 | 46.022 | 46.022 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18896 | 0.18896 | 0.18896 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.222 | 0.222 | 0.222 | 0.0 | 0.48 Other | | 0.03415 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8511 ave 8511 max 8511 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: 815690 ave 815690 max 815690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815690 Ave neighs/atom = 407.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.986373866254, Press = 18.6685099659485 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13406.24 -13406.24 -13470.96 -13470.96 250.47412 250.47412 31157.308 31157.308 941.96017 941.96017 6000 -13405.707 -13405.707 -13469.869 -13469.869 248.31642 248.31642 31151.605 31151.605 1299.1504 1299.1504 Loop time of 47.878 on 1 procs for 1000 steps with 2000 atoms Performance: 1.805 ns/day, 13.299 hours/ns, 20.886 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.478 | 47.478 | 47.478 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069655 | 0.069655 | 0.069655 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27612 | 0.27612 | 0.27612 | 0.0 | 0.58 Other | | 0.0542 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 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: 816850 ave 816850 max 816850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816850 Ave neighs/atom = 408.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.533538529431, Press = -34.7648480765213 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13405.707 -13405.707 -13469.869 -13469.869 248.31642 248.31642 31151.605 31151.605 1299.1504 1299.1504 7000 -13403.876 -13403.876 -13471.976 -13471.976 263.5552 263.5552 31192.758 31192.758 -2277.0077 -2277.0077 Loop time of 46.8018 on 1 procs for 1000 steps with 2000 atoms Performance: 1.846 ns/day, 13.000 hours/ns, 21.367 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.162 | 46.162 | 46.162 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18051 | 0.18051 | 0.18051 | 0.0 | 0.39 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.32512 | 0.32512 | 0.32512 | 0.0 | 0.69 Other | | 0.1343 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 00 0 0 0 Nghost: 8475 ave 8475 max 8475 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: 814680 ave 814680 max 814680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814680 Ave neighs/atom = 407.34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.586715133843, Press = -15.8618362734986 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13384.758 -13384.758 -13461.56 -13461.56 297.2305 297.2305 31215.232 31215.232 -2375.1491 -2375.1491 8000 -13384.501 -13384.501 -13458.771 -13458.771 287.4347 287.4347 31184.391 31184.391 100.8977 100.8977 Loop time of 46.5633 on 1 procs for 1000 steps with 2000 atoms Performance: 1.856 ns/day, 12.934 hours/ns, 21.476 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.195 | 46.195 | 46.195 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10887 | 0.10887 | 0.10887 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.22505 | 0.22505 | 0.22505 | 0.0 | 0.48 Other | | 0.03407 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8467 ave 8467 max 8467 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: 814864 ave 814864 max 814864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814864 Ave neighs/atom = 407.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.618782932205, Press = -4.98515853155506 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13384.501 -13384.501 -13458.771 -13458.771 287.4347 287.4347 31184.391 31184.391 100.8977 100.8977 9000 -13385.737 -13385.737 -13461.785 -13461.785 294.31371 294.31371 31155.208 31155.208 3024.4004 3024.4004 Loop time of 44.752 on 1 procs for 1000 steps with 2000 atoms Performance: 1.931 ns/day, 12.431 hours/ns, 22.345 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.415 | 44.415 | 44.415 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088815 | 0.088815 | 0.088815 | 0.0 | 0.20 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.184 | 0.184 | 0.184 | 0.0 | 0.41 Other | | 0.06391 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8508 ave 8508 max 8508 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: 814868 ave 814868 max 814868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814868 Ave neighs/atom = 407.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.426641806087, Press = 3.10169658836991 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13385.737 -13385.737 -13461.785 -13461.785 294.31371 294.31371 31155.208 31155.208 3024.4004 3024.4004 10000 -13382.671 -13382.671 -13457.869 -13457.869 291.02432 291.02432 31155.096 31155.096 2976.7068 2976.7068 Loop time of 40.3722 on 1 procs for 1000 steps with 2000 atoms Performance: 2.140 ns/day, 11.214 hours/ns, 24.770 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.974 | 39.974 | 39.974 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09915 | 0.09915 | 0.09915 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24537 | 0.24537 | 0.24537 | 0.0 | 0.61 Other | | 0.05401 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8468 ave 8468 max 8468 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: 817134 ave 817134 max 817134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817134 Ave neighs/atom = 408.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.485150879397, Press = 8.3032141654978 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13382.671 -13382.671 -13457.869 -13457.869 291.02432 291.02432 31155.096 31155.096 2976.7068 2976.7068 11000 -13383.449 -13383.449 -13460.288 -13460.288 297.37329 297.37329 31190.452 31190.452 41.532051 41.532051 Loop time of 36.7295 on 1 procs for 1000 steps with 2000 atoms Performance: 2.352 ns/day, 10.203 hours/ns, 27.226 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.401 | 36.401 | 36.401 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16937 | 0.16937 | 0.16937 | 0.0 | 0.46 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.14564 | 0.14564 | 0.14564 | 0.0 | 0.40 Other | | 0.01392 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 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: 816452 ave 816452 max 816452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816452 Ave neighs/atom = 408.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.421066779779, Press = 10.3203918241783 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13383.449 -13383.449 -13460.288 -13460.288 297.37329 297.37329 31190.452 31190.452 41.532051 41.532051 12000 -13381.907 -13381.907 -13459.06 -13459.06 298.58966 298.58966 31195.422 31195.422 -611.4929 -611.4929 Loop time of 37.5953 on 1 procs for 1000 steps with 2000 atoms Performance: 2.298 ns/day, 10.443 hours/ns, 26.599 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 | 37.256 | 37.256 | 37.256 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12901 | 0.12901 | 0.12901 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15537 | 0.15537 | 0.15537 | 0.0 | 0.41 Other | | 0.05464 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 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: 816224 ave 816224 max 816224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816224 Ave neighs/atom = 408.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.731235173881, Press = 7.97032234873282 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13381.907 -13381.907 -13459.06 -13459.06 298.58966 298.58966 31195.422 31195.422 -611.4929 -611.4929 13000 -13386.925 -13386.925 -13462.416 -13462.416 292.15569 292.15569 31227.176 31227.176 -3696.5903 -3696.5903 Loop time of 38.5492 on 1 procs for 1000 steps with 2000 atoms Performance: 2.241 ns/day, 10.708 hours/ns, 25.941 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.242 | 38.242 | 38.242 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088699 | 0.088699 | 0.088699 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18508 | 0.18508 | 0.18508 | 0.0 | 0.48 Other | | 0.03381 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8495 ave 8495 max 8495 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: 815104 ave 815104 max 815104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815104 Ave neighs/atom = 407.552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.656152692316, Press = 4.94178087700854 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13386.925 -13386.925 -13462.416 -13462.416 292.15569 292.15569 31227.176 31227.176 -3696.5903 -3696.5903 14000 -13385.336 -13385.336 -13461.729 -13461.729 295.64835 295.64835 31236.595 31236.595 -4506.145 -4506.145 Loop time of 37.6138 on 1 procs for 1000 steps with 2000 atoms Performance: 2.297 ns/day, 10.448 hours/ns, 26.586 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 | 37.384 | 37.384 | 37.384 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06881 | 0.06881 | 0.06881 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14674 | 0.14674 | 0.14674 | 0.0 | 0.39 Other | | 0.01375 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 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: 814368 ave 814368 max 814368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814368 Ave neighs/atom = 407.184 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.784013275555, Press = -2.45227282848716 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13385.336 -13385.336 -13461.729 -13461.729 295.64835 295.64835 31236.595 31236.595 -4506.145 -4506.145 15000 -13383.549 -13383.549 -13462.126 -13462.126 304.10256 304.10256 31202.298 31202.298 -1564.9061 -1564.9061 Loop time of 37.947 on 1 procs for 1000 steps with 2000 atoms Performance: 2.277 ns/day, 10.541 hours/ns, 26.353 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.659 | 37.659 | 37.659 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14891 | 0.14891 | 0.14891 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1049 | 0.1049 | 0.1049 | 0.0 | 0.28 Other | | 0.03374 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 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: 814162 ave 814162 max 814162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814162 Ave neighs/atom = 407.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888373934818, Press = -1.62420100269789 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13383.549 -13383.549 -13462.126 -13462.126 304.10256 304.10256 31202.298 31202.298 -1564.9061 -1564.9061 16000 -13388.115 -13388.115 -13462.542 -13462.542 288.03878 288.03878 31182.057 31182.057 493.44885 493.44885 Loop time of 36.238 on 1 procs for 1000 steps with 2000 atoms Performance: 2.384 ns/day, 10.066 hours/ns, 27.595 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 | 35.89 | 35.89 | 35.89 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10873 | 0.10873 | 0.10873 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22513 | 0.22513 | 0.22513 | 0.0 | 0.62 Other | | 0.0142 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 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: 814852 ave 814852 max 814852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814852 Ave neighs/atom = 407.426 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924488933565, Press = 0.128627267972498 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13388.115 -13388.115 -13462.542 -13462.542 288.03878 288.03878 31182.057 31182.057 493.44885 493.44885 17000 -13380.513 -13380.513 -13457.619 -13457.619 298.4082 298.4082 31171.427 31171.427 1686.3907 1686.3907 Loop time of 39.1172 on 1 procs for 1000 steps with 2000 atoms Performance: 2.209 ns/day, 10.866 hours/ns, 25.564 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.739 | 38.739 | 38.739 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088816 | 0.088816 | 0.088816 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24515 | 0.24515 | 0.24515 | 0.0 | 0.63 Other | | 0.04398 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8469 ave 8469 max 8469 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: 816074 ave 816074 max 816074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816074 Ave neighs/atom = 408.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.03577284756, Press = 0.615184067957003 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13380.513 -13380.513 -13457.619 -13457.619 298.4082 298.4082 31171.427 31171.427 1686.3907 1686.3907 18000 -13384.764 -13384.764 -13460.877 -13460.877 294.56445 294.56445 31173.875 31173.875 1344.7449 1344.7449 Loop time of 36.0242 on 1 procs for 1000 steps with 2000 atoms Performance: 2.398 ns/day, 10.007 hours/ns, 27.759 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.668 | 35.668 | 35.668 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10722 | 0.10722 | 0.10722 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19496 | 0.19496 | 0.19496 | 0.0 | 0.54 Other | | 0.05391 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8498 ave 8498 max 8498 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: 815304 ave 815304 max 815304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815304 Ave neighs/atom = 407.652 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.114553293204, Press = 1.48929983548145 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13384.764 -13384.764 -13460.877 -13460.877 294.56445 294.56445 31173.875 31173.875 1344.7449 1344.7449 19000 -13389.317 -13389.317 -13463.354 -13463.354 286.5316 286.5316 31143.696 31143.696 3564.8592 3564.8592 Loop time of 36.8377 on 1 procs for 1000 steps with 2000 atoms Performance: 2.345 ns/day, 10.233 hours/ns, 27.146 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.499 | 36.499 | 36.499 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.129 | 0.129 | 0.129 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19531 | 0.19531 | 0.19531 | 0.0 | 0.53 Other | | 0.01395 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 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: 816514 ave 816514 max 816514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816514 Ave neighs/atom = 408.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.111466219547, Press = 3.41369662327478 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13389.317 -13389.317 -13463.354 -13463.354 286.5316 286.5316 31143.696 31143.696 3564.8592 3564.8592 20000 -13385.397 -13385.397 -13462.609 -13462.609 298.81839 298.81839 31155.69 31155.69 2840.3907 2840.3907 Loop time of 37.2439 on 1 procs for 1000 steps with 2000 atoms Performance: 2.320 ns/day, 10.346 hours/ns, 26.850 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 | 36.975 | 36.975 | 36.975 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089128 | 0.089128 | 0.089128 | 0.0 | 0.24 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16597 | 0.16597 | 0.16597 | 0.0 | 0.45 Other | | 0.0138 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 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: 816346 ave 816346 max 816346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816346 Ave neighs/atom = 408.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.901190601406, Press = 6.14828648653547 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13385.397 -13385.397 -13462.609 -13462.609 298.81839 298.81839 31155.69 31155.69 2840.3907 2840.3907 21000 -13385.275 -13385.275 -13461.22 -13461.22 293.9176 293.9176 31191.223 31191.223 -296.34507 -296.34507 Loop time of 34.0567 on 1 procs for 1000 steps with 2000 atoms Performance: 2.537 ns/day, 9.460 hours/ns, 29.363 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.789 | 33.789 | 33.789 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069066 | 0.069066 | 0.069066 | 0.0 | 0.20 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12527 | 0.12527 | 0.12527 | 0.0 | 0.37 Other | | 0.07384 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8474 ave 8474 max 8474 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: 816802 ave 816802 max 816802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816802 Ave neighs/atom = 408.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.019177424967, Press = 4.523630909882 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13385.275 -13385.275 -13461.22 -13461.22 293.9176 293.9176 31191.223 31191.223 -296.34507 -296.34507 22000 -13384.756 -13384.756 -13461.847 -13461.847 298.35175 298.35175 31196.327 31196.327 -770.03046 -770.03046 Loop time of 31.3388 on 1 procs for 1000 steps with 2000 atoms Performance: 2.757 ns/day, 8.705 hours/ns, 31.909 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.13 | 31.13 | 31.13 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088809 | 0.088809 | 0.088809 | 0.0 | 0.28 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.10651 | 0.10651 | 0.10651 | 0.0 | 0.34 Other | | 0.01386 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8487 ave 8487 max 8487 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: 815696 ave 815696 max 815696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815696 Ave neighs/atom = 407.848 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.028869394508, Press = 2.36186260778726 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13384.756 -13384.756 -13461.847 -13461.847 298.35175 298.35175 31196.327 31196.327 -770.03046 -770.03046 23000 -13388.063 -13388.063 -13462.242 -13462.242 287.07899 287.07899 31197.45 31197.45 -1127.7672 -1127.7672 Loop time of 25.9274 on 1 procs for 1000 steps with 2000 atoms Performance: 3.332 ns/day, 7.202 hours/ns, 38.569 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.695 | 25.695 | 25.695 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068325 | 0.068325 | 0.068325 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15048 | 0.15048 | 0.15048 | 0.0 | 0.58 Other | | 0.01401 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 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: 815284 ave 815284 max 815284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815284 Ave neighs/atom = 407.642 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.066260785716, Press = 0.739129437688172 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13388.063 -13388.063 -13462.242 -13462.242 287.07899 287.07899 31197.45 31197.45 -1127.7672 -1127.7672 24000 -13383.657 -13383.657 -13459.358 -13459.358 292.97069 292.97069 31186.19 31186.19 268.29327 268.29327 Loop time of 30.8653 on 1 procs for 1000 steps with 2000 atoms Performance: 2.799 ns/day, 8.574 hours/ns, 32.399 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.597 | 30.597 | 30.597 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12922 | 0.12922 | 0.12922 | 0.0 | 0.42 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.12524 | 0.12524 | 0.12524 | 0.0 | 0.41 Other | | 0.01384 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8488 ave 8488 max 8488 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: 815506 ave 815506 max 815506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815506 Ave neighs/atom = 407.753 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.02021476566, Press = 0.888227979021438 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13383.657 -13383.657 -13459.358 -13459.358 292.97069 292.97069 31186.19 31186.19 268.29327 268.29327 25000 -13388.475 -13388.475 -13462.77 -13462.77 287.52751 287.52751 31198.648 31198.648 -1216.1947 -1216.1947 Loop time of 28.1052 on 1 procs for 1000 steps with 2000 atoms Performance: 3.074 ns/day, 7.807 hours/ns, 35.581 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.838 | 27.838 | 27.838 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068619 | 0.068619 | 0.068619 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18526 | 0.18526 | 0.18526 | 0.0 | 0.66 Other | | 0.0137 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 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: 815480 ave 815480 max 815480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815480 Ave neighs/atom = 407.74 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888655898612, Press = 0.759604192864818 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13388.475 -13388.475 -13462.77 -13462.77 287.52751 287.52751 31198.648 31198.648 -1216.1947 -1216.1947 26000 -13382.588 -13382.588 -13460.386 -13460.386 301.08668 301.08668 31194.445 31194.445 -556.47276 -556.47276 Loop time of 27.1249 on 1 procs for 1000 steps with 2000 atoms Performance: 3.185 ns/day, 7.535 hours/ns, 36.866 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.898 | 26.898 | 26.898 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068056 | 0.068056 | 0.068056 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14506 | 0.14506 | 0.14506 | 0.0 | 0.53 Other | | 0.01368 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8468 ave 8468 max 8468 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: 815448 ave 815448 max 815448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815448 Ave neighs/atom = 407.724 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.875600560023, Press = 0.417984056809064 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13382.588 -13382.588 -13460.386 -13460.386 301.08668 301.08668 31194.445 31194.445 -556.47276 -556.47276 27000 -13386.913 -13386.913 -13462.211 -13462.211 291.41173 291.41173 31165.197 31165.197 1947.4551 1947.4551 Loop time of 28.5402 on 1 procs for 1000 steps with 2000 atoms Performance: 3.027 ns/day, 7.928 hours/ns, 35.038 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.302 | 28.302 | 28.302 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10867 | 0.10867 | 0.10867 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11568 | 0.11568 | 0.11568 | 0.0 | 0.41 Other | | 0.01392 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 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: 815332 ave 815332 max 815332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815332 Ave neighs/atom = 407.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.966043377107, Press = -0.837526258623709 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13386.913 -13386.913 -13462.211 -13462.211 291.41173 291.41173 31165.197 31165.197 1947.4551 1947.4551 28000 -13383.689 -13383.689 -13461.338 -13461.338 300.51192 300.51192 31145.16 31145.16 4050.1126 4050.1126 Loop time of 26.4906 on 1 procs for 1000 steps with 2000 atoms Performance: 3.262 ns/day, 7.358 hours/ns, 37.749 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.313 | 26.313 | 26.313 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048596 | 0.048596 | 0.048596 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11475 | 0.11475 | 0.11475 | 0.0 | 0.43 Other | | 0.01392 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8472 ave 8472 max 8472 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: 816672 ave 816672 max 816672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816672 Ave neighs/atom = 408.336 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.935502477367, Press = 1.80577560712002 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13383.689 -13383.689 -13461.338 -13461.338 300.51192 300.51192 31145.16 31145.16 4050.1126 4050.1126 29000 -13381.868 -13381.868 -13457.57 -13457.57 292.97504 292.97504 31171.207 31171.207 1956.0561 1956.0561 Loop time of 27.0102 on 1 procs for 1000 steps with 2000 atoms Performance: 3.199 ns/day, 7.503 hours/ns, 37.023 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 | 26.802 | 26.802 | 26.802 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088368 | 0.088368 | 0.088368 | 0.0 | 0.33 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.10624 | 0.10624 | 0.10624 | 0.0 | 0.39 Other | | 0.01378 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8493 ave 8493 max 8493 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: 816834 ave 816834 max 816834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816834 Ave neighs/atom = 408.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.933924118467, Press = 2.70452045682772 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13381.868 -13381.868 -13457.57 -13457.57 292.97504 292.97504 31171.207 31171.207 1956.0561 1956.0561 30000 -13385.979 -13385.979 -13458.954 -13458.954 282.42227 282.42227 31182.08 31182.08 945.19116 945.19116 Loop time of 24.5535 on 1 procs for 1000 steps with 2000 atoms Performance: 3.519 ns/day, 6.820 hours/ns, 40.727 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.366 | 24.366 | 24.366 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06828 | 0.06828 | 0.06828 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10514 | 0.10514 | 0.10514 | 0.0 | 0.43 Other | | 0.01369 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 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: 815974 ave 815974 max 815974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815974 Ave neighs/atom = 407.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.043762988805, Press = 1.78595310617538 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13385.979 -13385.979 -13458.954 -13458.954 282.42227 282.42227 31182.08 31182.08 945.19116 945.19116 31000 -13384.485 -13384.485 -13459.843 -13459.843 291.64327 291.64327 31188.089 31188.089 108.94695 108.94695 Loop time of 31.8596 on 1 procs for 1000 steps with 2000 atoms Performance: 2.712 ns/day, 8.850 hours/ns, 31.388 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 | 31.643 | 31.643 | 31.643 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058035 | 0.058035 | 0.058035 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14503 | 0.14503 | 0.14503 | 0.0 | 0.46 Other | | 0.01353 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 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: 815634 ave 815634 max 815634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815634 Ave neighs/atom = 407.817 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.062542581965, Press = 1.70637933 = -1.95128544451558 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13396.686 -13396.686 -13467.099 -13467.099 272.50643 272.50643 31204.326 31204.326 -2433.5045 -2433.5045 32000 -13394.098 -13394.098 -13465.225 -13465.225 275.27104 275.27104 31122.779 31122.779 5319.1544 5319.1544 Loop time of 31.844 on 1 procs for 1000 steps with 2000 atoms Performance: 2.713 ns/day, 8.846 hours/ns, 31.403 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 | 31.546 | 31.546 | 31.546 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098838 | 0.098838 | 0.098838 | 0.0 | 0.31 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.18528 | 0.18528 | 0.18528 | 0.0 | 0.58 Other | | 0.01351 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 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: 814838 ave 814838 max 814838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814838 Ave neighs/atom = 407.419 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.436000534521, Press = -1.2935685222592 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13394.098 -13394.098 -13465.225 -13465.225 275.27104 275.27104 31122.779 31122.779 5319.1544 5319.1544 33000 -13395.553 -13395.553 -13466.144 -13466.144 273.19547 273.19547 31205.377 31205.377 -2334.7899 -2334.7899 Loop time of 31.0828 on 1 procs for 1000 steps with 2000 atoms Performance: 2.780 ns/day, 8.634 hours/ns, 32.172 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.816 | 30.816 | 30.816 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10811 | 0.10811 | 0.10811 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14521 | 0.14521 | 0.14521 | 0.0 | 0.47 Other | | 0.01344 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8494 ave 8494 max 8494 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: 817468 ave 817468 max 817468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817468 Ave neighs/atom = 408.734 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.50368249168, Press = -1.22862640363198 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13395.553 -13395.553 -13466.144 -13466.144 273.19547 273.19547 31205.377 31205.377 -2334.7899 -2334.7899 34000 -13393.77 -13393.77 -13466.645 -13466.645 282.0335 282.0335 31164.766 31164.766 1282.2126 1282.2126 Loop time of 28.8731 on 1 procs for 1000 steps with 2000 atoms Performance: 2.992 ns/day, 8.020 hours/ns, 34.634 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 | 28.525 | 28.525 | 28.525 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1079 | 0.1079 | 0.1079 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18662 | 0.18662 | 0.18662 | 0.0 | 0.65 Other | | 0.05347 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8487 ave 8487 max 8487 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: 814904 ave 814904 max 814904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814904 Ave neighs/atom = 407.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.500038045662, Press = -1.7436624652748 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13393.77 -13393.77 -13466.645 -13466.645 282.0335 282.0335 31164.766 31164.766 1282.2126 1282.2126 35000 -13396.947 -13396.947 -13468.314 -13468.314 276.19534 276.19534 31185.97 31185.97 -977.26863 -977.26863 Loop time of 27.438 on 1 procs for 1000 steps with 2000 atoms Performance: 3.149 ns/day, 7.622 hours/ns, 36.446 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.188 | 27.188 | 27.188 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070132 | 0.070132 | 0.070132 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16587 | 0.16587 | 0.16587 | 0.0 | 0.60 Other | | 0.01346 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 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: 816272 ave 816272 max 816272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816272 Ave neighs/atom = 408.136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.491750119177, Press = -1.37284447327623 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13396.947 -13396.947 -13468.314 -13468.314 276.19534 276.19534 31185.97 31185.97 -977.26863 -977.26863 36000 -13396.21 -13396.21 -13467.03 -13467.03 274.08208 274.08208 31178.036 31178.036 -74.048774 -74.048774 Loop time of 27.4232 on 1 procs for 1000 steps with 2000 atoms Performance: 3.151 ns/day, 7.618 hours/ns, 36.465 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.177 | 27.177 | 27.177 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087397 | 0.087397 | 0.087397 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14493 | 0.14493 | 0.14493 | 0.0 | 0.53 Other | | 0.01341 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 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: 815672 ave 815672 max 815672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815672 Ave neighs/atom = 407.836 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.475253998563, Press = -1.68533428906661 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13396.21 -13396.21 -13467.03 -13467.03 274.08208 274.08208 31178.036 31178.036 -74.048774 -74.048774 37000 -13394.455 -13394.455 -13466.141 -13466.141 277.43511 277.43511 31189.112 31189.112 -1026.0749 -1026.0749 Loop time of 26.7448 on 1 procs for 1000 steps with 2000 atoms Performance: 3.231 ns/day, 7.429 hours/ns, 37.390 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 | 26.537 | 26.537 | 26.537 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067676 | 0.067676 | 0.067676 | 0.0 | 0.25 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.12653 | 0.12653 | 0.12653 | 0.0 | 0.47 Other | | 0.01335 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 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: 815796 ave 815796 max 815796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815796 Ave neighs/atom = 407.898 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.503998333468, Press = -0.774807259132249 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13394.455 -13394.455 -13466.141 -13466.141 277.43511 277.43511 31189.112 31189.112 -1026.0749 -1026.0749 38000 -13396.842 -13396.842 -13467.007 -13467.007 271.54767 271.54767 31178.255 31178.255 -70.602737 -70.602737 Loop time of 29.9419 on 1 procs for 1000 steps with 2000 atoms Performance: 2.886 ns/day, 8.317 hours/ns, 33.398 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.616 | 29.616 | 29.616 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10775 | 0.10775 | 0.10775 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18526 | 0.18526 | 0.18526 | 0.0 | 0.62 Other | | 0.03339 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8472 ave 8472 max 8472 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: 815686 ave 815686 max 815686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815686 Ave neighs/atom = 407.843 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.454796537539, Press = -2.14761564211722 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13396.842 -13396.842 -13467.007 -13467.007 271.54767 271.54767 31178.255 31178.255 -70.602737 -70.602737 39000 -13392.822 -13392.822 -13464.377 -13464.377 276.92544 276.92544 31178.284 31178.284 311.41805 311.41805 Loop time of 29.3342 on 1 procs for 1000 steps with 2000 atoms Performance: 2.945 ns/day, 8.148 hours/ns, 34.090 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.966 | 28.966 | 28.966 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088684 | 0.088684 | 0.088684 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24591 | 0.24591 | 0.24591 | 0.0 | 0.84 Other | | 0.03353 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 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: 816000 ave 816000 max 816000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816000 Ave neighs/atom = 408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.456774745236, Press = 0.409048435580418 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13392.822 -13392.822 -13464.377 -13464.377 276.92544 276.92544 31178.284 31178.284 311.41805 311.41805 40000 -13396.165 -13396.165 -13466.484 -13466.484 272.14189 272.14189 31178.704 31178.704 -130.70981 -130.70981 Loop time of 28.3271 on 1 procs for 1000 steps with 2000 atoms Performance: 3.050 ns/day, 7.869 hours/ns, 35.302 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.14 | 28.14 | 28.14 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047627 | 0.047627 | 0.047627 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10561 | 0.10561 | 0.10561 | 0.0 | 0.37 Other | | 0.03333 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8491 ave 8491 max 8491 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: 815746 ave 815746 max 815746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815746 Ave neighs/atom = 407.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.482079652538, Press = -2.64843608832732 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13396.165 -13396.165 -13466.484 -13466.484 272.14189 272.14189 31178.704 31178.704 -130.70981 -130.70981 41000 -13394.247 -13394.247 -13465.367 -13465.367 275.23911 275.23911 31172.492 31172.492 748.80308 748.80308 Loop time of 28.6956 on 1 procs for 1000 steps with 2000 atoms Performance: 3.011 ns/day, 7.971 hours/ns, 34.849 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 | 28.49 | 28.49 | 28.49 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047521 | 0.047521 | 0.047521 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12482 | 0.12482 | 0.12482 | 0.0 | 0.43 Other | | 0.03344 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 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: 815854 ave 815854 max 815854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815854 Ave neighs/atom = 407.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.538272804397, Press = 0.0109611810457213 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13394.247 -13394.247 -13465.367 -13465.367 275.23911 275.23911 31172.492 31172.492 748.80308 748.80308 42000 -13394.961 -13394.961 -13464.64 -13464.64 269.66261 269.66261 31177.409 31177.409 190.38502 190.38502 Loop time of 30.0262 on 1 procs for 1000 steps with 2000 atoms Performance: 2.877 ns/day, 8.341 hours/ns, 33.304 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 | 29.8 | 29.8 | 29.8 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087404 | 0.087404 | 0.087404 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12545 | 0.12545 | 0.12545 | 0.0 | 0.42 Other | | 0.01333 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8454 ave 8454 max 8454 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: 816142 ave 816142 max 816142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816142 Ave neighs/atom = 408.071 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.516966573087, Press = -1.87388047308484 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13394.961 -13394.961 -13464.64 -13464.64 269.66261 269.66261 31177.409 31177.409 190.38502 190.38502 43000 -13397.701 -13397.701 -13467.38 -13467.38 269.66351 269.66351 31172.987 31172.987 409.19594 409.19594 Loop time of 28.2553 on 1 procs for 1000 steps with 2000 atoms Performance: 3.058 ns/day, 7.849 hours/ns, 35.392 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.969 | 27.969 | 27.969 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068026 | 0.068026 | 0.068026 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18504 | 0.18504 | 0.18504 | 0.0 | 0.65 Other | | 0.03349 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 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: 815642 ave 815642 max 815642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815642 Ave neighs/atom = 407.821 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.515234353431, Press = -0.968788095118986 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13397.701 -13397.701 -13467.38 -13467.38 269.66351 269.66351 31172.987 31172.987 409.19594 409.19594 44000 -13394.565 -13394.565 -13466.543 -13466.543 278.55899 278.55899 31172.307 31172.307 528.98188 528.98188 Loop time of 33.7484 on 1 procs for 1000 steps with 2000 atoms Performance: 2.560 ns/day, 9.375 hours/ns, 29.631 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.462 | 33.462 | 33.462 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12849 | 0.12849 | 0.12849 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14392 | 0.14392 | 0.14392 | 0.0 | 0.43 Other | | 0.01345 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 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: 816128 ave 816128 max 816128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816128 Ave neighs/atom = 408.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.442314947483, Press = -0.744288885003981 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13394.565 -13394.565 -13466.543 -13466.543 278.55899 278.55899 31172.307 31172.307 528.98188 528.98188 45000 -13399.268 -13399.268 -13466.605 -13466.605 260.60088 260.60088 31195.599 31195.599 -1771.3423 -1771.3423 Loop time of 34.8908 on 1 procs for 1000 steps with 2000 atoms Performance: 2.476 ns/day, 9.692 hours/ns, 28.661 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.527 | 34.527 | 34.527 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12856 | 0.12856 | 0.12856 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22148 | 0.22148 | 0.22148 | 0.0 | 0.63 Other | | 0.01358 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 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: 816176 ave 816176 max 816176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816176 Ave neighs/atom = 408.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.410301297946, Press = -0.81742271386746 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13399.268 -13399.268 -13466.605 -13466.605 260.60088 260.60088 31195.599 31195.599 -1771.3423 -1771.3423 46000 -13394.423 -13394.423 -13464.737 -13464.737 272.12512 272.12512 31151.852 31151.852 2661.1181 2661.1181 Loop time of 33.303 on 1 procs for 1000 steps with 2000 atoms Performance: 2.594 ns/day, 9.251 hours/ns, 30.027 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 | 32.913 | 32.913 | 32.913 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12843 | 0.12843 | 0.12843 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24746 | 0.24746 | 0.24746 | 0.0 | 0.74 Other | | 0.01367 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8464 ave 8464 max 8464 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: 815424 ave 815424 max 815424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815424 Ave neighs/atom = 407.712 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.366703198384, Press = -1.89627796255263 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13394.423 -13394.423 -13464.737 -13464.737 272.12512 272.12512 31151.852 31151.852 2661.1181 2661.1181 47000 -13391.945 -13391.945 -13464.87 -13464.87 282.22744 282.22744 31200.725 31200.725 -1771.9624 -1771.9624 Loop time of 34.1882 on 1 procs for 1000 steps with 2000 atoms Performance: 2.527 ns/day, 9.497 hours/ns, 29.250 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.91 | 33.91 | 33.91 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088298 | 0.088298 | 0.088298 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15662 | 0.15662 | 0.15662 | 0.0 | 0.46 Other | | 0.03358 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 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: 816416 ave 816416 max 816416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816416 Ave neighs/atom = 408.208 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.3635501252, Press = 0.138597158845872 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13391.945 -13391.945 -13464.87 -13464.87 282.22744 282.22744 31200.725 31200.725 -1771.9624 -1771.9624 48000 -13395.667 -13395.667 -13464.455 -13464.455 266.21937 266.21937 31154.588 31154.588 2332.1947 2332.1947 Loop time of 31.6648 on 1 procs for 1000 steps with 2000 atoms Performance: 2.729 ns/day, 8.796 hours/ns, 31.581 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.295 | 31.295 | 31.295 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1685 | 0.1685 | 0.1685 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16806 | 0.16806 | 0.16806 | 0.0 | 0.53 Other | | 0.03363 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8464 ave 8464 max 8464 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: 815368 ave 815368 max 815368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815368 Ave neighs/atom = 407.684 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.431664660416, Press = -1.58705842867692 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13395.667 -13395.667 -13464.455 -13464.455 266.21937 266.21937 31154.588 31154.588 2332.1947 2332.1947 49000 -13394.44 -13394.44 -13466.456 -13466.456 278.70829 278.70829 31188.97 31188.97 -933.8339 -933.8339 Loop time of 32.2404 on 1 procs for 1000 steps with 2000 atoms Performance: 2.680 ns/day, 8.956 hours/ns, 31.017 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 | 31.95 | 31.95 | 31.95 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088635 | 0.088635 | 0.088635 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18767 | 0.18767 | 0.18767 | 0.0 | 0.58 Other | | 0.01376 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 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: 816810 ave 816810 max 816810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816810 Ave neighs/atom = 408.405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.429193973318, Press = -0.789087019376209 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13394.44 -13394.44 -13466.456 -13466.456 278.70829 278.70829 31188.97 31188.97 -933.8339 -933.8339 50000 -13397.903 -13397.903 -13467.262 -13467.262 268.42511 268.42511 31158.633 31158.633 1673.216 1673.216 Loop time of 31.941 on 1 procs for 1000 steps with 2000 atoms Performance: 2.705 ns/day, 8.872 hours/ns, 31.308 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 | 31.632 | 31.632 | 31.632 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068411 | 0.068411 | 0.068411 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18694 | 0.18694 | 0.18694 | 0.0 | 0.59 Other | | 0.05363 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8488 ave 8488 max 8488 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: 815338 ave 815338 max 815338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815338 Ave neighs/atom = 407.669 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.380975750415, Press = -1.49098212535381 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13397.903 -13397.903 -13467.262 -13467.262 268.42511 268.42511 31158.633 31158.633 1673.216 1673.216 51000 -13394.944 -13394.944 -13466.831 -13466.831 278.20971 278.20971 31185.161 31185.161 -682.26546 -682.26546 Loop time of 32.0261 on 1 procs for 1000 steps with 2000 atoms Performance: 2.698 ns/day, 8.896 hours/ns, 31.225 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 | 31.745 | 31.745 | 31.745 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1289 | 0.1289 | 0.1289 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13826 | 0.13826 | 0.13826 | 0.0 | 0.43 Other | | 0.01373 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 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: 816608 ave 816608 max 816608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816608 Ave neighs/atom = 408.304 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.347162698883, Press = -0.80766552254119 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13394.944 -13394.944 -13466.831 -13466.831 278.20971 278.20971 31185.161 31185.161 -682.26546 -682.26546 52000 -13397.085 -13397.085 -13466.815 -13466.815 269.86415 269.86415 31171.833 31171.833 507.35671 507.35671 Loop time of 32.0362 on 1 procs for 1000 steps with 2000 atoms Performance: 2.697 ns/day, 8.899 hours/ns, 31.215 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 | 31.784 | 31.784 | 31.784 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048419 | 0.048419 | 0.048419 | 0.0 | 0.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16752 | 0.16752 | 0.16752 | 0.0 | 0.52 Other | | 0.036 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8492 ave 8492 max 8492 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: 815768 ave 815768 max 815768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815768 Ave neighs/atom = 407.884 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.288896371094, Press = -1.0832836043782 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13397.085 -13397.085 -13466.815 -13466.815 269.86415 269.86415 31171.833 31171.833 507.35671 507.35671 53000 -13397.123 -13397.123 -13467.964 -13467.964 274.16308 274.16308 31170.352 31170.352 542.77831 542.77831 Loop time of 32.1196 on 1 procs for 1000 steps with 2000 atoms Performance: 2.690 ns/day, 8.922 hours/ns, 31.134 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 | 31.798 | 31.798 | 31.798 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12895 | 0.12895 | 0.12895 | 0.0 | 0.40 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17826 | 0.17826 | 0.17826 | 0.0 | 0.56 Other | | 0.01403 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 Nghost: 8469 ave 8469 max 8469 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: 815726 ave 815726 max 815726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815726 Ave neighs/atom = 407.863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.914518888375, Press = 0.0599797054585776 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13405.131 -13405.131 -13469.071 -13469.071 247.45215 247.45215 31185.813 31185.813 -1165.3456 -1165.3456 54000 -13408.452 -13408.452 -13471.854 -13471.854 245.37226 245.37226 31177.548 31177.548 -799.42705 -799.42705 Loop time of 32.2669 on 1 procs for 1000 steps with 2000 atoms Performance: 2.678 ns/day, 8.963 hours/ns, 30.991 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.906 | 31.906 | 31.906 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12858 | 0.12858 | 0.12858 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19811 | 0.19811 | 0.19811 | 0.0 | 0.61 Other | | 0.03422 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 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: 815598 ave 815598 max 815598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815598 Ave neighs/atom = 407.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.877055928881, Press = 0.609445594666144 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13408.452 -13408.452 -13471.854 -13471.854 245.37226 245.37226 31177.548 31177.548 -799.42705 -799.42705 55000 -13407.036 -13407.036 -13471.131 -13471.131 248.05569 248.05569 31153.64 31153.64 1320.8039 1320.8039 Loop time of 29.0465 on 1 procs for 1000 steps with 2000 atoms Performance: 2.975 ns/day, 8.068 hours/ns, 34.428 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.757 | 28.757 | 28.757 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088595 | 0.088595 | 0.088595 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16697 | 0.16697 | 0.16697 | 0.0 | 0.57 Other | | 0.03404 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 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: 816044 ave 816044 max 816044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816044 Ave neighs/atom = 408.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.905260471619, Press = 0.751765241687564 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13407.036 -13407.036 -13471.131 -13471.131 248.05569 248.05569 31153.64 31153.64 1320.8039 1320.8039 56000 -13404.752 -13404.752 -13470.493 -13470.493 254.42609 254.42609 31127.679 31127.679 4041.5394 4041.5394 Loop time of 27.8378 on 1 procs for 1000 steps with 2000 atoms Performance: 3.104 ns/day, 7.733 hours/ns, 35.922 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 | 27.608 | 27.608 | 27.608 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069132 | 0.069132 | 0.069132 | 0.0 | 0.25 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.14702 | 0.14702 | 0.14702 | 0.0 | 0.53 Other | | 0.01397 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 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: 816380 ave 816380 max 816380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816380 Ave neighs/atom = 408.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.932732551959, Press = 0.144520779693853 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13404.752 -13404.752 -13470.493 -13470.493 254.42609 254.42609 31127.679 31127.679 4041.5394 4041.5394 57000 -13404.659 -13404.659 -13470.356 -13470.356 254.25159 254.25159 31155.91 31155.91 1300.6655 1300.6655 Loop time of 29.8419 on 1 procs for 1000 steps with 2000 atoms Performance: 2.895 ns/day, 8.289 hours/ns, 33.510 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.633 | 29.633 | 29.633 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068685 | 0.068685 | 0.068685 | 0.0 | 0.23 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12661 | 0.12661 | 0.12661 | 0.0 | 0.42 Other | | 0.01398 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 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: 817630 ave 817630 max 817630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817630 Ave neighs/atom = 408.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.927827201893, Press = -0.749183549320806 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13404.659 -13404.659 -13470.356 -13470.356 254.25159 254.25159 31155.91 31155.91 1300.6655 1300.6655 58000 -13406.705 -13406.705 -13471.446 -13471.446 250.55307 250.55307 31169.926 31169.926 -115.51843 -115.51843 Loop time of 29.614 on 1 procs for 1000 steps with 2000 atoms Performance: 2.918 ns/day, 8.226 hours/ns, 33.768 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.294 | 29.294 | 29.294 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06835 | 0.06835 | 0.06835 | 8 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10653 | 0.10653 | 0.10653 | 0.0 | 0.38 Other | | 0.03366 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8469 ave 8469 max 8469 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: 815080 ave 815080 max 815080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815080 Ave neighs/atom = 407.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.446403152099, Press = -1.17232111403998 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13392.826 -13392.826 -13462.564 -13462.564 269.89194 269.89194 31168.761 31168.761 1366.1019 1366.1019 59000 -13395.125 -13395.125 -13465.184 -13465.184 271.13572 271.13572 31190.259 31190.259 -799.67996 -799.67996 Loop time of 26.8863 on 1 procs for 1000 steps with 2000 atoms Performance: 3.214 ns/day, 7.468 hours/ns, 37.194 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.618 | 26.618 | 26.618 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10808 | 0.10808 | 0.10808 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1267 | 0.1267 | 0.1267 | 0.0 | 0.47 Other | | 0.03348 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 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: 816006 ave 816006 max 816006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816006 Ave neighs/atom = 408.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.423343584693, Press = -0.726950860789617 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13395.125 -13395.125 -13465.184 -13465.184 271.13572 271.13572 31190.259 31190.259 -799.67996 -799.67996 60000 -13397.297 -13397.297 -13468.087 -13468.087 273.96397 273.96397 31161.522 31161.522 1358.5174 1358.5174 Loop time of 26.582 on 1 procs for 1000 steps with 2000 atoms Performance: 3.250 ns/day, 7.384 hours/ns, 37.619 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.363 | 26.363 | 26.363 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078348 | 0.078348 | 0.078348 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12703 | 0.12703 | 0.12703 | 0.0 | 0.48 Other | | 0.01365 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 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: 815578 ave 815578 max 815578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815578 Ave neighs/atom = 407.789 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.403928904296, Press = -1.05750535524867 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13397.297 -13397.297 -13468.087 -13468.087 273.96397 273.96397 31161.522 31161.522 1358.5174 1358.5174 61000 -13394.484 -13394.484 -13466.412 -13466.412 278.37052 278.37052 31199.614 31199.614 -1903.8702 -1903.8702 Loop time of 24.4303 on 1 procs for 1000 steps with 2000 atoms Performance: 3.537 ns/day, 6.786 hours/ns, 40.933 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.151 | 24.151 | 24.151 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078156 | 0.078156 | 0.078156 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18762 | 0.18762 | 0.18762 | 0.0 | 0.77 Other | | 0.0137 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8472 ave 8472 max 8472 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: 816400 ave 816400 max 816400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816400 Ave neighs/atom = 408.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.397745332965, Press = -0.0844493050006088 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13394.484 -13394.484 -13466.412 -13466.412 278.37052 278.37052 31199.614 31199.614 -1903.8702 -1903.8702 62000 -13396.989 -13396.989 -13466.186 -13466.186 267.80117 267.80117 31171.592 31171.592 558.07241 558.07241 Loop time of 27.3767 on 1 procs for 1000 steps with 2000 atoms Performance: 3.156 ns/day, 7.605 hours/ns, 36.527 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.109 | 27.109 | 27.109 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087896 | 0.087896 | 0.087896 | 0.0 | 0.32 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16672 | 0.16672 | 0.16672 | 0.0 | 0.61 Other | | 0.01355 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8466 ave 8466 max 8466 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: 815208 ave 815208 max 815208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815208 Ave neighs/atom = 407.604 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.396945756933, Press = -1.76596764962959 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13396.989 -13396.989 -13466.186 -13466.186 267.80117 267.80117 31171.592 31171.592 558.07241 558.07241 63000 -13394.943 -13394.943 -13465.412 -13465.412 272.72248 272.72248 31178.688 31178.688 30.448243 30.448243 Loop time of 23.394 on 1 procs for 1000 steps with 2000 atoms Performance: 3.693 ns/day, 6.498 hours/ns, 42.746 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.125 | 23.125 | 23.125 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088178 | 0.088178 | 0.088178 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14688 | 0.14688 | 0.14688 | 0.0 | 0.63 Other | | 0.03352 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8486 ave 8486 max 8486 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: 816452 ave 816452 max 816452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816452 Ave neighs/atom = 408.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.434687778495, Press = 0.171864525222985 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13394.943 -13394.943 -13465.412 -13465.412 272.72248 272.72248 31178.688 31178.688 30.448243 30.448243 64000 -13396.479 -13396.479 -13466.559 -13466.559 271.21755 271.21755 31181.282 31181.282 -339.35885 -339.35885 Loop time of 25.9753 on 1 procs for 1000 steps with 2000 atoms Performance: 3.326 ns/day, 7.215 hours/ns, 38.498 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.744 | 25.744 | 25.744 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048218 | 0.048218 | 0.048218 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16766 | 0.16766 | 0.16766 | 0.0 | 0.65 Other | | 0.01494 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8493 ave 8493 max 8493 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: 816008 ave 816008 max 816008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816008 Ave neighs/atom = 408.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.452980063103, Press = -1.35276613730176 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13396.479 -13396.479 -13466.559 -13466.559 271.21755 271.21755 31181.282 31181.282 -339.35885 -339.35885 65000 -13395.159 -13395.159 -13467.507 -13467.507 279.99515 279.99515 31167.022 31167.022 940.1712 940.1712 Loop time of 22.8034 on 1 procs for 1000 steps with 2000 atoms Performance: 3.789 ns/day, 6.334 hours/ns, 43.853 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.553 | 22.553 | 22.553 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12839 | 0.12839 | 0.12839 | 0.0 | 0.56 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10803 | 0.10803 | 0.10803 | 0.0 | 0.47 Other | | 0.01344 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 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: 815922 ave 815922 max 815922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815922 Ave neighs/atom = 407.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.450903229212, Press = -0.685640888177897 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13395.159 -13395.159 -13467.507 -13467.507 279.99515 279.99515 31167.022 31167.022 940.1712 940.1712 66000 -13397.789 -13397.789 -13468.185 -13468.185 272.43928 272.43928 31196.19 31196.19 -1876.96 -1876.96 Loop time of 23.271 on 1 procs for 1000 steps with 2000 atoms Performance: 3.713 ns/day, 6.464 hours/ns, 42.972 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.082 | 23.082 | 23.082 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048074 | 0.048074 | 0.048074 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12636 | 0.12636 | 0.12636 | 0.0 | 0.54 Other | | 0.01467 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 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: 816304 ave 816304 max 816304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816304 Ave neighs/atom = 408.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.445354621737, Press = -0.877476923255864 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13397.789 -13397.789 -13468.185 -13468.185 272.43928 272.43928 31196.19 31196.19 -1876.96 -1876.96 67000 -13394.952 -13394.952 -13466.233 -13466.233 275.86206 275.86206 31170.065 31170.065 814.9782 814.9782 Loop time of 24.7463 on 1 procs for 1000 steps with 2000 atoms Performance: 3.491 ns/day, 6.874 hours/ns, 40.410 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.488 | 24.488 | 24.488 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087805 | 0.087805 | 0.087805 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1371 | 0.1371 | 0.1371 | 0.0 | 0.55 Other | | 0.03337 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 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: 815314 ave 815314 max 815314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815314 Ave neighs/atom = 407.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.43788439137, Press = -0.694616250835358 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13394.952 -13394.952 -13466.233 -13466.233 275.86206 275.86206 31170.065 31170.065 814.9782 814.9782 68000 -13396.519 -13396.519 -13467.037 -13467.037 272.91286 272.91286 31183.573 31183.573 -572.56279 -572.56279 Loop time of 25.7375 on 1 procs for 1000 steps with 2000 atoms Performance: 3.357 ns/day, 7.149 hours/ns, 38.854 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.568 | 25.568 | 25.568 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048152 | 0.048152 | 0.048152 | 0.0 | 0.19 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.10761 | 0.10761 | 0.10761 | 0.0 | 0.42 Other | | 0.01364 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 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: 816094 ave 816094 max 816094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816094 Ave neighs/atom = 408.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.432300869808, Press = -0.86032766899222 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13396.519 -13396.519 -13467.037 -13467.037 272.91286 272.91286 31183.573 31183.573 -572.56279 -572.56279 69000 -13394.83 -13394.83 -13464.064 -13464.064 267.94289 267.94289 31167.369 31167.369 1276.6399 1276.6399 Loop time of 26.3766 on 1 procs for 1000 steps with 2000 atoms Performance: 3.276 ns/day, 7.327 hours/ns, 37.912 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.092 | 26.092 | 26.092 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10343 | 0.10343 | 0.10343 | 0.0 | 0.39 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.16756 | 0.16756 | 0.16756 | 0.0 | 0.64 Other | | 0.01347 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 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: 815858 ave 815858 max 815858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815858 Ave neighs/atom = 407.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.439508387506, Press = -0.591649797204081 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13394.83 -13394.83 -13464.064 -13464.064 267.94289 267.94289 31167.369 31167.369 1276.6399 1276.6399 70000 -13392.398 -13392.398 -13464.607 -13464.607 279.45355 279.45355 31188.416 31188.416 -704.59209 -704.59209 Loop time of 28.5154 on 1 procs for 1000 steps with 2000 atoms Performance: 3.030 ns/day, 7.921 hours/ns, 35.069 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.286 | 28.286 | 28.286 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087512 | 0.087512 | 0.087512 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12852 | 0.12852 | 0.12852 | 0.0 | 0.45 Other | | 0.01339 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8492 ave 8492 max 8492 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: 816012 ave 816012 max 816012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816012 Ave neighs/atom = 408.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.46101100748, Press = -0.497657680231805 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13392.398 -13392.398 -13464.607 -13464.607 279.45355 279.45355 31188.416 31188.416 -704.59209 -704.59209 71000 -13395.239 -13395.239 -13466.729 -13466.729 276.67347 276.67347 31182.642 31182.642 -439.14047 -439.14047 Loop time of 25.5118 on 1 procs for 1000 steps with 2000 atoms Performance: 3.387 ns/day, 7.087 hours/ns, 39.198 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.278 | 25.278 | 25.278 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091329 | 0.091329 | 0.091329 | 0.0 | 0.36 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.12902 | 0.12902 | 0.12902 | 0.0 | 0.51 Other | | 0.01356 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 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: 815662 ave 815662 max 815662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815662 Ave neighs/atom = 407.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.457878527794, Press = -1.32129567695841 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13395.239 -13395.239 -13466.729 -13466.729 276.67347 276.67347 31182.642 31182.642 -439.14047 -439.14047 72000 -13394.362 -13394.362 -13465.59 -13465.59 275.65794 275.65794 31174.268 31174.268 522.99437 522.99437 Loop time of 26.8887 on 1 procs for 1000 steps with 2000 atoms Performance: 3.213 ns/day, 7.469 hours/ns, 37.190 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.662 | 26.662 | 26.662 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065464 | 0.065464 | 0.065464 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14822 | 0.14822 | 0.14822 | 0.0 | 0.55 Other | | 0.01348 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 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: 815536 ave 815536 max 815536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815536 Ave neighs/atom = 407.768 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.431439418568, Press = -0.276563417878206 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13394.362 -13394.362 -13465.59 -13465.59 275.65794 275.65794 31174.268 31174.268 522.99437 522.99437 73000 -13399.36 -13399.36 -13468.129 -13468.129 266.14624 266.14624 31178.731 31178.731 -315.6577 -315.6577 Loop time of 25.5804 on 1 procs for 1000 steps with 2000 atoms Performance: 3.378 ns/day, 7.106 hours/ns, 39.092 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.371 | 25.371 | 25.371 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06721 | 0.06721 | 0.06721 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12859 | 0.12859 | 0.12859 | 0.0 | 0.50 Other | | 0.01343 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 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: 816326 ave 816326 max 816326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816326 Ave neighs/atom = 408.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.414779950282, Press = -1.50119378939216 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13399.36 -13399.36 -13468.129 -13468.129 266.14624 266.14624 31178.731 31178.731 -315.6577 -315.6577 74000 -13394.051 -13394.051 -13464.927 -13464.927 274.2986 274.2986 31164.976 31164.976 1471.3808 1471.3808 Loop time of 26.0587 on 1 procs for 1000 steps with 2000 atoms Performance: 3.316 ns/day, 7.239 hours/ns, 38.375 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.87 | 25.87 | 25.87 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047152 | 0.047152 | 0.047152 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12836 | 0.12836 | 0.12836 | 0.0 | 0.49 Other | | 0.01325 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 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: 815570 ave 815570 max 815570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815570 Ave neighs/atom = 407.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.386132194943, Press = 0.134700187581739 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13394.051 -13394.051 -13464.927 -13464.927 274.2986 274.2986 31164.976 31164.976 1471.3808 1471.3808 75000 -13394.372 -13394.372 -13465.248 -13465.248 274.29519 274.29519 31211.55 31211.55 -2811.2887 -2811.2887 Loop time of 25.0208 on 1 procs for 1000 steps with 2000 atoms Performance: 3.453 ns/day, 6.950 hours/ns, 39.967 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.732 | 24.732 | 24.732 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10771 | 0.10771 | 0.10771 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14733 | 0.14733 | 0.14733 | 0.0 | 0.59 Other | | 0.03342 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8493 ave 8493 max 8493 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: 816358 ave 816358 max 816358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816358 Ave neighs/atom = 408.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.377605608229, Press = -1.52850819633756 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13394.372 -13394.372 -13465.248 -13465.248 274.29519 274.29519 31211.55 31211.55 -2811.2887 -2811.2887 76000 -13395.47 -13395.47 -13465.359 -13465.359 270.47766 270.47766 31161.314 31161.314 1654.1604 1654.1604 Loop time of 28.0259 on 1 procs for 1000 steps with 2000 atoms Performance: 3.083 ns/day, 7.785 hours/ns, 35.681 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.766 | 27.766 | 27.766 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077289 | 0.077289 | 0.077289 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16905 | 0.16905 | 0.16905 | 0.0 | 0.60 Other | | 0.01343 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 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: 815068 ave 815068 max 815068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815068 Ave neighs/atom = 407.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.420660121874, Press = -0.355271042699664 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13395.47 -13395.47 -13465.359 -13465.359 270.47766 270.47766 31161.314 31161.314 1654.1604 1654.1604 77000 -13393.508 -13393.508 -13466.282 -13466.282 281.64178 281.64178 31196.398 31196.398 -1489.9014 -1489.9014 Loop time of 25.9943 on 1 procs for 1000 steps with 2000 atoms Performance: 3.324 ns/day, 7.221 hours/ns, 38.470 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.616 | 25.616 | 25.616 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11692 | 0.11692 | 0.11692 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22762 | 0.22762 | 0.22762 | 0.0 | 0.88 Other | | 0.03354 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8486 ave 8486 max 8486 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: 816332 ave 816332 max 816332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816332 Ave neighs/atom = 408.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.413767009241, Press = -1.04524936100285 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13393.508 -13393.508 -13466.282 -13466.282 281.64178 281.64178 31196.398 31196.398 -1489.9014 -1489.9014 78000 -13396.248 -13396.248 -13465.408 -13465.408 267.65266 267.65266 31164.099 31164.099 1344.616 1344.616 Loop time of 27.6546 on 1 procs for 1000 steps with 2000 atoms Performance: 3.124 ns/day, 7.682 hours/ns, 36.160 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.386 | 27.386 | 27.386 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10705 | 0.10705 | 0.10705 | 0.0 | 0.39 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14782 | 0.14782 | 0.14782 | 0.0 | 0.53 Other | | 0.01328 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8489 ave 8489 max 8489 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: 815378 ave 815378 max 815378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815378 Ave neighs/atom = 407.689 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.408819393986, Press = -0.451961355534463 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13396.248 -13396.248 -13465.408 -13465.408 267.65266 267.65266 31164.099 31164.099 1344.616 1344.616 79000 -13393.59 -13393.59 -13465.953 -13465.953 280.05143 280.05143 31200.773 31200.773 -1857.2049 -1857.2049 Loop time of 27.1194 on 1 procs for 1000 steps with 2000 atoms Performance: 3.186 ns/day, 7.533 hours/ns, 36.874 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.861 | 26.861 | 26.861 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057049 | 0.057049 | 0.057049 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18798 | 0.18798 | 0.18798 | 0.0 | 0.69 Other | | 0.0134 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 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: 816134 ave 816134 max 816134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816134 Ave neighs/atom = 408.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.411732666719, Press = -1.18541073761035 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13393.59 -13393.59 -13465.953 -13465.953 280.05143 280.05143 31200.773 31200.773 -1857.2049 -1857.2049 80000 -13397.17 -13397.17 -13467.03 -13467.03 270.36758 270.36758 31141.512 31141.512 3230.5021 3230.5021 Loop time of 27.9877 on 1 procs for 1000 steps with 2000 atoms Performance: 3.087 ns/day, 7.774 hours/ns, 35.730 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.72 | 27.72 | 27.72 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10685 | 0.10685 | 0.10685 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14742 | 0.14742 | 0.14742 | 0.0 | 0.53 Other | | 0.01337 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 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: 815584 ave 815584 max 815584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815584 Ave neighs/atom = 407.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.395363138463, Press = -0.706699690425395 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13397.17 -13397.17 -13467.03 -13467.03 270.36758 270.36758 31141.512 31141.512 3230.5021 3230.5021 81000 -13395.368 -13395.368 -13465.72 -13465.72 272.27136 272.27136 31210.485 31210.485 -2855.1332 -2855.1332 Loop time of 26.0962 on 1 procs for 1000 steps with 2000 atoms Performance: 3.311 ns/day, 7.249 hours/ns, 38.320 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.815 | 25.815 | 25.815 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11835 | 0.11835 | 0.11835 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14938 | 0.14938 | 0.14938 | 0.0 | 0.57 Other | | 0.01351 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 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: 816770 ave 816770 max 816770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816770 Ave neighs/atom = 408.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.389794436386, Press = -0.659596182964034 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13395.368 -13395.368 -13465.72 -13465.72 272.27136 272.27136 31210.485 31210.485 -2855.1332 -2855.1332 82000 -13395.906 -13395.906 -13465.738 -13465.738 270.25648 270.25648 31154.828 31154.828 2300.7461 2300.7461 Loop time of 27.5984 on 1 procs for 1000 steps with 2000 atoms Performance: 3.131 ns/day, 7.666 hours/ns, 36.234 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.31 | 27.31 | 27.31 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10718 | 0.10718 | 0.10718 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14789 | 0.14789 | 0.14789 | 0.0 | 0.54 Other | | 0.03346 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8461 ave 8461 max 8461 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: 814794 ave 814794 max 814794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814794 Ave neighs/atom = 407.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.34959340725, Press = -0.992912962110322 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13395.906 -13395.906 -13465.738 -13465.738 270.25648 270.25648 31154.828 31154.828 2300.7461 2300.7461 83000 -13397.521 -13397.521 -13468.449 -13468.449 274.50044 274.50044 31194.767 31194.767 -1694.3688 -1694.3688 Loop time of 25.5329 on 1 procs for 1000 steps with 2000 atoms Performance: 3.384 ns/day, 7.092 hours/ns, 39.165 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.285 | 25.285 | 25.285 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066738 | 0.066738 | 0.066738 | 0.0 | 0.26 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12785 | 0.12785 | 0.12785 | 0.0 | 0.50 Other | | 0.05335 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 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: 816626 ave 816626 max 816626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816626 Ave neighs/atom = 408.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.34229327422, Press = -0.302594537195961 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13397.521 -13397.521 -13468.449 -13468.449 274.50044 274.50044 31194.767 31194.767 -1694.3688 -1694.3688 84000 -13393.483 -13393.483 -13465.86 -13465.86 280.10618 280.10618 31181.465 31181.465 -126.33297 -126.33297 Loop time of 22.6475 on 1 procs for 1000 steps with 2000 atoms Performance: 3.815 ns/day, 6.291 hours/ns, 44.155 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.419 | 22.419 | 22.419 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086916 | 0.086916 | 0.086916 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12775 | 0.12775 | 0.12775 | 0.0 | 0.56 Other | | 0.01347 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 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: 815584 ave 815584 max 815584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815584 Ave neighs/atom = 407.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.362178824638, Press = -0.861907327667034 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13393.483 -13393.483 -13465.86 -13465.86 280.10618 280.10618 31181.465 31181.465 -126.33297 -126.33297 85000 -13395.653 -13395.653 -13465.805 -13465.805 271.4966 271.4966 31168.279 31168.279 930.39701 930.39701 Loop time of 27.2087 on 1 procs for 1000 steps with 2000 atoms Performance: 3.175 ns/day, 7.558 hours/ns, 36.753 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.9 | 26.9 | 26.9 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10763 | 0.10763 | 0.10763 | 0.0 | 0.40 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.16794 | 0.16794 | 0.16794 | 0.0 | 0.62 Other | | 0.03344 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 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: 815784 ave 815784 max 815784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815784 Ave neighs/atom = 407.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.369428520829, Press = -0.404067492169595 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13395.653 -13395.653 -13465.805 -13465.805 271.4966 271.4966 31168.279 31168.279 930.39701 930.39701 86000 -13396.032 -13396.032 -13466.35 -13466.35 272.13706 272.13706 31184.7 31184.7 -585.79608 -585.79608 Loop time of 25.8574 on 1 procs for 1000 steps with 2000 atoms Performance: 3.341 ns/day, 7.183 hours/ns, 38.674 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.689 | 25.689 | 25.689 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047237 | 0.047237 | 0.047237 | 0.0 | 0.18 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10756 | 0.10756 | 0.10756 | 0.0 | 0.42 Other | | 0.01349 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 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: 816416 ave 816416 max 816416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816416 Ave neighs/atom = 408.208 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.40319298811, Press = -0.907373780521743 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13396.032 -13396.032 -13466.35 -13466.35 272.13706 272.13706 31184.7 31184.7 -585.79608 -585.79608 87000 -13392.92 -13392.92 -13466.405 -13466.405 284.39684 284.39684 31161.735 31161.735 1613.7936 1613.7936 Loop time of 29.7185 on 1 procs for 1000 steps with 2000 atoms Performance: 2.907 ns/day, 8.255 hours/ns, 33.649 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.43 | 29.43 | 29.43 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04699 | 0.04699 | 0.04699 | 0.0 | 0.16 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18774 | 0.18774 | 0.18774 | 0.0 | 0.63 Other | | 0.05331 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 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: 815836 ave 815836 max 815836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815836 Ave neighs/atom = 407.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.41292235696, Press = -0.684158500595445 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13392.92 -13392.92 -13466.405 -13466.405 284.39684 284.39684 31161.735 31161.735 1613.7936 1613.7936 88000 -13396.092 -13396.092 -13465.458 -13465.458 268.45184 268.45184 31206.127 31206.127 -2384.1115 -2384.1115 Loop time of 28.0559 on 1 procs for 1000 steps with 2000 atoms Performance: 3.080 ns/day, 7.793 hours/ns, 35.643 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 | 27.847 | 27.847 | 27.847 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06756 | 0.06756 | 0.06756 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12804 | 0.12804 | 0.12804 | 0.0 | 0.46 Other | | 0.01336 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 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: 816088 ave 816088 max 816088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816088 Ave neighs/atom = 408.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.410817972877, Press = -0.471298319912853 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13396.092 -13396.092 -13465.458 -13465.458 268.45184 268.45184 31206.127 31206.127 -2384.1115 -2384.1115 89000 -13396.954 -13396.954 -13467.144 -13467.144 271.64361 271.64361 31154.937 31154.937 1986.2154 1986.2154 Loop time of 29.4796 on 1 procs for 1000 steps with 2000 atoms Performance: 2.931 ns/day, 8.189 hours/ns, 33.922 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.291 | 29.291 | 29.291 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047765 | 0.047765 | 0.047765 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12719 | 0.12719 | 0.12719 | 0.0 | 0.43 Other | | 0.01332 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 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: 814820 ave 814820 max 814820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814820 Ave neighs/atom = 407.41 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.430332128528, Press = -1.08238257591283 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13396.954 -13396.954 -13467.144 -13467.144 271.64361 271.64361 31154.937 31154.937 1986.2154 1986.2154 90000 -13394.914 -13394.914 -13464.983 -13464.983 271.17552 271.17552 31184.127 31184.127 -339.97744 -339.97744 Loop time of 26.2431 on 1 procs for 1000 steps with 2000 atoms Performance: 3.292 ns/day, 7.290 hours/ns, 38.105 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.014 | 26.014 | 26.014 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10752 | 0.10752 | 0.10752 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10809 | 0.10809 | 0.10809 | 0.0 | 0.41 Other | | 0.01338 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 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: 816544 ave 816544 max 816544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816544 Ave neighs/atom = 408.272 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.423927089231, Press = -0.277836224891899 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13394.914 -13394.914 -13464.983 -13464.983 271.17552 271.17552 31184.127 31184.127 -339.97744 -339.97744 91000 -13399.355 -13399.355 -13467.272 -13467.272 262.84744 262.84744 31174.137 31174.137 144.92801 144.92801 Loop time of 28.1797 on 1 procs for 1000 steps with 2000 atoms Performance: 3.066 ns/day, 7.828 hours/ns, 35.487 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.973 | 27.973 | 27.973 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067064 | 0.067064 | 0.067064 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12672 | 0.12672 | 0.12672 | 0.0 | 0.45 Other | | 0.0133 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 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: 815758 ave 815758 max 815758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815758 Ave neighs/atom = 407.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.399130235236, Press = -0.825874432665433 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13399.355 -13399.355 -13467.272 -13467.272 262.84744 262.84744 31174.137 31174.137 144.92801 144.92801 92000 -13397.802 -13397.802 -13466.406 -13466.406 265.50433 265.50433 31171.142 31171.142 596.66617 596.66617 Loop time of 25.1535 on 1 procs for 1000 steps with 2000 atoms Performance: 3.435 ns/day, 6.987 hours/ns, 39.756 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.995 | 24.995 | 24.995 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047268 | 0.047268 | 0.047268 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.087588 | 0.087588 | 0.087588 | 0.0 | 0.35 Other | | 0.02348 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 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: 816032 ave 816032 max 816032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816032 Ave neighs/atom = 408.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.383153432524, Press = -0.396280644670917 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13397.802 -13397.802 -13466.406 -13466.406 265.50433 265.50433 31171.142 31171.142 596.66617 596.66617 93000 -13395.482 -13395.482 -13465.609 -13465.609 271.39857 271.39857 31196.92 31196.92 -1704.1072 -1704.1072 Loop time of 27.2426 on 1 procs for 1000 steps with 2000 atoms Performance: 3.172 ns/day, 7.567 hours/ns, 36.707 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.995 | 26.995 | 26.995 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06658 | 0.06658 | 0.06658 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16794 | 0.16794 | 0.16794 | 0.0 | 0.62 Other | | 0.0133 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 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: 816120 ave 816120 max 816120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816120 Ave neighs/atom = 408.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.382112716838, Press = -1.3280446093387 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13395.482 -13395.482 -13465.609 -13465.609 271.39857 271.39857 31196.92 31196.92 -1704.1072 -1704.1072 94000 -13394.831 -13394.831 -13466.682 -13466.682 278.07031 278.07031 31143.898 31143.898 3088.3532 3088.3532 Loop time of 26.1137 on 1 procs for 1000 steps with 2000 atoms Performance: 3.309 ns/day, 7.254 hours/ns, 38.294 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.845 | 25.845 | 25.845 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047182 | 0.047182 | 0.047182 | 0.0 | 0.18 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18771 | 0.18771 | 0.18771 | 0.0 | 0.72 Other | | 0.03346 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8467 ave 8467 max 8467 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: 815548 ave 815548 max 815548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815548 Ave neighs/atom = 407.774 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.376048193033, Press = -0.14953999231587 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13394.831 -13394.831 -13466.682 -13466.682 278.07031 278.07031 31143.898 31143.898 3088.3532 3088.3532 95000 -13398.26 -13398.26 -13468.865 -13468.865 273.2506 273.2506 31194.929 31194.929 -1856.7152 -1856.7152 Loop time of 26.7085 on 1 procs for 1000 steps with 2000 atoms Performance: 3.235 ns/day, 7.419 hours/ns, 37.441 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.42 | 26.42 | 26.42 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10722 | 0.10722 | 0.10722 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1478 | 0.1478 | 0.1478 | 0.0 | 0.55 Other | | 0.0334 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8484 ave 8484 max 8484 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: 816998 ave 816998 max 816998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816998 Ave neighs/atom = 408.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.362769734239, Press = -0.93332573341322 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13398.26 -13398.26 -13468.865 -13468.865 273.2506 273.2506 31194.929 31194.929 -1856.7152 -1856.7152 96000 -13395.216 -13395.216 -13465.977 -13465.977 273.85275 273.85275 31171.528 31171.528 675.60904 675.60904 Loop time of 28.8775 on 1 procs for 1000 steps with 2000 atoms Performance: 2.992 ns/day, 8.022 hours/ns, 34.629 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.589 | 28.589 | 28.589 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086865 | 0.086865 | 0.086865 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16819 | 0.16819 | 0.16819 | 0.0 | 0.58 Other | | 0.03338 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8463 ave 8463 max 8463 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: 815404 ave 815404 max 815404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815404 Ave neighs/atom = 407.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.347343641795, Press = -0.44676449923627 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13395.216 -13395.216 -13465.977 -13465.977 273.85275 273.85275 31171.528 31171.528 675.60904 675.60904 97000 -13395.599 -13395.599 -13466.398 -13466.398 273.99992 273.99992 31182.445 31182.445 -276.46888 -276.46888 Loop time of 25.2332 on 1 procs for 1000 steps with 2000 atoms Performance: 3.424 ns/day, 7.009 hours/ns, 39.630 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.977 | 24.977 | 24.977 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087535 | 0.087535 | 0.087535 | 0.0 | 0.35 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15496 | 0.15496 | 0.15496 | 0.0 | 0.61 Other | | 0.01325 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 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: 815902 ave 815902 max 815902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815902 Ave neighs/atom = 407.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.314756260454, Press = -0.974120079548069 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13395.599 -13395.599 -13466.398 -13466.398 273.99992 273.99992 31182.445 31182.445 -276.46888 -276.46888 98000 -13397.564 -13397.564 -13467.886 -13467.886 272.15294 272.15294 31154.592 31154.592 1799.8256 1799.8256 Loop time of 27.3955 on 1 procs for 1000 steps with 2000 atoms Performance: 3.154 ns/day, 7.610 hours/ns, 36.502 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.166 | 27.166 | 27.166 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047413 | 0.047413 | 0.047413 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16771 | 0.16771 | 0.16771 | 0.0 | 0.61 Other | | 0.01442 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 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: 816076 ave 816076 max 816076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816076 Ave neighs/atom = 408.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.304460764436, Press = -0.351500575431187 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13397.564 -13397.564 -13467.886 -13467.886 272.15294 272.15294 31154.592 31154.592 1799.8256 1799.8256 99000 -13390.666 -13390.666 -13461.932 -13461.932 275.80793 275.80793 31200.307 31200.307 -1237.571 -1237.571 Loop time of 25.8447 on 1 procs for 1000 steps with 2000 atoms Performance: 3.343 ns/day, 7.179 hours/ns, 38.693 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.596 | 25.596 | 25.596 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10723 | 0.10723 | 0.10723 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12797 | 0.12797 | 0.12797 | 0.0 | 0.50 Other | | 0.01361 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8489 ave 8489 max 8489 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: 816286 ave 816286 max 816286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816286 Ave neighs/atom = 408.143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.318784666972, Press = -0.691211295422137 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13390.666 -13390.666 -13461.932 -13461.932 275.80793 275.80793 31200.307 31200.307 -1237.571 -1237.571 100000 -13395.94 -13395.94 -13466.169 -13466.169 271.79371 271.79371 31158.834 31158.834 1840.9205 1840.9205 Loop time of 25.0544 on 1 procs for 1000 steps with 2000 atoms Performance: 3.449 ns/day, 6.960 hours/ns, 39.913 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.807 | 24.807 | 24.807 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086581 | 0.086581 | 0.086581 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1474 | 0.1474 | 0.1474 | 0.0 | 0.59 Other | | 0.01312 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 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: 815356 ave 815356 max 815356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815356 Ave neighs/atom = 407.678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.33551195595, Press = -0.537914563869796 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13395.94 -13395.94 -13466.169 -13466.169 271.79371 271.79371 31158.834 31158.834 1840.9205 1840.9205 101000 -13390.644 -13390.644 -13462.839 -13462.839 279.40181 279.40181 31192.843 31192.843 -781.22033 -781.22033 Loop time of 27.2801 on 1 procs for 1000 steps with 2000 atoms Performance: 3.167 ns/day, 7.578 hours/ns, 36.657 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.952 | 26.952 | 26.952 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12708 | 0.12708 | 0.12708 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16784 | 0.16784 | 0.16784 | 0.0 | 0.62 Other | | 0.03328 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 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: 816490 ave 816490 max 816490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816490 Ave neighs/atom = 408.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.361687502149, Press = -0.588699971096519 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13390.644 -13390.644 -13462.839 -13462.839 279.40181 279.40181 31192.843 31192.843 -781.22033 -781.22033 102000 -13395.124 -13395.124 -13466.205 -13466.205 275.09197 275.09197 31170.424 31170.424 825.68594 825.68594 Loop time of 28.904 on 1 procs for 1000 steps with 2000 atoms Performance: 2.989 ns/day, 8.029 hours/ns, 34.597 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 | 28.555 | 28.555 | 28.555 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20752 | 0.20752 | 0.20752 | 0.0 | 0.72 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.12781 | 0.12781 | 0.12781 | 0.0 | 0.44 Other | | 0.01337 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 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: 815164 ave 815164 max 815164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815164 Ave neighs/atom = 407.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.368922748805, Press = -0.836609839748841 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13395.124 -13395.124 -13466.205 -13466.205 275.09197 275.09197 31170.424 31170.424 825.68594 825.68594 103000 -13398.595 -13398.595 -13467.365 -13467.365 266.14872 266.14872 31187.147 31187.147 -1116.1037 -1116.1037 Loop time of 25.2593 on 1 procs for 1000 steps with 2000 atoms Performance: 3.421 ns/day, 7.016 hours/ns, 39.589 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.051 | 25.051 | 25.051 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046907 | 0.046907 | 0.046907 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1477 | 0.1477 | 0.1477 | 0.0 | 0.58 Other | | 0.01329 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 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: 816176 ave 816176 max 816176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816176 Ave neighs/atom = 408.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.36659252825, Press = -0.359216178458144 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13398.595 -13398.595 -13467.365 -13467.365 266.14872 266.14872 31187.147 31187.147 -1116.1037 -1116.1037 104000 -13395.053 -13395.053 -13465.681 -13465.681 273.33866 273.33866 31166.764 31166.764 1113.6793 1113.6793 Loop time of 25.986 on 1 procs for 1000 steps with 2000 atoms Performance: 3.325 ns/day, 7.218 hours/ns, 38.482 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 | 25.717 | 25.717 | 25.717 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068108 | 0.068108 | 0.068108 | 0.0 | 0.26 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1877 | 0.1877 | 0.1877 | 0.0 | 0.72 Other | | 0.01331 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 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: 815478 ave 815478 max 815478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815478 Ave neighs/atom = 407.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.356249362763, Press = -1.08367451278956 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13395.053 -13395.053 -13465.681 -13465.681 273.33866 273.33866 31166.764 31166.764 1113.6793 1113.6793 105000 -13402.973 -13402.973 -13469.724 -13469.724 258.3321 258.3321 31159.108 31159.108 1080.6722 1080.6722 Loop time of 25.7103 on 1 procs for 1000 steps with 2000 atoms Performance: 3.361 ns/day, 7.142 hours/ns, 38.895 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.501 | 25.501 | 25.501 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08729 | 0.08729 | 0.08729 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10862 | 0.10862 | 0.10862 | 0.0 | 0.42 Other | | 0.01336 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 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: 816282 ave 816282 max 816282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816282 Ave neighs/atom = 408.141 Neighbor list builds = 0 Dangerous builds = 0 31178.8472777593 LAMMPS calculation completed