LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000 # For Simulator : LAMMPS 19 Sep 2019 # Running on : LAMMPS 19 Mar 2020 # Lattice spacing in x,y,z = 2.85988 2.85988 2.85988 Created orthogonal box = (0 0 0) to (28.5988 28.5988 28.5988) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000333071 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXE6nBy9/Fe_Byggmastar.tersoff.zbl with DATE: 2018-09-11 Initial system volume: 23390.6613854917 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on 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) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8611.26 -8611.26 -8697.343 -8697.343 333.15 333.15 23390.661 23390.661 3930.8991 3930.8991 1000 -8526.3547 -8526.3547 -8614.3203 -8614.3203 340.43586 340.43586 23640.754 23640.754 -1724.5572 -1724.5572 Loop time of 71.433 on 1 procs for 1000 steps with 2000 atoms Performance: 1.210 ns/day, 19.843 hours/ns, 13.999 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.243 | 71.243 | 71.243 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018002 | 0.018002 | 0.018002 | 0.0 | 0.03 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.14269 | 0.14269 | 0.14269 | 0.0 | 0.20 Other | | 0.02902 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 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) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8526.3547 -8526.3547 -8614.3203 -8614.3203 340.43586 340.43586 23640.754 23640.754 -1724.5572 -1724.5572 2000 -8521.8405 -8521.8405 -8611.8996 -8611.8996 348.53797 348.53797 23659.603 23659.603 -1748.3168 -1748.3168 Loop time of 67.4195 on 1 procs for 1000 steps with 2000 atoms Performance: 1.282 ns/day, 18.728 hours/ns, 14.832 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.294 | 67.294 | 67.294 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018005 | 0.018005 | 0.018005 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.098616 | 0.098616 | 0.098616 | 0.0 | 0.15 Other | | 0.008901 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 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: 116038 ave 116038 max 116038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116038 Ave neighs/atom = 58.019 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) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8521.8405 -8521.8405 -8611.8996 -8611.8996 348.53797 348.53797 23659.603 23659.603 -1748.3168 -1748.3168 3000 -8527.886 -8527.886 -8612.7046 -8612.7046 328.2564 328.2564 23606.623 23606.623 768.45796 768.45796 Loop time of 68.491 on 1 procs for 1000 steps with 2000 atoms Performance: 1.261 ns/day, 19.025 hours/ns, 14.600 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.343 | 68.343 | 68.343 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017989 | 0.017989 | 0.017989 | 0.0 | 0.03 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.18 Other | | 0.009021 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8527.886 -8527.886 -8612.7046 -8612.7046 328.2564 328.2564 23606.623 23606.623 768.45796 768.45796 4000 -8522.685 -8522.685 -8612.1924 -8612.1924 346.40311 346.40311 23632.322 23632.322 -417.67319 -417.67319 Loop time of 69.1033 on 1 procs for 1000 steps with 2000 atoms Performance: 1.250 ns/day, 19.195 hours/ns, 14.471 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.975 | 68.975 | 68.975 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018527 | 0.018527 | 0.018527 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.10001 | 0.10001 | 0.10001 | 0.0 | 0.14 Other | | 0.009386 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116036 ave 116036 max 116036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116036 Ave neighs/atom = 58.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8522.685 -8522.685 -8612.1924 -8612.1924 346.40311 346.40311 23632.322 23632.322 -417.67319 -417.67319 5000 -8526.1515 -8526.1515 -8614.411 -8614.411 341.57314 341.57314 23636.144 23636.144 -876.03074 -876.03074 Loop time of 69.9639 on 1 procs for 1000 steps with 2000 atoms Performance: 1.235 ns/day, 19.434 hours/ns, 14.293 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 | 69.775 | 69.775 | 69.775 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038537 | 0.038537 | 0.038537 | 0.0 | 0.06 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14111 | 0.14111 | 0.14111 | 0.0 | 0.20 Other | | 0.00948 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116036 ave 116036 max 116036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116036 Ave neighs/atom = 58.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 330.109235433177, Press = 206.947529381989 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8526.1515 -8526.1515 -8614.411 -8614.411 341.57314 341.57314 23636.144 23636.144 -876.03074 -876.03074 6000 -8523.2289 -8523.2289 -8609.7446 -8609.7446 334.82465 334.82465 23611.624 23611.624 1335.6108 1335.6108 Loop time of 68.2795 on 1 procs for 1000 steps with 2000 atoms Performance: 1.265 ns/day, 18.967 hours/ns, 14.646 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 | 68.168 | 68.168 | 68.168 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018514 | 0.018514 | 0.018514 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.083732 | 0.083732 | 0.083732 | 0.0 | 0.12 Other | | 0.009454 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116026 ave 116026 max 116026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116026 Ave neighs/atom = 58.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.199044974896, Press = -0.644646354251217 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8523.2289 -8523.2289 -8609.7446 -8609.7446 334.82465 334.82465 23611.624 23611.624 1335.6108 1335.6108 7000 -8524.9054 -8524.9054 -8612.4085 -8612.4085 338.64608 338.64608 23654.752 23654.752 -2109.6149 -2109.6149 Loop time of 67.4728 on 1 procs for 1000 steps with 2000 atoms Performance: 1.281 ns/day, 18.742 hours/ns, 14.821 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.346 | 67.346 | 67.346 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018568 | 0.018568 | 0.018568 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.098857 | 0.098857 | 0.098857 | 0.0 | 0.15 Other | | 0.009466 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116034 ave 116034 max 116034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116034 Ave neighs/atom = 58.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.495689703299, Press = -28.0155014495065 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8524.9054 -8524.9054 -8612.4085 -8612.4085 338.64608 338.64608 23654.752 23654.752 -2109.6149 -2109.6149 8000 -8523.13 -8523.13 -8611.2612 -8611.2612 341.07694 341.07694 23674.228 23674.228 -3338.2201 -3338.2201 Loop time of 66.8369 on 1 procs for 1000 steps with 2000 atoms Performance: 1.293 ns/day, 18.566 hours/ns, 14.962 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.721 | 66.721 | 66.721 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018594 | 0.018594 | 0.018594 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.087867 | 0.087867 | 0.087867 | 0.0 | 0.13 Other | | 0.009415 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.048877042786, Press = 11.3523309714453 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8523.13 -8523.13 -8611.2612 -8611.2612 341.07694 341.07694 23674.228 23674.228 -3338.2201 -3338.2201 9000 -8524.8032 -8524.8032 -8609.7757 -8609.7757 328.85232 328.85232 23620.766 23620.766 273.82035 273.82035 Loop time of 67.6177 on 1 procs for 1000 steps with 2000 atoms Performance: 1.278 ns/day, 18.783 hours/ns, 14.789 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.485 | 67.485 | 67.485 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038393 | 0.038393 | 0.038393 | 0.0 | 0.06 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.0846 | 0.0846 | 0.0846 | 0.0 | 0.13 Other | | 0.009325 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116028 ave 116028 max 116028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116028 Ave neighs/atom = 58.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.896100760524, Press = 15.2349959356211 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8524.8032 -8524.8032 -8609.7757 -8609.7757 328.85232 328.85232 23620.766 23620.766 273.82035 273.82035 10000 -8526.4677 -8526.4677 -8610.0134 -8610.0134 323.3304 323.3304 23600.543 23600.543 1956.3302 1956.3302 Loop time of 67.9343 on 1 procs for 1000 steps with 2000 atoms Performance: 1.272 ns/day, 18.871 hours/ns, 14.720 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.823 | 67.823 | 67.823 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018401 | 0.018401 | 0.018401 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.083441 | 0.083441 | 0.083441 | 0.0 | 0.12 Other | | 0.009368 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116024 ave 116024 max 116024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116024 Ave neighs/atom = 58.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.365703675978, Press = 1.7642120772585 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8526.4677 -8526.4677 -8610.0134 -8610.0134 323.3304 323.3304 23600.543 23600.543 1956.3302 1956.3302 11000 -8523.4998 -8523.4998 -8608.7214 -8608.7214 329.81615 329.81615 23641.233 23641.233 -848.32779 -848.32779 Loop time of 67.1997 on 1 procs for 1000 steps with 2000 atoms Performance: 1.286 ns/day, 18.667 hours/ns, 14.881 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 | 66.986 | 66.986 | 66.986 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018525 | 0.018525 | 0.018525 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1863 | 0.1863 | 0.1863 | 0.0 | 0.28 Other | | 0.009312 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116022 ave 116022 max 116022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116022 Ave neighs/atom = 58.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.140286831127, Press = -17.660284820329 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8523.4998 -8523.4998 -8608.7214 -8608.7214 329.81615 329.81615 23641.233 23641.233 -848.32779 -848.32779 12000 -8527.3197 -8527.3197 -8612.0137 -8612.0137 327.77451 327.77451 23677.901 23677.901 -3547.2032 -3547.2032 Loop time of 68.9838 on 1 procs for 1000 steps with 2000 atoms Performance: 1.252 ns/day, 19.162 hours/ns, 14.496 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.852 | 68.852 | 68.852 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038496 | 0.038496 | 0.038496 | 0.0 | 0.06 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.08353 | 0.08353 | 0.08353 | 0.0 | 0.12 Other | | 0.0093 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116056 ave 116056 max 116056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116056 Ave neighs/atom = 58.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.992789700887, Press = 2.58324588207719 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8527.3197 -8527.3197 -8612.0137 -8612.0137 327.77451 327.77451 23677.901 23677.901 -3547.2032 -3547.2032 13000 -8523.3818 -8523.3818 -8609.5267 -8609.5267 333.38977 333.38977 23639.685 23639.685 -637.5247 -637.5247 Loop time of 69.8065 on 1 procs for 1000 steps with 2000 atoms Performance: 1.238 ns/day, 19.391 hours/ns, 14.325 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.675 | 69.675 | 69.675 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018746 | 0.018746 | 0.018746 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10331 | 0.10331 | 0.10331 | 0.0 | 0.15 Other | | 0.009794 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.620607102923, Press = 8.50987269098008 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8523.3818 -8523.3818 -8609.5267 -8609.5267 333.38977 333.38977 23639.685 23639.685 -637.5247 -637.5247 14000 -8522.8753 -8522.8753 -8610.5344 -8610.5344 339.24969 339.24969 23612.397 23612.397 1469.6394 1469.6394 Loop time of 66.8085 on 1 procs for 1000 steps with 2000 atoms Performance: 1.293 ns/day, 18.558 hours/ns, 14.968 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.677 | 66.677 | 66.677 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018532 | 0.018532 | 0.018532 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1034 | 0.1034 | 0.1034 | 0.0 | 0.15 Other | | 0.009298 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116030 ave 116030 max 116030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116030 Ave neighs/atom = 58.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.497314243919, Press = 4.12441272225108 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8522.8753 -8522.8753 -8610.5344 -8610.5344 339.24969 339.24969 23612.397 23612.397 1469.6394 1469.6394 15000 -8527.0249 -8527.0249 -8612.7154 -8612.7154 331.631 331.631 23598.229 23598.229 2031.6052 2031.6052 Loop time of 68.8503 on 1 procs for 1000 steps with 2000 atoms Performance: 1.255 ns/day, 19.125 hours/ns, 14.524 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.699 | 68.699 | 68.699 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018594 | 0.018594 | 0.018594 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10323 | 0.10323 | 0.10323 | 0.0 | 0.15 Other | | 0.02931 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.363077589871, Press = 1.7916024705155 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8527.0249 -8527.0249 -8612.7154 -8612.7154 331.631 331.631 23598.229 23598.229 2031.6052 2031.6052 16000 -8525.8515 -8525.8515 -8610.4585 -8610.4585 327.43761 327.43761 23635.623 23635.623 -498.25316 -498.25316 Loop time of 68.9398 on 1 procs for 1000 steps with 2000 atoms Performance: 1.253 ns/day, 19.150 hours/ns, 14.505 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.759 | 68.759 | 68.759 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018352 | 0.018352 | 0.018352 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15369 | 0.15369 | 0.15369 | 0.0 | 0.22 Other | | 0.009244 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116030 ave 116030 max 116030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116030 Ave neighs/atom = 58.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.359366841406, Press = -4.91462641028232 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8525.8515 -8525.8515 -8610.4585 -8610.4585 327.43761 327.43761 23635.623 23635.623 -498.25316 -498.25316 17000 -8524.197 -8524.197 -8611.2522 -8611.2522 336.91295 336.91295 23706.456 23706.456 -5597.7738 -5597.7738 Loop time of 67.908 on 1 procs for 1000 steps with 2000 atoms Performance: 1.272 ns/day, 18.863 hours/ns, 14.726 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.776 | 67.776 | 67.776 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038528 | 0.038528 | 0.038528 | 0.0 | 0.06 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.083885 | 0.083885 | 0.083885 | 0.0 | 0.12 Other | | 0.009495 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116026 ave 116026 max 116026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116026 Ave neighs/atom = 58.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.26881161181, Press = 2.41563529877239 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8524.197 -8524.197 -8611.2522 -8611.2522 336.91295 336.91295 23706.456 23706.456 -5597.7738 -5597.7738 18000 -8525.9768 -8525.9768 -8611.8343 -8611.8343 332.27736 332.27736 23615.19 23615.19 871.8727 871.8727 Loop time of 63.7772 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.716 hours/ns, 15.680 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.643 | 63.643 | 63.643 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018486 | 0.018486 | 0.018486 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.10361 | 0.10361 | 0.10361 | 0.0 | 0.16 Other | | 0.01199 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116034 ave 116034 max 116034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116034 Ave neighs/atom = 58.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.347992449746, Press = 11.1825058791394 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8525.9768 -8525.9768 -8611.8343 -8611.8343 332.27736 332.27736 23615.19 23615.19 871.8727 871.8727 19000 -8524.2288 -8524.2288 -8612.0842 -8612.0842 340.00963 340.00963 23589.968 23589.968 2727.9918 2727.9918 Loop time of 62.5545 on 1 procs for 1000 steps with 2000 atoms Performance: 1.381 ns/day, 17.376 hours/ns, 15.986 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.443 | 62.443 | 62.443 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018409 | 0.018409 | 0.018409 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083741 | 0.083741 | 0.083741 | 0.0 | 0.13 Other | | 0.009338 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116030 ave 116030 max 116030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116030 Ave neighs/atom = 58.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.411995885016, Press = 3.13937003891494 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8524.2288 -8524.2288 -8612.0842 -8612.0842 340.00963 340.00963 23589.968 23589.968 2727.9918 2727.9918 20000 -8528.7782 -8528.7782 -8614.1831 -8614.1831 330.52576 330.52576 23619.414 23619.414 79.339583 79.339583 Loop time of 62.4146 on 1 procs for 1000 steps with 2000 atoms Performance: 1.384 ns/day, 17.337 hours/ns, 16.022 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.303 | 62.303 | 62.303 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018472 | 0.018472 | 0.018472 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.083647 | 0.083647 | 0.083647 | 0.0 | 0.13 Other | | 0.009272 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116032 ave 116032 max 116032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116032 Ave neighs/atom = 58.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.332152997106, Press = -0.832814469458167 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8528.7782 -8528.7782 -8614.1831 -8614.1831 330.52576 330.52576 23619.414 23619.414 79.339583 79.339583 21000 -8524.745 -8524.745 -8610.4363 -8610.4363 331.63396 331.63396 23645.461 23645.461 -1032.7389 -1032.7389 Loop time of 61.4534 on 1 procs for 1000 steps with 2000 atoms Performance: 1.406 ns/day, 17.070 hours/ns, 16.273 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.301 | 61.301 | 61.301 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018646 | 0.018646 | 0.018646 | 0.0 | 0.03 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12485 | 0.12485 | 0.12485 | 0.0 | 0.20 Other | | 0.009339 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.233746351263, Press = 1.6041360024686 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8524.745 -8524.745 -8610.4363 -8610.4363 331.63396 331.63396 23645.461 23645.461 -1032.7389 -1032.7389 22000 -8523.0477 -8523.0477 -8610.9898 -8610.9898 340.34475 340.34475 23626.791 23626.791 476.15772 476.15772 Loop time of 63.7645 on 1 procs for 1000 steps with 2000 atoms Performance: 1.355 ns/day, 17.712 hours/ns, 15.683 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.635 | 63.635 | 63.635 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018759 | 0.018759 | 0.018759 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10162 | 0.10162 | 0.10162 | 0.0 | 0.16 Other | | 0.009531 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.067953272162, Press = 5.42383291799719 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8523.0477 -8523.0477 -8610.9898 -8610.9898 340.34475 340.34475 23626.791 23626.791 476.15772 476.15772 23000 -8527.272 -8527.272 -8611.5927 -8611.5927 326.32965 326.32965 23574.613 23574.613 3793.0706 3793.0706 Loop time of 63.9437 on 1 procs for 1000 steps with 2000 atoms Performance: 1.351 ns/day, 17.762 hours/ns, 15.639 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.831 | 63.831 | 63.831 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019736 | 0.019736 | 0.019736 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.083494 | 0.083494 | 0.083494 | 0.0 | 0.13 Other | | 0.009306 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116034 ave 116034 max 116034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116034 Ave neighs/atom = 58.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.995033857958, Press = 0.511839668461334 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8527.272 -8527.272 -8611.5927 -8611.5927 326.32965 326.32965 23574.613 23574.613 3793.0706 3793.0706 24000 -8524.8753 -8524.8753 -8609.8679 -8609.8679 328.93013 328.93013 23639.479 23639.479 -639.93062 -639.93062 Loop time of 62.8305 on 1 procs for 1000 steps with 2000 atoms Performance: 1.375 ns/day, 17.453 hours/ns, 15.916 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.707 | 62.707 | 62.707 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030851 | 0.030851 | 0.030851 | 0.0 | 0.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.083245 | 0.083245 | 0.083245 | 0.0 | 0.13 Other | | 0.009372 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116024 ave 116024 max 116024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116024 Ave neighs/atom = 58.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.947068094874, Press = -3.65498393105624 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8524.8753 -8524.8753 -8609.8679 -8609.8679 328.93013 328.93013 23639.479 23639.479 -639.93062 -639.93062 25000 -8524.5722 -8524.5722 -8611.433 -8611.433 336.16006 336.16006 23660.617 23660.617 -2342.499 -2342.499 Loop time of 62.7624 on 1 procs for 1000 steps with 2000 atoms Performance: 1.377 ns/day, 17.434 hours/ns, 15.933 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.59 | 62.59 | 62.59 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01856 | 0.01856 | 0.01856 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14398 | 0.14398 | 0.14398 | 0.0 | 0.23 Other | | 0.009349 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116036 ave 116036 max 116036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116036 Ave neighs/atom = 58.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.98122470858, Press = 1.35239324549685 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8524.5722 -8524.5722 -8611.433 -8611.433 336.16006 336.16006 23660.617 23660.617 -2342.499 -2342.499 26000 -8525.0388 -8525.0388 -8612.2537 -8612.2537 337.53074 337.53074 23611.139 23611.139 1026.7725 1026.7725 Loop time of 60.7099 on 1 procs for 1000 steps with 2000 atoms Performance: 1.423 ns/day, 16.864 hours/ns, 16.472 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.596 | 60.596 | 60.596 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018511 | 0.018511 | 0.018511 | 0.0 | 0.03 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.086116 | 0.086116 | 0.086116 | 0.0 | 0.14 Other | | 0.009374 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116030 ave 116030 max 116030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116030 Ave neighs/atom = 58.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.961415819268, Press = 3.94633726920948 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8525.0388 -8525.0388 -8612.2537 -8612.2537 337.53074 337.53074 23611.139 23611.139 1026.7725 1026.7725 27000 -8523.1186 -8523.1186 -8609.0953 -8609.0953 332.73859 332.73859 23603.479 23603.479 1927.3033 1927.3033 Loop time of 55.1085 on 1 procs for 1000 steps with 2000 atoms Performance: 1.568 ns/day, 15.308 hours/ns, 18.146 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.977 | 54.977 | 54.977 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018652 | 0.018652 | 0.018652 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1036 | 0.1036 | 0.1036 | 0.0 | 0.19 Other | | 0.009349 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116024 ave 116024 max 116024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116024 Ave neighs/atom = 58.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.064307942634, Press = 0.409134931351277 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8523.1186 -8523.1186 -8609.0953 -8609.0953 332.73859 332.73859 23603.479 23603.479 1927.3033 1927.3033 28000 -8526.7704 -8526.7704 -8610.1013 -8610.1013 322.49947 322.49947 23639.354 23639.354 -1147.6725 -1147.6725 Loop time of 53.4662 on 1 procs for 1000 steps with 2000 atoms Performance: 1.616 ns/day, 14.852 hours/ns, 18.703 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.355 | 53.355 | 53.355 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018502 | 0.018502 | 0.018502 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083618 | 0.083618 | 0.083618 | 0.0 | 0.16 Other | | 0.009333 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116040 ave 116040 max 116040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116040 Ave neighs/atom = 58.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.157578748484, Press = -1.18202813624804 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8526.7704 -8526.7704 -8610.1013 -8610.1013 322.49947 322.49947 23639.354 23639.354 -1147.6725 -1147.6725 29000 -8524.699 -8524.699 -8609.9309 -8609.9309 329.8563 329.8563 23672.686 23672.686 -3390.4136 -3390.4136 Loop time of 53.3368 on 1 procs for 1000 steps with 2000 atoms Performance: 1.620 ns/day, 14.816 hours/ns, 18.749 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.226 | 53.226 | 53.226 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018354 | 0.018354 | 0.018354 | 0.0 | 0.03 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.083328 | 0.083328 | 0.083328 | 0.0 | 0.16 Other | | 0.00938 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116036 ave 116036 max 116036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116036 Ave neighs/atom = 58.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.206045914723, Press = 3.70173034670726 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8524.699 -8524.699 -8609.9309 -8609.9309 329.8563 329.8563 23672.686 23672.686 -3390.4136 -3390.4136 30000 -8522.9374 -8522.9374 -8610.3571 -8610.3571 338.32296 338.32296 23608.365 23608.365 1513.6542 1513.6542 Loop time of 53.5483 on 1 procs for 1000 steps with 2000 atoms Performance: 1.613 ns/day, 14.875 hours/ns, 18.675 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.436 | 53.436 | 53.436 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018691 | 0.018691 | 0.018691 | 0.0 | 0.03 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.084215 | 0.084215 | 0.084215 | 0.0 | 0.16 Other | | 0.009591 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116028 ave 116028 max 116028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116028 Ave neighs/atom = 58.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.174277995174, Press = 2.49908687244874 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8522.9374 -8522.9374 -8610.3571 -8610.3571 338.32296 338.32296 23608.365 23608.365 1513.6542 1513.6542 31000 -8526.7876 -8526.7876 -8611.736 -8611.736 328.75914 328.75914 23616.843 23616.843 647.74953 647.74953 Loop time of 53.4065 on 1 procs for 1000 steps with 2000 atoms Performance: 1.618 ns/day, 14.835 hours/ns, 18.724 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.29 | 53.29 | 53.29 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01842 | 0.01842 | 0.01842 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.088634 | 0.088634 | 0.088634 | 0.0 | 0.17 Other | | 0.00929 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116032 ave 116032 max 116032 m20 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.7314136457, Press = 0.918881905596255 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8531.4463 -8531.4463 -8616.0549 -8616.0549 327.44383 327.44383 23606.183 23606.183 1193.4139 1193.4139 32000 -8535.6884 -8535.6884 -8616.0756 -8616.0756 311.10704 311.10704 23575.126 23575.126 2844.5696 2844.5696 Loop time of 51.4412 on 1 procs for 1000 steps with 2000 atoms Performance: 1.680 ns/day, 14.289 hours/ns, 19.440 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.331 | 51.331 | 51.331 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018135 | 0.018135 | 0.018135 | 0.0 | 0.04 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.082337 | 0.082337 | 0.082337 | 0.0 | 0.16 Other | | 0.009296 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116028 ave 116028 max 116028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116028 Ave neighs/atom = 58.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.846302539613, Press = 0.0355378413214087 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8535.6884 -8535.6884 -8616.0756 -8616.0756 311.10704 311.10704 23575.126 23575.126 2844.5696 2844.5696 33000 -8532.9047 -8532.9047 -8616.1156 -8616.1156 322.03477 322.03477 23574.92 23574.92 3126.3186 3126.3186 Loop time of 50.858 on 1 procs for 1000 steps with 2000 atoms Performance: 1.699 ns/day, 14.127 hours/ns, 19.663 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.748 | 50.748 | 50.748 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017918 | 0.017918 | 0.017918 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.082293 | 0.082293 | 0.082293 | 0.0 | 0.16 Other | | 0.009382 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116026 ave 116026 max 116026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116026 Ave neighs/atom = 58.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.887784022763, Press = -1.6745337063896 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8532.9047 -8532.9047 -8616.1156 -8616.1156 322.03477 322.03477 23574.92 23574.92 3126.3186 3126.3186 34000 -8540.4904 -8540.4904 -8617.636 -8617.636 298.56139 298.56139 23587.207 23587.207 1744.0948 1744.0948 Loop time of 50.8349 on 1 procs for 1000 steps with 2000 atoms Performance: 1.700 ns/day, 14.121 hours/ns, 19.672 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.725 | 50.725 | 50.725 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018029 | 0.018029 | 0.018029 | 0.0 | 0.04 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.082394 | 0.082394 | 0.082394 | 0.0 | 0.16 Other | | 0.009358 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116024 ave 116024 max 116024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116024 Ave neighs/atom = 58.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.866576072009, Press = -1.79596655350908 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8540.4904 -8540.4904 -8617.636 -8617.636 298.56139 298.56139 23587.207 23587.207 1744.0948 1744.0948 35000 -8533.2328 -8533.2328 -8614.557 -8614.557 314.73323 314.73323 23611.621 23611.621 667.8948 667.8948 Loop time of 50.9232 on 1 procs for 1000 steps with 2000 atoms Performance: 1.697 ns/day, 14.145 hours/ns, 19.637 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.812 | 50.812 | 50.812 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018031 | 0.018031 | 0.018031 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.082055 | 0.082055 | 0.082055 | 0.0 | 0.16 Other | | 0.01076 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116034 ave 116034 max 116034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116034 Ave neighs/atom = 58.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.805680027894, Press = -1.29839083441317 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8533.2328 -8533.2328 -8614.557 -8614.557 314.73323 314.73323 23611.621 23611.621 667.8948 667.8948 36000 -8533.8808 -8533.8808 -8614.9397 -8614.9397 313.70646 313.70646 23616.064 23616.064 117.57546 117.57546 Loop time of 50.7566 on 1 procs for 1000 steps with 2000 atoms Performance: 1.702 ns/day, 14.099 hours/ns, 19.702 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.648 | 50.648 | 50.648 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017835 | 0.017835 | 0.017835 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.081851 | 0.081851 | 0.081851 | 0.0 | 0.16 Other | | 0.009371 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116022 ave 116022 max 116022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116022 Ave neighs/atom = 58.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.781533255125, Press = -2.81195042091174 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8533.8808 -8533.8808 -8614.9397 -8614.9397 313.70646 313.70646 23616.064 23616.064 117.57546 117.57546 37000 -8536.9521 -8536.9521 -8616.6172 -8616.6172 308.31207 308.31207 23623.64 23623.64 -672.02696 -672.02696 Loop time of 50.768 on 1 procs for 1000 steps with 2000 atoms Performance: 1.702 ns/day, 14.102 hours/ns, 19.697 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.658 | 50.658 | 50.658 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018164 | 0.018164 | 0.018164 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.082172 | 0.082172 | 0.082172 | 0.0 | 0.16 Other | | 0.009411 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116022 ave 116022 max 116022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116022 Ave neighs/atom = 58.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.825789965171, Press = -3.78441177216333 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8536.9521 -8536.9521 -8616.6172 -8616.6172 308.31207 308.31207 23623.64 23623.64 -672.02696 -672.02696 38000 -8534.1415 -8534.1415 -8613.6049 -8613.6049 307.53157 307.53157 23645.405 23645.405 -1729.7242 -1729.7242 Loop time of 50.7865 on 1 procs for 1000 steps with 2000 atoms Performance: 1.701 ns/day, 14.107 hours/ns, 19.690 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.677 | 50.677 | 50.677 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017977 | 0.017977 | 0.017977 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.082209 | 0.082209 | 0.082209 | 0.0 | 0.16 Other | | 0.0094 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116022 ave 116022 max 116022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116022 Ave neighs/atom = 58.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.843157141356, Press = -2.75633987520504 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8534.1415 -8534.1415 -8613.6049 -8613.6049 307.53157 307.53157 23645.405 23645.405 -1729.7242 -1729.7242 39000 -8533.2869 -8533.2869 -8613.226 -8613.226 309.37235 309.37235 23631.474 23631.474 -682.43789 -682.43789 Loop time of 50.3778 on 1 procs for 1000 steps with 2000 atoms Performance: 1.715 ns/day, 13.994 hours/ns, 19.850 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.267 | 50.267 | 50.267 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018019 | 0.018019 | 0.018019 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.083023 | 0.083023 | 0.083023 | 0.0 | 0.16 Other | | 0.00942 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116032 ave 116032 max 116032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116032 Ave neighs/atom = 58.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.891370043013, Press = -1.13411706153877 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8533.2869 -8533.2869 -8613.226 -8613.226 309.37235 309.37235 23631.474 23631.474 -682.43789 -682.43789 40000 -8536.5428 -8536.5428 -8615.7843 -8615.7843 306.67267 306.67267 23632.079 23632.079 -1128.2313 -1128.2313 Loop time of 50.4479 on 1 procs for 1000 steps with 2000 atoms Performance: 1.713 ns/day, 14.013 hours/ns, 19.822 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.338 | 50.338 | 50.338 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018 | 0.018 | 0.018 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082597 | 0.082597 | 0.082597 | 0.0 | 0.16 Other | | 0.009399 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116028 ave 116028 max 116028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116028 Ave neighs/atom = 58.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.975457012317, Press = -0.936520873660804 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8536.5428 -8536.5428 -8615.7843 -8615.7843 306.67267 306.67267 23632.079 23632.079 -1128.2313 -1128.2313 41000 -8534.5495 -8534.5495 -8616.0836 -8616.0836 315.54528 315.54528 23626.016 23626.016 -824.70671 -824.70671 Loop time of 50.2949 on 1 procs for 1000 steps with 2000 atoms Performance: 1.718 ns/day, 13.971 hours/ns, 19.883 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.185 | 50.185 | 50.185 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01782 | 0.01782 | 0.01782 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.082928 | 0.082928 | 0.082928 | 0.0 | 0.16 Other | | 0.00934 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.98589009901, Press = -0.599019448958557 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8534.5495 -8534.5495 -8616.0836 -8616.0836 315.54528 315.54528 23626.016 23626.016 -824.70671 -824.70671 42000 -8533.6889 -8533.6889 -8613.9617 -8613.9617 310.66398 310.66398 23622.136 23622.136 -208.53475 -208.53475 Loop time of 50.4841 on 1 procs for 1000 steps with 2000 atoms Performance: 1.711 ns/day, 14.023 hours/ns, 19.808 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.374 | 50.374 | 50.374 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01784 | 0.01784 | 0.01784 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.082339 | 0.082339 | 0.082339 | 0.0 | 0.16 Other | | 0.009378 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.965539817858, Press = -0.421556767080672 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8533.6889 -8533.6889 -8613.9617 -8613.9617 310.66398 310.66398 23622.136 23622.136 -208.53475 -208.53475 43000 -8535.9312 -8535.9312 -8615.595 -8615.595 308.30729 308.30729 23623.525 23623.525 -404.66072 -404.66072 Loop time of 51.0685 on 1 procs for 1000 steps with 2000 atoms Performance: 1.692 ns/day, 14.186 hours/ns, 19.582 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.959 | 50.959 | 50.959 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017999 | 0.017999 | 0.017999 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.082155 | 0.082155 | 0.082155 | 0.0 | 0.16 Other | | 0.009337 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116026 ave 116026 max 116026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116026 Ave neighs/atom = 58.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.982348737927, Press = -0.577258888364093 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8535.9312 -8535.9312 -8615.595 -8615.595 308.30729 308.30729 23623.525 23623.525 -404.66072 -404.66072 44000 -8532.3114 -8532.3114 -8614.0931 -8614.0931 316.50382 316.50382 23619.927 23619.927 -34.918083 -34.918083 Loop time of 50.8149 on 1 procs for 1000 steps with 2000 atoms Performance: 1.700 ns/day, 14.115 hours/ns, 19.679 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.705 | 50.705 | 50.705 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017913 | 0.017913 | 0.017913 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.082658 | 0.082658 | 0.082658 | 0.0 | 0.16 Other | | 0.009439 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116014 ave 116014 max 116014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116014 Ave neighs/atom = 58.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.066624641552, Press = -0.904455153631371 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8532.3114 -8532.3114 -8614.0931 -8614.0931 316.50382 316.50382 23619.927 23619.927 -34.918083 -34.918083 45000 -8535.1235 -8535.1235 -8614.2338 -8614.2338 306.16515 306.16515 23631.613 23631.613 -867.35741 -867.35741 Loop time of 50.9543 on 1 procs for 1000 steps with 2000 atoms Performance: 1.696 ns/day, 14.154 hours/ns, 19.625 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.845 | 50.845 | 50.845 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018029 | 0.018029 | 0.018029 | 0.0 | 0.04 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.082308 | 0.082308 | 0.082308 | 0.0 | 0.16 Other | | 0.009374 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116022 ave 116022 max 116022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116022 Ave neighs/atom = 58.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.115344552767, Press = -1.0437259010738 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8535.1235 -8535.1235 -8614.2338 -8614.2338 306.16515 306.16515 23631.613 23631.613 -867.35741 -867.35741 46000 -8536.3079 -8536.3079 -8617.5899 -8617.5899 314.56967 314.56967 23633.425 23633.425 -1297.1275 -1297.1275 Loop time of 51.1459 on 1 procs for 1000 steps with 2000 atoms Performance: 1.689 ns/day, 14.207 hours/ns, 19.552 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.036 | 51.036 | 51.036 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018037 | 0.018037 | 0.018037 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.082752 | 0.082752 | 0.082752 | 0.0 | 0.16 Other | | 0.009386 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116020 ave 116020 max 116020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116020 Ave neighs/atom = 58.01 Neighbor list builds = 0 Dangerous builds = 0 23617.020251178 LAMMPS calculation completed