LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 6.12623 6.12623 6.12623 Created orthogonal box = (0 0 0) to (61.2623 61.2623 61.2623) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.00113702 secs Initial system volume: 229922.140227974 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 = 14.2649 ghost atom cutoff = 14.2649 binsize = 7.13245, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.2649 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6240.5403 -6240.5403 -6402.4111 -6402.4111 313.15 313.15 229922.14 229922.14 751.97853 751.97853 1000 -6058.8537 -6058.8537 -6225.6777 -6225.6777 322.73236 322.73236 236286.38 236286.38 -146.58348 -146.58348 Loop time of 38.9919 on 1 procs for 1000 steps with 4000 atoms Performance: 2.216 ns/day, 10.831 hours/ns, 25.646 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.188 | 38.188 | 38.188 | 0.0 | 97.94 Neigh | 0.36905 | 0.36905 | 0.36905 | 0.0 | 0.95 Comm | 0.11045 | 0.11045 | 0.11045 | 0.0 | 0.28 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.29752 | 0.29752 | 0.29752 | 0.0 | 0.76 Other | | 0.02681 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 812858 ave 812858 max 812858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812858 Ave neighs/atom = 203.214 Neighbor list builds = 7 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6058.8537 -6058.8537 -6225.6777 -6225.6777 322.73236 322.73236 236286.38 236286.38 -146.58348 -146.58348 2000 -6067.3401 -6067.3401 -6233.12 -6233.12 320.71256 320.71256 235872.71 235872.71 -44.883379 -44.883379 Loop time of 33.4853 on 1 procs for 1000 steps with 4000 atoms Performance: 2.580 ns/day, 9.301 hours/ns, 29.864 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.801 | 32.801 | 32.801 | 0.0 | 97.96 Neigh | 0.27938 | 0.27938 | 0.27938 | 0.0 | 0.83 Comm | 0.11784 | 0.11784 | 0.11784 | 0.0 | 0.35 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.26111 | 0.26111 | 0.26111 | 0.0 | 0.78 Other | | 0.02597 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 812394 ave 812394 max 812394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812394 Ave neighs/atom = 203.099 Neighbor list builds = 7 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6067.3401 -6067.3401 -6233.12 -6233.12 320.71256 320.71256 235872.71 235872.71 -44.883379 -44.883379 3000 -6079.0843 -6079.0843 -6237.043 -6237.043 305.58175 305.58175 235495.09 235495.09 55.869542 55.869542 Loop time of 56.5073 on 1 procs for 1000 steps with 4000 atoms Performance: 1.529 ns/day, 15.696 hours/ns, 17.697 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.382 | 55.382 | 55.382 | 0.0 | 98.01 Neigh | 0.42871 | 0.42871 | 0.42871 | 0.0 | 0.76 Comm | 0.15524 | 0.15524 | 0.15524 | 0.0 | 0.27 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.50479 | 0.50479 | 0.50479 | 0.0 | 0.89 Other | | 0.03695 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 814388 ave 814388 max 814388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814388 Ave neighs/atom = 203.597 Neighbor list builds = 6 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -6079.0843 -6079.0843 -6237.043 -6237.043 305.58175 305.58175 235495.09 235495.09 55.869542 55.869542 4000 -6079.5028 -6079.5028 -6241.1142 -6241.1142 312.64813 312.64813 235755.19 235755.19 -103.43462 -103.43462 Loop time of 54.2921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.081 hours/ns, 18.419 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.222 | 53.222 | 53.222 | 0.0 | 98.03 Neigh | 0.42273 | 0.42273 | 0.42273 | 0.0 | 0.78 Comm | 0.15222 | 0.15222 | 0.15222 | 0.0 | 0.28 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.43564 | 0.43564 | 0.43564 | 0.0 | 0.80 Other | | 0.05983 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 812526 ave 812526 max 812526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812526 Ave neighs/atom = 203.131 Neighbor list builds = 6 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -6079.5028 -6079.5028 -6241.1142 -6241.1142 312.64813 312.64813 235755.19 235755.19 -103.43462 -103.43462 5000 -6066.6669 -6066.6669 -6229.1394 -6229.1394 314.31417 314.31417 235531.87 235531.87 154.03273 154.03273 Loop time of 51.5629 on 1 procs for 1000 steps with 4000 atoms Performance: 1.676 ns/day, 14.323 hours/ns, 19.394 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.349 | 50.349 | 50.349 | 0.0 | 97.65 Neigh | 0.45859 | 0.45859 | 0.45859 | 0.0 | 0.89 Comm | 0.13466 | 0.13466 | 0.13466 | 0.0 | 0.26 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.55484 | 0.55484 | 0.55484 | 0.0 | 1.08 Other | | 0.06611 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 812862 ave 812862 max 812862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812862 Ave neighs/atom = 203.215 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 314.4207734195, Press = 60.6037089617342 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6066.6669 -6066.6669 -6229.1394 -6229.1394 314.31417 314.31417 235531.87 235531.87 154.03273 154.03273 6000 -6078.966 -6078.966 -6238.322 -6238.322 308.28502 308.28502 235902.9 235902.9 -146.86199 -146.86199 Loop time of 45.9261 on 1 procs for 1000 steps with 4000 atoms Performance: 1.881 ns/day, 12.757 hours/ns, 21.774 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 | 44.916 | 44.916 | 44.916 | 0.0 | 97.80 Neigh | 0.397 | 0.397 | 0.397 | 0.0 | 0.86 Comm | 0.1669 | 0.1669 | 0.1669 | 0.0 | 0.36 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.38467 | 0.38467 | 0.38467 | 0.0 | 0.84 Other | | 0.06139 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 814356 ave 814356 max 814356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814356 Ave neighs/atom = 203.589 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.551674522459, Press = 9.79271987384056 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -6078.966 -6078.966 -6238.322 -6238.322 308.28502 308.28502 235902.9 235902.9 -146.86199 -146.86199 7000 -6069.2305 -6069.2305 -6232.201 -6232.201 315.27758 315.27758 235557.91 235557.91 106.9752 106.9752 Loop time of 44.1999 on 1 procs for 1000 steps with 4000 atoms Performance: 1.955 ns/day, 12.278 hours/ns, 22.624 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 | 43.166 | 43.166 | 43.166 | 0.0 | 97.66 Neigh | 0.37165 | 0.37165 | 0.37165 | 0.0 | 0.84 Comm | 0.13715 | 0.13715 | 0.13715 | 0.0 | 0.31 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.485 | 0.485 | 0.485 | 0.0 | 1.10 Other | | 0.0398 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram:am: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815358 ave 815358 max 815358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815358 Ave neighs/atom = 203.839 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.117166887203, Press = -4.09414813481347 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -6113.0467 -6113.0467 -6253.077 -6253.077 270.89816 270.89816 235302.9 235302.9 -114.48647 -114.48647 8000 -6118.5874 -6118.5874 -6259.2834 -6259.2834 272.18589 272.18589 235095.48 235095.48 -92.972348 -92.972348 Loop time of 43.7469 on 1 procs for 1000 steps with 4000 atoms Performance: 1.975 ns/day, 12.152 hours/ns, 22.859 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.737 | 42.737 | 42.737 | 0.0 | 97.69 Neigh | 0.42701 | 0.42701 | 0.42701 | 0.0 | 0.98 Comm | 0.10927 | 0.10927 | 0.10927 | 0.0 | 0.25 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.44683 | 0.44683 | 0.44683 | 0.0 | 1.02 Other | | 0.02676 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 815330 ave 815330 max 815330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815330 Ave neighs/atom = 203.833 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 273.225231755434, Press = 2.35324706316524 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -6118.5874 -6118.5874 -6259.2834 -6259.2834 272.18589 272.18589 235095.48 235095.48 -92.972348 -92.972348 9000 -6119.1422 -6119.1422 -6256.9452 -6256.9452 266.58923 266.58923 234645.62 234645.62 127.5722 127.5722 Loop time of 41.5086 on 1 procs for 1000 steps with 4000 atoms Performance: 2.081 ns/day, 11.530 hours/ns, 24.091 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.636 | 40.636 | 40.636 | 0.0 | 97.90 Neigh | 0.24737 | 0.24737 | 0.24737 | 0.0 | 0.60 Comm | 0.1392 | 0.1392 | 0.1392 | 0.0 | 0.34 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.43225 | 0.43225 | 0.43225 | 0.0 | 1.04 Other | | 0.05402 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 814192 ave 814192 max 814192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814192 Ave neighs/atom = 203.548 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.011100961619, Press = -0.739471721307432 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -6119.1422 -6119.1422 -6256.9452 -6256.9452 266.58923 266.58923 234645.62 234645.62 127.5722 127.5722 10000 -6115.0723 -6115.0723 -6255.880235.5984 312.55589 312.55589 235438.05 235438.05 111.73175 111.73175 Loop time of 40.7847 on 1 procs for 1000 steps with 4000 atoms Performance: 2.118 ns/day, 11.329 hours/ns, 24.519 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.863 | 39.863 | 39.863 | 0.0 | 97.74 Neigh | 0.34721 | 0.34721 | 0.34721 | 0.0 | 0.85 Comm | 0.11894 | 0.11894 | 0.11894 | 0.0 | 0.29 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.42976 | 0.42976 | 0.42976 | 0.0 | 1.05 Other | | 0.02603 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 812790 ave 812790 max 812790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812790 Ave neighs/atom = 203.197 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.184824597034, Press = 0.883711700109834 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -6074.0347 -6074.0347 -6235.5984 -6235.5984 312.55589 312.55589 235438.05 235438.05 111.73175 111.73175 11000 -6073.0463 -6073.0463 -6235.1217 -6235.1217 313.54588 313.54588 235938.11 235938.11 -115.59344 -115.59344 Loop time of 37.0022 on 1 procs for 1000 steps with 4000 atoms Performance: 2.335 ns/day, 10.278 hours/ns, 27.025 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.213 | 36.213 | 36.213 | 0.0 | 97.87 Neigh | 0.36132 | 0.36132 | 0.36132 | 0.0 | 0.98 Comm | 0.11684 | 0.11684 | 0.11684 | 0.0 | 0.32 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.28486 | 0.28486 | 0.28486 | 0.0 | 0.77 Other | | 0.02594 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 814548 ave 814548 max 814548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814548 Ave neighs/atom = 203.637 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.11542287547, Press = 1.61699102305463 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -6073.0463 -6073.0463 -6235.1217 -6235.1217 313.54588 313.54588 235938.11 235938.11 -115.59344 -115.59344 12000 -6069.4764 -6069.4764 -6235.3994 -6235.3994 320.98914 320.98914 235583.51 235583.51 63.266068 63.266068 Loop time of 47.5132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.818 ns/day, 13.198 hours/ns, 21.047 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.59 | 46.59 | 46.59 | 0.0 | 98.06 Neigh | 0.33518 | 0.33518 | 0.33518 | 0.0 | 0.71 Comm | 0.10579 | 0.10579 | 0.10579 | 0.0 | 0.22 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.43323 | 0.43323 | 0.43323 | 0.0 | 0.91 Other | | 0.04882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 812222 ave 812222 max 812222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812222 Ave neighs/atom = 203.055 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.119532857243, Press = -0.625327320469161 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -6069.4764 -6069.4764 -6235.3994 -6235.3994 320.98914 320.98914 235583.51 235583.51 63.266068 63.266068 13000 -6071.906 -6071.906 -6235.223 -6235.223 315.94774 315.94774 235586.18 235586.18 52.606293 52.606293 Loop time of 43.379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.992 ns/day, 12.050 hours/ns, 23.053 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 | 42.45 | 42.45 | 42.45 | 0.0 | 97.86 Neigh | 0.3551 | 0.3551 | 0.3551 | 0.0 | 0.82 Comm | 0.10626 | 0.10626 | 0.10626 | 0.0 | 0.24 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.42834 | 0.42834 | 0.42834 | 0.0 | 0.99 Other | | 0.03963 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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 = 203.942 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.039802310921, Press = 2.93667313135846 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -6071.906 -6071.906 -6235.223 -6235.223 315.94774 315.94774 235586.18 235586.18 52.606293 52.606293 14000 -6079.5682 -6079.5682 -6234.6153 -6234.6153 299.94904 299.94904 235931.71 235931.71 -143.33879 -143.33879 Loop time of 37.0436 on 1 procs for 1000 steps with 4000 atoms Performance: 2.332 ns/day, 10.290 hours/ns, 26.995 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.302 | 36.302 | 36.302 | 0.0 | 98.00 Neigh | 0.30034 | 0.30034 | 0.30034 | 0.0 | 0.81 Comm | 0.13583 | 0.13583 | 0.13583 | 0.0 | 0.37 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.26641 | 0.26641 | 0.26641 | 0.0 | 0.72 Other | | 0.03936 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 812864 ave 812864 max 812864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812864 Ave neighs/atom = 203.216 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.905679326743, Press = -0.115602843023705 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -6079.5682 -6079.5682 -6234.6153 -6234.6153 299.94904 299.94904 235931.71 235931.71 -143.33879 -143.33879 15000 -6071.8665 -6071.8665 -6234.8037 -6234.8037 315.21312 315.21312 235526.09 235526.09 88.440375 88.440375 Loop time of 41.4394 on 1 procs for 1000 steps with 4000 atoms Performance: 2.085 ns/day, 11.511 hours/ns, 24.132 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.521 | 40.521 | 40.521 | 0.0 | 97.78 Neigh | 0.39063 | 0.39063 | 0.39063 | 0.0 | 0.94 Comm | 0.11187 | 0.11187 | 0.11187 | 0.0 | 0.27 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.36886 | 0.36886 | 0.36886 | 0.0 | 0.89 Other | | 0.04668 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 812712 ave 812712 max 812712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812712 Ave neighs/atom = 203.178 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.962474013395, Press = 0.757543041578637 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -6071.8665 -6071.8665 -6234.8037 -6234.8037 315.21312 315.21312 235526.09 235526.09 88.440375 88.440375 16000 -6077.1707 -6077.1707 -6235.9251 -6235.9251 307.12121 307.12121 235719.04 235719.04 -38.450696 -38.450696 Loop time of 30.7988 on 1 procs for 1000 steps with 4000 atoms Performance: 2.805 ns/day, 8.555 hours/ns, 32.469 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.054 | 30.054 | 30.054 | 0.0 | 97.58 Neigh | 0.32347 | 0.32347 | 0.32347 | 0.0 | 1.05 Comm | 0.075865 | 0.075865 | 0.075865 | 0.0 | 0.25 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.29299 | 0.29299 | 0.29299 | 0.0 | 0.95 Other | | 0.05279 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 814288 ave 814288 max 814288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814288 Ave neighs/atom = 203.572 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.941035758877, Press = 0.857505142673086 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -6077.1707 -6077.1707 -6235.9251 -6235.9251 307.12121 307.12121 235719.04 235719.04 -38.450696 -38.450696 17000 -6080.3868 -6080.3868 -6238.7115 -6238.7115 306.28978 306.28978 235549.57 235549.57 9.9421618 9.9421618 Loop time of 34.1849 on 1 procs for 1000 steps with 4000 atoms Performance: 2.527 ns/day, 9.496 hours/ns, 29.253 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.394 | 33.394 | 33.394 | 0.0 | 97.69 Neigh | 0.31989 | 0.31989 | 0.31989 | 0.0 | 0.94 Comm | 0.10865 | 0.10865 | 0.10865 | 0.0 | 0.32 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.28416 | 0.28416 | 0.28416 | 0.0 | 0.83 Other | | 0.07787 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 812896 ave 812896 max 812896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812896 Ave neighs/atom = 203.224 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.929497049396, Press = -0.0306663737079253 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -6080.3868 -6080.3868 -6238.7115 -6238.7115 306.28978 306.28978 235549.57 235549.57 9.9421618 9.9421618 18000 -6072.7273 -6072.7273 -6235.009 -6235.009 313.94506 313.94506 235404.75 235404.75 131.89625 131.89625 Loop time of 29.4779 on 1 procs for 1000 steps with 4000 atoms Performance: 2.931 ns/day, 8.188 hours/ns, 33.924 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.882 | 28.882 | 28.882 | 0.0 | 97.98 Neigh | 0.19011 | 0.19011 | 0.19011 | 0.0 | 0.64 Comm | 0.092506 | 0.092506 | 0.092506 | 0.0 | 0.31 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.28652 | 0.28652 | 0.28652 | 0.0 | 0.97 Other | | 0.02625 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 814416 ave 814416 max 814416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814416 Ave neighs/atom = 203.604 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.859708131314, Press = 1.0678269969249 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -6072.7273 -6072.7273 -6235.009 -6235.009 313.94506 313.94506 235404.75 235404.75 131.89625 131.89625 19000 -6074.1462 -6074.1462 -6235.2101 -6235.2101 311.58903 311.58903 236205.8 236205.8 -254.43817 -254.43817 Loop time of 27.0575 on 1 procs for 1000 steps with 4000 atoms Performance: 3.193 ns/day, 7.516 hours/ns, 36.958 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.472 | 26.472 | 26.472 | 0.0 | 97.84 Neigh | 0.24432 | 0.24432 | 0.24432 | 0.0 | 0.90 Comm | 0.083124 | 0.083124 | 0.083124 | 0.0 | 0.31 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23127 | 0.23127 | 0.23127 | 0.0 | 0.85 Other | | 0.02649 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 812666 ave 812666 max 812666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812666 Ave neighs/atom = 203.167 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 312.969780043885, Press = 0.288062081896532 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -6074.1462 -6074.1462 -6235.2101 -6235.2101 311.58903 311.58903 236205.8 236205.8 -254.43817 -254.43817 20000 -6070.4077 -6070.4077 -6232.3219 -6232.3219 313.23416 313.23416 235194.82 235194.82 265.64812 265.64812 Loop time of 31.4671 on 1 procs for 1000 steps with 4000 atoms Performance: 2.746 ns/day, 8.741 hours/ns, 31.779 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.736 | 30.736 | 30.736 | 0.0 | 97.68 Neigh | 0.31873 | 0.31873 | 0.31873 | 0.0 | 1.01 Comm | 0.11335 | 0.11335 | 0.11335 | 0.0 | 0.36 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.27237 | 0.27237 | 0.27237 | 0.0 | 0.87 Other | | 0.02617 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 813598 ave 813598 max 813598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813598 Ave neighs/atom = 203.399 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 312.923338752649, Press = -0.183345887686567 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -6070.4077 -6070.4077 -6232.3219 -6232.3219 313.23416 313.23416 235194.82 235194.82 265.64812 265.64812 21000 -6074.7897 -6074.7897 -6236.2143 -6236.2143 312.28685 312.28685 235678.65 235678.65 -13.965775 -13.965775 Loop time of 26.5258 on 1 procs for 1000 steps with 4000 atoms Performance: 3.257 ns/day, 7.368 hours/ns, 37.699 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.974 | 25.974 | 25.974 | 0.0 | 97.92 Neigh | 0.22094 | 0.22094 | 0.22094 | 0.0 | 0.83 Comm | 0.074084 | 0.074084 | 0.074084 | 0.0 | 0.28 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.23061 | 0.23061 | 0.23061 | 0.0 | 0.87 Other | | 0.02592 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 813512 ave 813512 max 813512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813512 Ave neighs/atom = 203.378 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.951123486418, Press = 0.667787190038937 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -6074.7897 -6074.7897 -6236.2143 -6236.2143 312.28685 312.28685 235678.65 235678.65 -13.965775 -13.965775 22000 -6072.7514 -6072.7514 -6234.8746 -6234.8746 313.63839 313.63839 235726.72 235726.72 -20.387375 -20.387375 Loop time of 34.2665 on 1 procs for 1000 steps with 4000 atoms Performance: 2.521 ns/day, 9.518 hours/ns, 29.183 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.546 | 33.546 | 33.546 | 0.0 | 97.90 Neigh | 0.26764 | 0.26764 | 0.26764 | 0.0 | 0.78 Comm | 0.076058 | 0.076058 | 0.076058 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34947 | 0.34947 | 0.34947 | 0.0 | 1.02 Other | | 0.02751 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 813344 ave 813344 max 813344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813344 Ave neighs/atom = 203.336 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.97471103028, Press = 0.324408704681809 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -6072.7514 -6072.7514 -6234.8746 -6234.8746 313.63839 313.63839 235726.72 235726.72 -20.387375 -20.387375 23000 -6072.573 -6072.573 -6234.5427 -6234.5427 313.34124 313.34124 235739.55 235739.55 -18.786031 -18.786031 Loop time of 33.0664 on 1 procs for 1000 steps with 4000 atoms Performance: 2.613 ns/day, 9.185 hours/ns, 30.242 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.36 | 32.36 | 32.36 | 0.0 | 97.86 Neigh | 0.25067 | 0.25067 | 0.25067 | 0.0 | 0.76 Comm | 0.1132 | 0.1132 | 0.1132 | 0.0 | 0.34 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.30283 | 0.30283 | 0.30283 | 0.0 | 0.92 Other | | 0.03948 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 813164 ave 813164 max 813164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813164 Ave neighs/atom = 203.291 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.945928515865, Press = 0.403279569829113 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -6072.573 -6072.573 -6234.5427 -6234.5427 313.34124 313.34124 235739.55 235739.55 -18.786031 -18.786031 24000 -6076.7639 -6076.7639 -6236.7482 -6236.7482 309.50036 309.50036 235818.46 235818.46 -88.129602 -88.129602 Loop time of 29.1697 on 1 procs for 1000 steps with 4000 atoms Performance: 2.962 ns/day, 8.103 hours/ns, 34.282 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.581 | 28.581 | 28.581 | 0.0 | 97.98 Neigh | 0.21437 | 0.21437 | 0.21437 | 0.0 | 0.73 Comm | 0.078526 | 0.078526 | 0.078526 | 0.0 | 0.27 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26956 | 0.26956 | 0.26956 | 0.0 | 0.92 Other | | 0.02619 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 813070 ave 813070 max 813070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813070 Ave neighs/atom = 203.268 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.886181254187, Press = 0.235463296489913 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -6076.7639 -6076.7639 -6236.7482 -6236.7482 309.50036 309.50036 235818.46 235818.46 -88.129602 -88.129602 25000 -6071.2865 -6071.2865 -6236.3228 -6236.3228 319.27383 319.27383 235345.65 235345.65 165.55607 165.55607 Loop time of 30.8957 on 1 procs for 1000 steps with 4000 atoms Performance: 2.797 ns/day, 8.582 hours/ns, 32.367 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.323 | 30.323 | 30.323 | 0.0 | 98.15 Neigh | 0.2113 | 0.2113 | 0.2113 | 0.0 | 0.68 Comm | 0.077786 | 0.077786 | 0.077786 | 0.0 | 0.25 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.25275 | 0.25275 | 0.25275 | 0.0 | 0.82 Other | | 0.03051 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 812776 ave 812776 max 812776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812776 Ave neighs/atom = 203.194 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.823214213852, Press = 0.00422869153386132 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -6071.2865 -6071.2865 -6236.3228 -6236.3228 319.27383 319.27383 235345.65 235345.65 165.55607 165.55607 26000 -6076.6155 -6076.6155 -6236.4666 -6236.4666 309.24284 309.24284 235871.21 235871.21 -112.67633 -112.67633 Loop time of 27.1278 on 1 procs for 1000 steps with 4000 atoms Performance: 3.185 ns/day, 7.535 hours/ns, 36.863 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.554 | 26.554 | 26.554 | 0.0 | 97.89 Neigh | 0.21466 | 0.21466 | 0.21466 | 0.0 | 0.79 Comm | 0.096968 | 0.096968 | 0.096968 | 0.0 | 0.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23487 | 0.23487 | 0.23487 | 0.0 | 0.87 Other | | 0.02675 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 814544 ave 814544 max 814544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814544 Ave neighs/atom = 203.636 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.830308983633, Press = 0.684175427594004 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -6076.6155 -6076.6155 -6236.4666 -6236.4666 309.24284 309.24284 235871.21 235871.21 -112.67633 -112.67633 27000 -6075.8779 -6075.8779 -6235.3017 -6235.3017 308.41604 308.41604 235671.55 235671.55 -2.8954117 -2.8954117 Loop time of 31.1663 on 1 procs for 1000 steps with 4000 atoms Performance: 2.772 ns/day, 8.657 hours/ns, 32.086 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.43 | 30.43 | 30.43 | 0.0 | 97.64 Neigh | 0.31427 | 0.31427 | 0.31427 | 0.0 | 1.01 Comm | 0.11798 | 0.11798 | 0.11798 | 0.0 | 0.38 Output | 0.0038779 | 0.0038779 | 0.0038779 | 0.0 | 0.01 Modify | 0.26329 | 0.26329 | 0.26329 | 0.0 | 0.84 Other | | 0.03728 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 812550 ave 812550 max 812550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812550 Ave neighs/atom = 203.137 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.764348017614, Press = -0.234608120179993 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -6075.8779 -6075.8779 -6235.3017 -6235.3017 308.41604 308.41604 235671.55 235671.55 -2.8954117 -2.8954117 28000 -6069.6913 -6069.6913 -6234.2702 -6234.2702 318.38908 318.38908 235551.92 235551.92 84.370668 84.370668 Loop time of 46.6995 on 1 procs for 1000 steps with 4000 atoms Performance: 1.850 ns/day, 12.972 hours/ns, 21.414 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.732 | 45.732 | 45.732 | 0.0 | 97.93 Neigh | 0.33897 | 0.33897 | 0.33897 | 0.0 | 0.73 Comm | 0.1353 | 0.1353 | 0.1353 | 0.0 | 0.29 Output | 0.003217 | 0.003217 | 0.003217 | 0.0 | 0.01 Modify | 0.43119 | 0.43119 | 0.43119 | 0.0 | 0.92 Other | | 0.0588 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 814106 ave 814106 max 814106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814106 Ave neighs/atom = 203.526 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.793388288231, Press = 0.434555736408624 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -6069.6913 -6069.6913 -6234.2702 -6234.2702 318.38908 318.38908 235551.92 235551.92 84.370668 84.370668 29000 -6077.1829 -6077.1829 -6235.0029 -6235.0029 305.31346 305.31346 235744.24 235744.24 -45.130445 -45.130445 Loop time of 39.1807 on 1 procs for 1000 steps with 4000 atoms Performance: 2.205 ns/day, 10.884 hours/ns, 25.523 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.359 | 38.359 | 38.359 | 0.0 | 97.90 Neigh | 0.33803 | 0.33803 | 0.33803 | 0.0 | 0.86 Comm | 0.093397 | 0.093397 | 0.093397 | 0.0 | 0.24 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.32445 | 0.32445 | 0.32445 | 0.0 | 0.83 Other | | 0.06568 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 813740 ave 813740 max 813740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813740 Ave neighs/atom = 203.435 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.787574626021, Press = 0.120487194756846 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -6077.1829 -6077.1829 -6235.0029 -6235.0029 305.31346 305.31346 235744.24 235744.24 -45.130445 -45.130445 30000 -6070.7646 -6070.7646 -6234.8395 -6234.8395 317.41401 317.41401 235561.69 235561.69 71.335451 71.335451 Loop time of 33.8206 on 1 procs for 1000 steps with 4000 atoms Performance: 2.555 ns/day, 9.395 hours/ns, 29.568 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.049 | 33.049 | 33.049 | 0.0 | 97.72 Neigh | 0.30413 | 0.30413 | 0.30413 | 0.0 | 0.90 Comm | 0.10211 | 0.10211 | 0.10211 | 0.0 | 0.30 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.33763 | 0.33763 | 0.33763 | 0.0 | 1.00 Other | | 0.02761 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 813352 ave 813352 max 813352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813352 Ave neighs/atom = 203.338 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.845926184497, Press = 0.140237108164789 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -6070.7646 -6070.7646 -6234.8395 -6234.8395 317.41401 317.41401 235561.69 235561.69 71.335451 71.335451 31000 -6070.0511 -6070.0511 -6233.4364 -6233.4364 316.07989 316.07989 235809.73 235809.73 -31.950913 -31.950913 Loop time of 34.8202 on 1 procs for 1000 steps with 4000 atoms Performance: 2.481 ns/day, 9.672 hours/ns, 28.719 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.055 | 34.055 | 34.055 | 0.0 | 97.80 Neigh | 0.31696 | 0.31696 | 0.31696 | 0.0 | 0.91 Comm | 0.13154 | 0.13154 | 0.13154 | 0.0 | 0.38 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.27383 | 0.27383 | 0.27383 | 0.0 | 0.79 Other | | 0.04237 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 813742 ave 813742 max 813742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813742 Ave neighs/atom = 203.435 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.813836115978, Press = 0.306713717542187 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -6070.0511 -6070.0511 -6233.4364 -6233.4364 316.07989 316.07989 235809.73 235809.73 -31.950913 -31.950913 32000 -6070.8322 -6070.8322 -6232.7674 -6232.7674 313.27462 313.27462 235774.93 235774.93 -10.652004 -10.652004 Loop time of 39.5973 on 1 procs for 1000 steps with 4000 atoms Performance: 2.182 ns/day, 10.999 hours/ns, 25.254 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.726 | 38.726 | 38.726 | 0.0 | 97.80 Neigh | 0.38367 | 0.38367 | 0.38367 | 0.0 | 0.97 Comm | 0.086014 | 0.086014 | 0.086014 | 0.0 | 0.22 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.36318 | 0.36318 | 0.36318 | 0.0 | 0.92 Other | | 0.03864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 812416 ave 812416 max 812416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812416 Ave neighs/atom = 203.104 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.804866911188, Press = -0.119389349707248 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -6070.8322 -6070.8322 -6232.7674 -6232.7674 313.27462 313.27462 235774.93 235774.93 -10.652004 -10.652004 33000 -6071.0825 -6071.0825 -6233.6096 -6233.6096 314.41972 314.41972 235555.06 235555.06 81.584567 81.584567 Loop time of 42.0527 on 1 procs for 1000 steps with 4000 atoms Performance: 2.055 ns/day, 11.681 hours/ns, 23.780 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.182 | 41.182 | 41.182 | 0.0 | 97.93 Neigh | 0.30888 | 0.30888 | 0.30888 | 0.0 | 0.73 Comm | 0.13031 | 0.13031 | 0.13031 | 0.0 | 0.31 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.4035 | 0.4035 | 0.4035 | 0.0 | 0.96 Other | | 0.02785 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 813862 ave 813862 max 813862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813862 Ave neighs/atom = 203.465 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.779190722133, Press = 0.415572689614986 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -6071.0825 -6071.0825 -6233.6096 -6233.6096 314.41972 314.41972 235555.06 235555.06 81.584567 81.584567 34000 -6070.3878 -6070.3878 -6233.3188 -6233.3188 315.20105 315.20105 236238.85 236238.85 -231.1834 -231.1834 Loop time of 36.4316 on 1 procs for 1000 steps with 4000 atoms Performance: 2.372 ns/day, 10.120 hours/ns, 27.449 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.656 | 35.656 | 35.656 | 0.0 | 97.87 Neigh | 0.27437 | 0.27437 | 0.27437 | 0.0 | 0.75 Comm | 0.19206 | 0.19206 | 0.19206 | 0.0 | 0.53 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.28325 | 0.28325 | 0.28325 | 0.0 | 0.78 Other | | 0.02625 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 812432 ave 812432 max 812432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812432 Ave neighs/atom = 203.108 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.802509136543, Press = -0.101786723716371 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -6070.3878 -6070.3878 -6233.3188 -6233.3188 315.20105 315.20105 236238.85 236238.85 -231.1834 -231.1834 35000 -6076.483 -6076.483 -6234.5574 -6234.5574 305.80578 305.80578 235208.68 235208.68 214.45576 214.45576 Loop time of 42.222 on 1 procs for 1000 steps with 4000 atoms Performance: 2.046 ns/day, 11.728 hours/ns, 23.684 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.385 | 41.385 | 41.385 | 0.0 | 98.02 Neigh | 0.34184 | 0.34184 | 0.34184 | 0.0 | 0.81 Comm | 0.10522 | 0.10522 | 0.10522 | 0.0 | 0.25 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.36401 | 0.36401 | 0.36401 | 0.0 | 0.86 Other | | 0.02598 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 813936 ave 813936 max 813936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813936 Ave neighs/atom = 203.484 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 312.787335434914, Press = 0.0990611243220449 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -6076.483 -6076.483 -6234.5574 -6234.5574 305.80578 305.80578 235208.68 235208.68 214.45576 214.45576 36000 -6075.4538 -6075.4538 -6232.0428 -6232.0428 302.93199 302.93199 235749.28 235749.28 -17.789254 -17.789254 Loop time of 50.147 on 1 procs for 1000 steps with 4000 atoms Performance: 1.723 ns/day, 13.930 hours/ns, 19.941 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.283 | 49.283 | 49.283 | 0.0 | 98.28 Neigh | 0.35431 | 0.35431 | 0.35431 | 0.0 | 0.71 Comm | 0.074238 | 0.074238 | 0.074238 | 0.0 | 0.15 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.40868 | 0.40868 | 0.40868 | 0.0 | 0.81 Other | | 0.02675 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 813436 ave 813436 max 813436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813436 Ave neighs/atom = 203.359 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.792928791492, Press = 0.286062629604883 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -6075.4538 -6075.4538 -6232.0428 -6232.0428 302.93199 302.93199 235749.28 235749.28 -17.789254 -17.789254 37000 -6070.9254 -6070.9254 -6232.4715 -6232.4715 312.5219 312.5219 235649.47 235649.47 47.912722 47.912722 Loop time of 42.3981 on 1 procs for 1000 steps with 4000 atoms Performance: 2.038 ns/day, 11.777 hours/ns, 23.586 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.538 | 41.538 | 41.538 | 0.0 | 97.97 Neigh | 0.347 | 0.347 | 0.347 | 0.0 | 0.82 Comm | 0.09346 | 0.09346 | 0.09346 | 0.0 | 0.22 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.37571 | 0.37571 | 0.37571 | 0.0 | 0.89 Other | | 0.04415 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 813158 ave 813158 max 813158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813158 Ave neighs/atom = 203.29 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.742352815674, Press = 0.1315746140895 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -6070.9254 -6070.9254 -6232.4715 -6232.4715 312.5219 312.5219 235649.47 235649.47 47.912722 47.912722 38000 -6072.7522 -6072.7522 -6236.2411 -6236.2411 316.28034 316.28034 235721.59 235721.59 -23.227945 -23.227945 Loop time of 33.9022 on 1 procs for 1000 steps with 4000 atoms Performance: 2.549 ns/day, 9.417 hours/ns, 29.497 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.212 | 33.212 | 33.212 | 0.0 | 97.97 Neigh | 0.23801 | 0.23801 | 0.23801 | 0.0 | 0.70 Comm | 0.086093 | 0.086093 | 0.086093 | 0.0 | 0.25 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.3131 | 0.3131 | 0.3131 | 0.0 | 0.92 Other | | 0.05258 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 813566 ave 813566 max 813566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813566 Ave neighs/atom = 203.392 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.793594476265, Press = 0.243581364385113 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -6072.7522 -6072.7522 -6236.2411 -6236.2411 316.28034 316.28034 235721.59 235721.59 -23.227945 -23.227945 39000 -6070.0568 -6070.0568 -6231.6542 -6231.6542 312.62116 312.62116 235881.61 235881.61 -55.250824 -55.250824 Loop time of 36.2612 on 1 procs for 1000 steps with 4000 atoms Performance: 2.383 ns/day, 10.073 hours/ns, 27.578 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.487 | 35.487 | 35.487 | 0.0 | 97.86 Neigh | 0.32287 | 0.32287 | 0.32287 | 0.0 | 0.89 Comm | 0.07571 | 0.07571 | 0.07571 | 0.0 | 0.21 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.34942 | 0.34942 | 0.34942 | 0.0 | 0.96 Other | | 0.02646 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 813206 ave 813206 max 813206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813206 Ave neighs/atom = 203.302 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.804522071821, Press = 0.155085943255035 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -6070.0568 -6070.0568 -6231.6542 -6231.6542 312.62116 312.62116 235881.61 235881.61 -55.250824 -55.250824 40000 -6072.7644 -6072.7644 -6235.3042 -6235.3042 314.44419 314.44419 235575.12 235575.12 48.368644 48.368644 Loop time of 36.4627 on 1 procs for 1000 steps with 4000 atoms Performance: 2.370 ns/day, 10.129 hours/ns, 27.425 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.568 | 35.568 | 35.568 | 0.0 | 97.55 Neigh | 0.36534 | 0.36534 | 0.36534 | 0.0 | 1.00 Comm | 0.15096 | 0.15096 | 0.15096 | 0.0 | 0.41 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.33813 | 0.33813 | 0.33813 | 0.0 | 0.93 Other | | 0.04053 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 813116 ave 813116 max 813116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813116 Ave neighs/atom = 203.279 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.827447896403, Press = 0.146323364303136 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -6072.7644 -6072.7644 -6235.3042 -6235.3042 314.44419 314.44419 235575.12 235575.12 48.368644 48.368644 41000 -6072.1438 -6072.1438 -6234.3431 -6234.3431 313.78554 313.78554 235830.61 235830.61 -52.239364 -52.239364 Loop time of 32.5453 on 1 procs for 1000 steps with 4000 atoms Performance: 2.655 ns/day, 9.040 hours/ns, 30.726 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.852 | 31.852 | 31.852 | 0.0 | 97.87 Neigh | 0.24175 | 0.24175 | 0.24175 | 0.0 | 0.74 Comm | 0.10252 | 0.10252 | 0.10252 | 0.0 | 0.32 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.30639 | 0.30639 | 0.30639 | 0.0 | 0.94 Other | | 0.04289 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 813124 ave 813124 max 813124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813124 Ave neighs/atom = 203.281 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.864151659928, Press = 0.0938345926590662 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -6072.1438 -6072.1438 -6234.3431 -6234.3431 313.78554 313.78554 235830.61 235830.61 -52.239364 -52.239364 42000 -6072.8836 -6072.8836 -6232.6258 -6232.6258 309.03211 309.03211 235598.14 235598.14 59.830695 59.830695 Loop time of 36.2991 on 1 procs for 1000 steps with 4000 atoms Performance: 2.380 ns/day, 10.083 hours/ns, 27.549 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.573 | 35.573 | 35.573 | 0.0 | 98.00 Neigh | 0.29183 | 0.29183 | 0.29183 | 0.0 | 0.80 Comm | 0.1074 | 0.1074 | 0.1074 | 0.0 | 0.30 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.27899 | 0.27899 | 0.27899 | 0.0 | 0.77 Other | | 0.04763 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 813910 ave 813910 max 813910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813910 Ave neighs/atom = 203.477 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 312.875204570523, Press = 0.0153112680049706 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -6072.8836 -6072.8836 -6232.6258 -6232.6258 309.03211 309.03211 235598.14 235598.14 59.830695 59.830695 43000 -6069.8593 -6069.8593 -6233.7535 -6233.7535 317.0644 317.0644 235620.98 235620.98 56.507268 56.507268 Loop time of 32.373 on 1 procs for 1000 steps with 4000 atoms Performance: 2.669 ns/day, 8.992 hours/ns, 30.890 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.656 | 31.656 | 31.656 | 0.0 | 97.78 Neigh | 0.25813 | 0.25813 | 0.25813 | 0.0 | 0.80 Comm | 0.12171 | 0.12171 | 0.12171 | 0.0 | 0.38 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.28008 | 0.28008 | 0.28008 | 0.0 | 0.87 Other | | 0.0574 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 813766 ave 813766 max 813766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813766 Ave neighs/atom = 203.441 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.889298785249, Press = 0.229115487837442 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -6069.8593 -6069.8593 -6233.7535 -6233.7535 317.0644 317.0644 235620.98 235620.98 56.507268 56.507268 44000 -6074.6202 -6074.6202 -6234.2023 -6234.2023 308.72236 308.72236 236024.27 236024.27 -154.10474 -154.10474 Loop time of 33.4615 on 1 procs for 1000 steps with 4000 atoms Performance: 2.582 ns/day, 9.295 hours/ns, 29.885 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.639 | 32.639 | 32.639 | 0.0 | 97.54 Neigh | 0.3932 | 0.3932 | 0.3932 | 0.0 | 1.18 Comm | 0.12403 | 0.12403 | 0.12403 | 0.0 | 0.37 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.26674 | 0.26674 | 0.26674 | 0.0 | 0.80 Other | | 0.03898 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 812476 ave 812476 max 812476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812476 Ave neighs/atom = 203.119 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 312.87094385754, Press = 0.0495247172264584 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -6074.6202 -6074.6202 -6234.2023 -6234.2023 308.72236 308.72236 236024.27 236024.27 -154.10474 -154.10474 45000 -6073.3378 -6073.3378 -6235.9059 -6235.9059 314.49906 314.49906 235229.21 235229.21 224.87944 224.87944 Loop time of 34.5676 on 1 procs for 1000 steps with 4000 atoms Performance: 2.499 ns/day, 9.602 hours/ns, 28.929 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.881 | 33.881 | 33.881 | 0.0 | 98.01 Neigh | 0.2701 | 0.2701 | 0.2701 | 0.0 | 0.78 Comm | 0.10412 | 0.10412 | 0.10412 | 0.0 | 0.30 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.28553 | 0.28553 | 0.28553 | 0.0 | 0.83 Other | | 0.02684 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 813950 ave 813950 max 813950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813950 Ave neighs/atom = 203.488 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 312.858154501339, Press = 0.0740031880746129 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -6073.3378 -6073.3378 -6235.9059 -6235.9059 314.49906 314.49906 235229.21 235229.21 224.87944 224.87944 46000 -6069.2589 -6069.2589 -6232.872 -6232.872 316.52059 316.52059 236109.78 236109.78 -161.39809 -161.39809 Loop time of 34.4535 on 1 procs for 1000 steps with 4000 atoms Performance: 2.508 ns/day, 9.570 hours/ns, 29.025 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.658 | 33.658 | 33.658 | 0.0 | 97.69 Neigh | 0.37528 | 0.37528 | 0.37528 | 0.0 | 1.09 Comm | 0.10607 | 0.10607 | 0.10607 | 0.0 | 0.31 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.28826 | 0.28826 | 0.28826 | 0.0 | 0.84 Other | | 0.02618 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 812682 ave 812682 max 812682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812682 Ave neighs/atom = 203.171 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 312.876092327216, Press = 0.35401202200195 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -6069.2589 -6069.2589 -6232.872 -6232.872 316.52059 316.52059 236109.78 236109.78 -161.39809 -161.39809 47000 -6073.4515 -6073.4515 -6232.4899 -6232.4899 307.67066 307.67066 235649.71 235649.71 34.513035 34.513035 Loop time of 40.5895 on 1 procs for 1000 steps with 4000 atoms Performance: 2.129 ns/day, 11.275 hours/ns, 24.637 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.713 | 39.713 | 39.713 | 0.0 | 97.84 Neigh | 0.35424 | 0.35424 | 0.35424 | 0.0 | 0.87 Comm | 0.11417 | 0.11417 | 0.11417 | 0.0 | 0.28 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.3499 | 0.3499 | 0.3499 | 0.0 | 0.86 Other | | 0.05792 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 812626 ave 812626 max 812626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812626 Ave neighs/atom = 203.156 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.914809599197, Press = -0.122693814792432 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -6073.4515 -6073.4515 -6232.4899 -6232.4899 307.67066 307.67066 235649.71 235649.71 34.513035 34.513035 48000 -6073.6316 -6073.6316 -6232.6681 -6232.6681 307.66676 307.66676 235626.01 235626.01 51.424818 51.424818 Loop time of 37.4938 on 1 procs for 1000 steps with 4000 atoms Performance: 2.304 ns/day, 10.415 hours/ns, 26.671 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.761 | 36.761 | 36.761 | 0.0 | 98.05 Neigh | 0.29842 | 0.29842 | 0.29842 | 0.0 | 0.80 Comm | 0.13161 | 0.13161 | 0.13161 | 0.0 | 0.35 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.27587 | 0.27587 | 0.27587 | 0.0 | 0.74 Other | | 0.02639 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 813614 ave 813614 max 813614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813614 Ave neighs/atom = 203.404 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.899799801018, Press = 0.155112700029722 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -6073.6316 -6073.6316 -6232.6681 -6232.6681 307.66676 307.66676 235626.01 235626.01 51.424818 51.424818 49000 -6075.3066 -6075.3066 -6237.686 -6237.686 314.13398 314.13398 235783.1 235783.1 -65.009315 -65.009315 Loop time of 40.2485 on 1 procs for 1000 steps with 4000 atoms Performance: 2.147 ns/day, 11.180 hours/ns, 24.846 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.39 | 39.39 | 39.39 | 0.0 | 97.87 Neigh | 0.38198 | 0.38198 | 0.38198 | 0.0 | 0.95 Comm | 0.089171 | 0.089171 | 0.089171 | 0.0 | 0.22 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.331 | 0.331 | 0.331 | 0.0 | 0.82 Other | | 0.05673 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 813368 ave 813368 max 813368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813368 Ave neighs/atom = 203.342 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.944028207753, Press = 0.0848916418813523 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -6075.3066 -6075.3066 -6237.686 -6237.686 314.13398 314.13398 235783.1 235783.1 -65.009315 -65.009315 50000 -6072.7677 -6072.7677 -6235.2906 -6235.2906 314.41171 314.41171 235537.18 235537.18 69.714796 69.714796 Loop time of 35.4217 on 1 procs for 1000 steps with 4000 atoms Performance: 2.439 ns/day, 9.839 hours/ns, 28.231 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.569 | 34.569 | 34.569 | 0.0 | 97.59 Neigh | 0.39267 | 0.39267 | 0.39267 | 0.0 | 1.11 Comm | 0.075979 | 0.075979 | 0.075979 | 0.0 | 0.21 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.3443 | 0.3443 | 0.3443 | 0.0 | 0.97 Other | | 0.03935 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 812908 ave 812908 max 812908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812908 Ave neighs/atom = 203.227 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.924826677331, Press = 0.029574694229176 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -6072.7677 -6072.7677 -6235.2906 -6235.2906 314.41171 314.41171 235537.18 235537.18 69.714796 69.714796 51000 -6072.6945 -6072.6945 -6231.8398 -6231.8398 307.87735 307.87735 235814.06 235814.06 -34.904934 -34.904934 Loop time of 31.8672 on 1 procs for 1000 steps with 4000 atoms Performance: 2.711 ns/day, 8.852 hours/ns, 31.380 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.203 | 31.203 | 31.203 | 0.0 | 97.92 Neigh | 0.23644 | 0.23644 | 0.23644 | 0.0 | 0.74 Comm | 0.075117 | 0.075117 | 0.075117 | 0.0 | 0.24 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.32536 | 0.32536 | 0.32536 | 0.0 | 1.02 Other | | 0.02679 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 814310 ave 814310 max 814310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814310 Ave neighs/atom = 203.577 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.931202298504, Press = 0.245537710435053 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -6072.6945 -6072.6945 -6231.8398 -6231.8398 307.87735 307.87735 235814.06 235814.06 -34.904934 -34.904934 52000 -6076.4931 -6076.4931 -6236.7409 -6236.7409 310.01033 310.01033 235833.22 235833.22 -94.064187 -94.064187 Loop time of 33.1594 on 1 procs for 1000 steps with 4000 atoms Performance: 2.606 ns/day, 9.211 hours/ns, 30.157 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.415 | 32.415 | 32.415 | 0.0 | 97.76 Neigh | 0.34908 | 0.34908 | 0.34908 | 0.0 | 1.05 Comm | 0.095786 | 0.095786 | 0.095786 | 0.0 | 0.29 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.2728 | 0.2728 | 0.2728 | 0.0 | 0.82 Other | | 0.02647 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 811972 ave 811972 max 811972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 811972 Ave neighs/atom = 202.993 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.916889491778, Press = -0.176078748887338 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -6076.4931 -6076.4931 -6236.7409 -6236.7409 310.01033 310.01033 235833.22 235833.22 -94.064187 -94.064187 53000 -6072.5354 -6072.5354 -6234.3047 -6234.3047 312.95369 312.95369 235220.71 235220.71 234.16733 234.16733 Loop time of 40.876 on 1 procs for 1000 steps with 4000 atoms Performance: 2.114 ns/day, 11.354 hours/ns, 24.464 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.097 | 40.097 | 40.097 | 0.0 | 98.09 Neigh | 0.27176 | 0.27176 | 0.27176 | 0.0 | 0.66 Comm | 0.084433 | 0.084433 | 0.084433 | 0.0 | 0.21 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.37804 | 0.37804 | 0.37804 | 0.0 | 0.92 Other | | 0.04463 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 813634 ave 813634 max 813634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813634 Ave neighs/atom = 203.409 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.917140643306, Press = 0.146497255364239 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -6072.5354 -6072.5354 -6234.3047 -6234.3047 312.95369 312.95369 235220.71 235220.71 234.16733 234.16733 54000 -6072.9504 -6072.9504 -6235.5208 -6235.5208 314.50351 314.50351 236119.88 236119.88 -200.54766 -200.54766 Loop time of 32.8757 on 1 procs for 1000 steps with 4000 atoms Performance: 2.628 ns/day, 9.132 hours/ns, 30.418 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.271 | 32.271 | 32.271 | 0.0 | 98.16 Neigh | 0.23333 | 0.23333 | 0.23333 | 0.0 | 0.71 Comm | 0.074156 | 0.074156 | 0.074156 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27133 | 0.27133 | 0.27133 | 0.0 | 0.83 Other | | 0.02613 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 813948 ave 813948 max 813948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813948 Ave neighs/atom = 203.487 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.889049503947, Press = 0.125136836149523 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -6072.9504 -6072.9504 -6235.5208 -6235.5208 314.50351 314.50351 236119.88 236119.88 -200.54766 -200.54766 55000 -6067.1605 -6067.1605 -6231.6949 -6231.6949 318.30296 318.30296 235739.21 235739.21 28.922885 28.922885 Loop time of 34.9976 on 1 procs for 1000 steps with 4000 atoms Performance: 2.469 ns/day, 9.722 hours/ns, 28.573 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.216 | 34.216 | 34.216 | 0.0 | 97.77 Neigh | 0.30295 | 0.30295 | 0.30295 | 0.0 | 0.87 Comm | 0.1137 | 0.1137 | 0.1137 | 0.0 | 0.32 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.33817 | 0.33817 | 0.33817 | 0.0 | 0.97 Other | | 0.02699 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 812438 ave 812438 max 812438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812438 Ave neighs/atom = 203.109 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.893881849106, Press = -0.0217739053373791 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -6067.1605 -6067.1605 -6231.6949 -6231.6949 318.30296 318.30296 235739.21 235739.21 28.922885 28.922885 56000 -6069.9223 -6069.9223 -6234.4952 -6234.4952 318.37752 318.37752 235705.97 235705.97 10.14135 10.14135 Loop time of 31.8329 on 1 procs for 1000 steps with 4000 atoms Performance: 2.714 ns/day, 8.842 hours/ns, 31.414 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.137 | 31.137 | 31.137 | 0.0 | 97.81 Neigh | 0.26548 | 0.26548 | 0.26548 | 0.0 | 0.83 Comm | 0.092263 | 0.092263 | 0.092263 | 0.0 | 0.29 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.31205 | 0.31205 | 0.31205 | 0.0 | 0.98 Other | | 0.02639 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 813648 ave 813648 max 813648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813648 Ave neighs/atom = 203.412 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.909279769499, Press = 0.10921849827367 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -6069.9223 -6069.9223 -6234.4952 -6234.4952 318.37752 318.37752 235705.97 235705.97 10.14135 10.14135 57000 -6072.3455 -6072.3455 -6234.8726 -6234.8726 314.41967 314.41967 235833.48 235833.48 -63.085634 -63.085634 Loop time of 32.9115 on 1 procs for 1000 steps with 4000 atoms Performance: 2.625 ns/day, 9.142 hours/ns, 30.385 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.25 | 32.25 | 32.25 | 0.0 | 97.99 Neigh | 0.22775 | 0.22775 | 0.22775 | 0.0 | 0.69 Comm | 0.090089 | 0.090089 | 0.090089 | 0.0 | 0.27 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.317 | 0.317 | 0.317 | 0.0 | 0.96 Other | | 0.02688 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 813702 ave 813702 max 813702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813702 Ave neighs/atom = 203.425 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.929055674384, Press = 0.0917168739515099 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -6072.3455 -6072.3455 -6234.8726 -6234.8726 314.41967 314.41967 235833.48 235833.48 -63.085634 -63.085634 58000 -6069.2782 -6069.2782 -6232.679 -6232.679 316.10998 316.10998 235705.44 235705.44 28.043057 28.043057 Loop time of 30.3498 on 1 procs for 1000 steps with 4000 atoms Performance: 2.847 ns/day, 8.431 hours/ns, 32.949 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.696 | 29.696 | 29.696 | 0.0 | 97.85 Neigh | 0.25533 | 0.25533 | 0.25533 | 0.0 | 0.84 Comm | 0.08708 | 0.08708 | 0.08708 | 0.0 | 0.29 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28496 | 0.28496 | 0.28496 | 0.0 | 0.94 Other | | 0.02609 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 813230 ave 813230 max 813230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813230 Ave neighs/atom = 203.308 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.931877976475, Press = 0.0102012035051823 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -6069.2782 -6069.2782 -6232.679 -6232.679 316.10998 316.10998 235705.44 235705.44 28.043057 28.043057 59000 -6073.8328 -6073.8328 -6236.2143 -6236.2143 314.13818 314.13818 235646.87 235646.87 11.318172 11.318172 Loop time of 26.9354 on 1 procs for 1000 steps with 4000 atoms Performance: 3.208 ns/day, 7.482 hours/ns, 37.126 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.308 | 26.308 | 26.308 | 0.0 | 97.67 Neigh | 0.25395 | 0.25395 | 0.25395 | 0.0 | 0.94 Comm | 0.088193 | 0.088193 | 0.088193 | 0.0 | 0.33 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.25857 | 0.25857 | 0.25857 | 0.0 | 0.96 Other | | 0.02633 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 814400 ave 814400 max 814400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814400 Ave neighs/atom = 203.6 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.955319671604, Press = 0.211348122951054 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -6073.8328 -6073.8328 -6236.2143 -6236.2143 314.13818 314.13818 235646.87 235646.87 11.318172 11.318172 60000 -6066.4285 -6066.4285 -6230.339 -6230.339 317.09596 317.09596 236176.78 236176.78 -165.91993 -165.91993 Loop time of 26.715 on 1 procs for 1000 steps with 4000 atoms Performance: 3.234 ns/day, 7.421 hours/ns, 37.432 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.171 | 26.171 | 26.171 | 0.0 | 97.96 Neigh | 0.21334 | 0.21334 | 0.21334 | 0.0 | 0.80 Comm | 0.073633 | 0.073633 | 0.073633 | 0.0 | 0.28 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23139 | 0.23139 | 0.23139 | 0.0 | 0.87 Other | | 0.02605 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 813818 ave 813818 max 813818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813818 Ave neighs/atom = 203.454 Neighbor list builds = 6 Dangerous builds = 0 235694.250151266 LAMMPS calculation completed