LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_XuWangQian_2022_NiPd__SM_559286646876_000 # For Simulator : LAMMPS 29 Sep 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.8900001 3.8900001 3.8900001 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (38.900001 38.900001 38.900001) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (38.900001 38.900001 38.900001) create_atoms CPU = 0.007 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 58863.8717328886 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_559286646876_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.8996314 ghost atom cutoff = 8.8996314 binsize = 4.4498157, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15398.129 -15398.129 -15560 -15560 313.15 313.15 58863.872 58863.872 2937.1977 2937.1977 1000 -15229.107 -15229.107 -15397.546 -15397.546 325.85613 325.85613 59619.037 59619.037 276.82251 276.82251 Loop time of 150.436 on 1 procs for 1000 steps with 4000 atoms Performance: 0.574 ns/day, 41.788 hours/ns, 6.647 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.14 | 149.14 | 149.14 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24636 | 0.24636 | 0.24636 | 0.0 | 0.16 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.92293 | 0.92293 | 0.92293 | 0.0 | 0.61 Other | | 0.1243 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400000.0 ave 400000 max 400000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400000 Ave neighs/atom = 100.00000 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) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15229.107 -15229.107 -15397.546 -15397.546 325.85613 325.85613 59619.037 59619.037 276.82251 276.82251 2000 -15239.56 -15239.56 -15397.906 -15397.906 306.33208 306.33208 59632.212 59632.212 -228.412 -228.412 Loop time of 131.096 on 1 procs for 1000 steps with 4000 atoms Performance: 0.659 ns/day, 36.416 hours/ns, 7.628 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.07 | 130.07 | 130.07 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20569 | 0.20569 | 0.20569 | 0.0 | 0.16 Output | 0.00022491 | 0.00022491 | 0.00022491 | 0.0 | 0.00 Modify | 0.71075 | 0.71075 | 0.71075 | 0.0 | 0.54 Other | | 0.1047 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396988.0 ave 396988 max 396988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396988 Ave neighs/atom = 99.247000 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) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15239.56 -15239.56 -15397.906 -15397.906 306.33208 306.33208 59632.212 59632.212 -228.412 -228.412 3000 -15236.389 -15236.389 -15398.384 -15398.384 313.38863 313.38863 59662.493 59662.493 -1183.8485 -1183.8485 Loop time of 135.107 on 1 procs for 1000 steps with 4000 atoms Performance: 0.639 ns/day, 37.530 hours/ns, 7.402 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.09 | 134.09 | 134.09 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20619 | 0.20619 | 0.20619 | 0.0 | 0.15 Output | 0.00021627 | 0.00021627 | 0.00021627 | 0.0 | 0.00 Modify | 0.7067 | 0.7067 | 0.7067 | 0.0 | 0.52 Other | | 0.1031 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397261.0 ave 397261 max 397261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397261 Ave neighs/atom = 99.315250 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) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15236.389 -15236.389 -15398.384 -15398.384 313.38863 313.38863 59662.493 59662.493 -1183.8485 -1183.8485 4000 -15236.121 -15236.121 -15399.913 -15399.913 316.86752 316.86752 59613.447 59613.447 209.19804 209.19804 Loop time of 137.538 on 1 procs for 1000 steps with 4000 atoms Performance: 0.628 ns/day, 38.205 hours/ns, 7.271 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.51 | 136.51 | 136.51 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20792 | 0.20792 | 0.20792 | 0.0 | 0.15 Output | 0.00021781 | 0.00021781 | 0.00021781 | 0.0 | 0.00 Modify | 0.71643 | 0.71643 | 0.71643 | 0.0 | 0.52 Other | | 0.1039 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397263.0 ave 397263 max 397263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397263 Ave neighs/atom = 99.315750 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) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15236.121 -15236.121 -15399.913 -15399.913 316.86752 316.86752 59613.447 59613.447 209.19804 209.19804 5000 -15237.645 -15237.645 -15401.343 -15401.343 316.685 316.685 59577.701 59577.701 1321.9747 1321.9747 Loop time of 131.287 on 1 procs for 1000 steps with 4000 atoms Performance: 0.658 ns/day, 36.468 hours/ns, 7.617 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.27 | 130.27 | 130.27 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20639 | 0.20639 | 0.20639 | 0.0 | 0.16 Output | 0.00018282 | 0.00018282 | 0.00018282 | 0.0 | 0.00 Modify | 0.70463 | 0.70463 | 0.70463 | 0.0 | 0.54 Other | | 0.1032 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397294.0 ave 397294 max 397294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397294 Ave neighs/atom = 99.323500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.822080252318, Press = -415.562748120797 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15237.645 -15237.645 -15401.343 -15401.343 316.685 316.685 59577.701 59577.701 1321.9747 1321.9747 6000 -15234.376 -15234.376 -15397.829 -15397.829 316.20996 316.20996 59625.508 59625.508 131.05336 131.05336 Loop time of 130.185 on 1 procs for 1000 steps with 4000 atoms Performance: 0.664 ns/day, 36.162 hours/ns, 7.681 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.14 | 129.14 | 129.14 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20645 | 0.20645 | 0.20645 | 0.0 | 0.16 Output | 0.00017872 | 0.00017872 | 0.00017872 | 0.0 | 0.00 Modify | 0.73069 | 0.73069 | 0.73069 | 0.0 | 0.56 Other | | 0.1042 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397509.0 ave 397509 max 397509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397509 Ave neighs/atom = 99.377250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.766298796123, Press = 9.97886954366367 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15234.376 -15234.376 -15397.829 -15397.829 316.20996 316.20996 59625.508 59625.508 131.05336 131.05336 7000 -15239.654 -15239.654 -15400.753 -15400.753 311.65724 311.65724 59641.857 59641.857 -895.78412 -895.78412 Loop time of 127.939 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.538 hours/ns, 7.816 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.91 | 126.91 | 126.91 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20422 | 0.20422 | 0.20422 | 0.0 | 0.16 Output | 0.00017782 | 0.00017782 | 0.00017782 | 0.0 | 0.00 Modify | 0.71855 | 0.71855 | 0.71855 | 0.0 | 0.56 Other | | 0.1035 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397190.0 ave 397190 max 397190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397190 Ave neighs/atom = 99.297500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.986205831893, Press = -8.70778029625752 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15239.654 -15239.654 -15400.753 -15400.753 311.65724 311.65724 59641.857 59641.857 -895.78412 -895.78412 8000 -15229.326 -15229.326 -15396.393 -15396.393 323.20329 323.20329 59691.895 59691.895 -1813.5564 -1813.5564 Loop time of 132.476 on 1 procs for 1000 steps with 4000 atoms Performance: 0.652 ns/day, 36.799 hours/ns, 7.549 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.42 | 131.42 | 131.42 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20925 | 0.20925 | 0.20925 | 0.0 | 0.16 Output | 0.00018446 | 0.00018446 | 0.00018446 | 0.0 | 0.00 Modify | 0.7378 | 0.7378 | 0.7378 | 0.0 | 0.56 Other | | 0.1037 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397332.0 ave 397332 max 397332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397332 Ave neighs/atom = 99.333000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.154872922574, Press = -21.0410719229938 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15229.326 -15229.326 -15396.393 -15396.393 323.20329 323.20329 59691.895 59691.895 -1813.5564 -1813.5564 9000 -15237.649 -15237.649 -15397.231 -15397.231 308.72206 308.72206 59607.217 59607.217 741.73708 741.73708 Loop time of 129.333 on 1 procs for 1000 steps with 4000 atoms Performance: 0.668 ns/day, 35.926 hours/ns, 7.732 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.29 | 128.29 | 128.29 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20713 | 0.20713 | 0.20713 | 0.0 | 0.16 Output | 0.0001837 | 0.0001837 | 0.0001837 | 0.0 | 0.00 Modify | 0.73281 | 0.73281 | 0.73281 | 0.0 | 0.57 Other | | 0.1034 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397080.0 ave 397080 max 397080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397080 Ave neighs/atom = 99.270000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.376261763321, Press = -5.66768953372183 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15237.649 -15237.649 -15397.231 -15397.231 308.72206 308.72206 59607.217 59607.217 741.73708 741.73708 10000 -15233.525 -15233.525 -15396.428 -15396.428 315.14705 315.14705 59668.866 59668.866 -1180.9375 -1180.9375 Loop time of 127.805 on 1 procs for 1000 steps with 4000 atoms Performance: 0.676 ns/day, 35.501 hours/ns, 7.824 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.78 | 126.78 | 126.78 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20464 | 0.20464 | 0.20464 | 0.0 | 0.16 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.72071 | 0.72071 | 0.72071 | 0.0 | 0.56 Other | | 0.1034 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397167.0 ave 397167 max 397167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397167 Ave neighs/atom = 99.291750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.336977098369, Press = -3.61623241997958 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15233.525 -15233.525 -15396.428 -15396.428 315.14705 315.14705 59668.866 59668.866 -1180.9375 -1180.9375 11000 -15244.317 -15244.317 -15402.924 -15402.924 306.83644 306.83644 59575.324 59575.324 1050.1566 1050.1566 Loop time of 127.432 on 1 procs for 1000 steps with 4000 atoms Performance: 0.678 ns/day, 35.398 hours/ns, 7.847 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.4 | 126.4 | 126.4 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20384 | 0.20384 | 0.20384 | 0.0 | 0.16 Output | 0.00017817 | 0.00017817 | 0.00017817 | 0.0 | 0.00 Modify | 0.7201 | 0.7201 | 0.7201 | 0.0 | 0.57 Other | | 0.1033 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397087.0 ave 397087 max 397087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397087 Ave neighs/atom = 99.271750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.080130463482, Press = -12.1924813059916 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15244.317 -15244.317 -15402.924 -15402.924 306.83644 306.83644 59575.324 59575.324 1050.1566 1050.1566 12000 -15236.163 -15236.163 -15399.519 -15399.519 316.02337 316.02337 59611.509 59611.509 361.33974 361.33974 Loop time of 129.022 on 1 procs for 1000 steps with 4000 atoms Performance: 0.670 ns/day, 35.839 hours/ns, 7.751 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128 | 128 | 128 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2041 | 0.2041 | 0.2041 | 0.0 | 0.16 Output | 0.00018142 | 0.00018142 | 0.00018142 | 0.0 | 0.00 Modify | 0.71529 | 0.71529 | 0.71529 | 0.0 | 0.55 Other | | 0.1031 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397561.0 ave 397561 max 397561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397561 Ave neighs/atom = 99.390250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.887685216401, Press = -2.02704865766803 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15236.163 -15236.163 -15399.519 -15399.519 316.02337 316.02337 59611.509 59611.509 361.33974 361.33974 13000 -15235.693 -15235.693 -15398.329 -15398.329 314.63171 314.63171 59624.813 59624.813 93.171815 93.171815 Loop time of 133.223 on 1 procs for 1000 steps with 4000 atoms Performance: 0.649 ns/day, 37.007 hours/ns, 7.506 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.17 | 132.17 | 132.17 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20853 | 0.20853 | 0.20853 | 0.0 | 0.16 Output | 0.00017916 | 0.00017916 | 0.00017916 | 0.0 | 0.00 Modify | 0.7371 | 0.7371 | 0.7371 | 0.0 | 0.55 Other | | 0.1045 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397310.0 ave 397310 max 397310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397310 Ave neighs/atom = 99.327500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.963373376773, Press = -5.36209775725591 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15235.693 -15235.693 -15398.329 -15398.329 314.63171 314.63171 59624.813 59624.813 93.171815 93.171815 14000 -15236.55 -15236.55 -15398.707 -15398.707 313.7038 313.7038 59590.52 59590.52 1158.8481 1158.8481 Loop time of 125.813 on 1 procs for 1000 steps with 4000 atoms Performance: 0.687 ns/day, 34.948 hours/ns, 7.948 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.79 | 124.79 | 124.79 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20377 | 0.20377 | 0.20377 | 0.0 | 0.16 Output | 0.00031682 | 0.00031682 | 0.00031682 | 0.0 | 0.00 Modify | 0.71835 | 0.71835 | 0.71835 | 0.0 | 0.57 Other | | 0.1038 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397270.0 ave 397270 max 397270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397270 Ave neighs/atom = 99.317500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.83458382587, Press = -4.41750067203288 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15236.55 -15236.55 -15398.707 -15398.707 313.7038 313.7038 59590.52 59590.52 1158.8481 1158.8481 15000 -15234.525 -15234.525 -15399.612 -15399.612 319.37254 319.37254 59586.816 59586.816 1248.5005 1248.5005 Loop time of 123.617 on 1 procs for 1000 steps with 4000 atoms Performance: 0.699 ns/day, 34.338 hours/ns, 8.089 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.62 | 122.62 | 122.62 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20044 | 0.20044 | 0.20044 | 0.0 | 0.16 Output | 0.00022033 | 0.00022033 | 0.00022033 | 0.0 | 0.00 Modify | 0.69602 | 0.69602 | 0.69602 | 0.0 | 0.56 Other | | 0.1029 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397448.0 ave 397448 max 397448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397448 Ave neighs/atom = 99.362000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.850580808372, Press = -2.12295126599199 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15234.525 -15234.525 -15399.612 -15399.612 319.37254 319.37254 59586.816 59586.816 1248.5005 1248.5005 16000 -15238.026 -15238.026 -15398.924 -15398.924 311.26963 311.26963 59545.732 59545.732 2596.7204 2596.7204 Loop time of 122.902 on 1 procs for 1000 steps with 4000 atoms Performance: 0.703 ns/day, 34.139 hours/ns, 8.137 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.88 | 121.88 | 121.88 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20224 | 0.20224 | 0.20224 | 0.0 | 0.16 Output | 0.00022336 | 0.00022336 | 0.00022336 | 0.0 | 0.00 Modify | 0.71125 | 0.71125 | 0.71125 | 0.0 | 0.58 Other | | 0.1036 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397425.0 ave 397425 max 397425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397425 Ave neighs/atom = 99.356250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.784972330406, Press = 0.736951712310346 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15238.026 -15238.026 -15398.924 -15398.924 311.26963 311.26963 59545.732 59545.732 2596.7204 2596.7204 17000 -15233.716 -15233.716 -15396.523 -15396.523 314.96135 314.96135 59649.279 59649.279 -499.51038 -499.51038 Loop time of 121.949 on 1 procs for 1000 steps with 4000 atoms Performance: 0.708 ns/day, 33.875 hours/ns, 8.200 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.93 | 120.93 | 120.93 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20117 | 0.20117 | 0.20117 | 0.0 | 0.16 Output | 0.00017671 | 0.00017671 | 0.00017671 | 0.0 | 0.00 Modify | 0.70984 | 0.70984 | 0.70984 | 0.0 | 0.58 Other | | 0.1032 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397359.0 ave 397359 max 397359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397359 Ave neighs/atom = 99.339750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.810452588913, Press = 1.77287289441211 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15233.716 -15233.716 -15396.523 -15396.523 314.96135 314.96135 59649.279 59649.279 -499.51038 -499.51038 18000 -15236.482 -15236.482 -15397.22 -15397.22 310.95802 310.95802 59634.016 59634.016 -60.214545 -60.214545 Loop time of 125.684 on 1 procs for 1000 steps with 4000 atoms Performance: 0.687 ns/day, 34.912 hours/ns, 7.956 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.67 | 124.67 | 124.67 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2017 | 0.2017 | 0.2017 | 0.0 | 0.16 Output | 0.00022778 | 0.00022778 | 0.00022778 | 0.0 | 0.00 Modify | 0.71091 | 0.71091 | 0.71091 | 0.0 | 0.57 Other | | 0.1036 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397217.0 ave 397217 max 397217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397217 Ave neighs/atom = 99.304250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.854267162173, Press = 0.390165069987148 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15236.482 -15236.482 -15397.22 -15397.22 310.95802 310.95802 59634.016 59634.016 -60.214545 -60.214545 19000 -15235.683 -15235.683 -15399.016 -15399.016 315.97825 315.97825 59661.912 59661.912 -1289.0764 -1289.0764 Loop time of 127.996 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.554 hours/ns, 7.813 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.96 | 126.96 | 126.96 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20603 | 0.20603 | 0.20603 | 0.0 | 0.16 Output | 0.00017923 | 0.00017923 | 0.00017923 | 0.0 | 0.00 Modify | 0.72535 | 0.72535 | 0.72535 | 0.0 | 0.57 Other | | 0.1032 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397303.0 ave 397303 max 397303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397303 Ave neighs/atom = 99.325750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.041213729318, Press = -2.02309537996197 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15235.683 -15235.683 -15399.016 -15399.016 315.97825 315.97825 59661.912 59661.912 -1289.0764 -1289.0764 20000 -15234.831 -15234.831 -15395.951 -15395.951 311.69739 311.69739 59652.785 59652.785 -565.45831 -565.45831 Loop time of 127.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.680 ns/day, 35.300 hours/ns, 7.869 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.06 | 126.06 | 126.06 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20352 | 0.20352 | 0.20352 | 0.0 | 0.16 Output | 0.00022471 | 0.00022471 | 0.00022471 | 0.0 | 0.00 Modify | 0.7159 | 0.7159 | 0.7159 | 0.0 | 0.56 Other | | 0.1032 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397333.0 ave 397333 max 397333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397333 Ave neighs/atom = 99.333250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.990653049702, Press = -1.91394887873628 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15234.831 -15234.831 -15395.951 -15395.951 311.69739 311.69739 59652.785 59652.785 -565.45831 -565.45831 21000 -15239.084 -15239.084 -15398.911 -15398.911 309.19682 309.19682 59657.336 59657.336 -1095.8748 -1095.8748 Loop time of 127.044 on 1 procs for 1000 steps with 4000 atoms Performance: 0.680 ns/day, 35.290 hours/ns, 7.871 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.02 | 126.02 | 126.02 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20513 | 0.20513 | 0.20513 | 0.0 | 0.16 Output | 0.00022949 | 0.00022949 | 0.00022949 | 0.0 | 0.00 Modify | 0.71699 | 0.71699 | 0.71699 | 0.0 | 0.56 Other | | 0.1028 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397224.0 ave 397224 max 397224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397224 Ave neighs/atom = 99.306000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.904511756379, Press = -4.4091458619077 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15239.084 -15239.084 -15398.911 -15398.911 309.19682 309.19682 59657.336 59657.336 -1095.8748 -1095.8748 22000 -15233.785 -15233.785 -15396.012 -15396.012 313.83854 313.83854 59616.355 59616.355 637.899 637.899 Loop time of 130.059 on 1 procs for 1000 steps with 4000 atoms Performance: 0.664 ns/day, 36.127 hours/ns, 7.689 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.02 | 129.02 | 129.02 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20575 | 0.20575 | 0.20575 | 0.0 | 0.16 Output | 0.00017641 | 0.00017641 | 0.00017641 | 0.0 | 0.00 Modify | 0.73429 | 0.73429 | 0.73429 | 0.0 | 0.56 Other | | 0.1033 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397204.0 ave 397204 max 397204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397204 Ave neighs/atom = 99.301000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.7988720893, Press = -5.08119075319672 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15233.785 -15233.785 -15396.012 -15396.012 313.83854 313.83854 59616.355 59616.355 637.899 637.899 23000 -15237.843 -15237.843 -15398.558 -15398.558 310.91548 310.91548 59660.544 59660.544 -1184.5728 -1184.5728 Loop time of 128.238 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.622 hours/ns, 7.798 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.2 | 127.2 | 127.2 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20725 | 0.20725 | 0.20725 | 0.0 | 0.16 Output | 0.0001777 | 0.0001777 | 0.0001777 | 0.0 | 0.00 Modify | 0.72435 | 0.72435 | 0.72435 | 0.0 | 0.56 Other | | 0.1034 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397238.0 ave 397238 max 397238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397238 Ave neighs/atom = 99.309500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.820832281465, Press = -2.01932205780199 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15237.843 -15237.843 -15398.558 -15398.558 310.91548 310.91548 59660.544 59660.544 -1184.5728 -1184.5728 24000 -15234.964 -15234.964 -15394.029 -15394.029 307.72284 307.72284 59646.033 59646.033 -87.920182 -87.920182 Loop time of 124.169 on 1 procs for 1000 steps with 4000 atoms Performance: 0.696 ns/day, 34.491 hours/ns, 8.054 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.17 | 123.17 | 123.17 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20038 | 0.20038 | 0.20038 | 0.0 | 0.16 Output | 0.00044911 | 0.00044911 | 0.00044911 | 0.0 | 0.00 Modify | 0.69998 | 0.69998 | 0.69998 | 0.0 | 0.56 Other | | 0.1028 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397173.0 ave 397173 max 397173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397173 Ave neighs/atom = 99.293250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.850801086474, Press = -2.40537551182851 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15234.964 -15234.964 -15394.029 -15394.029 307.72284 307.72284 59646.033 59646.033 -87.920182 -87.920182 25000 -15239.884 -15239.884 -15400.013 -15400.013 309.78147 309.78147 59656.883 59656.883 -1295.1137 -1295.1137 Loop time of 125.557 on 1 procs for 1000 steps with 4000 atoms Performance: 0.688 ns/day, 34.877 hours/ns, 7.964 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.54 | 124.54 | 124.54 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20233 | 0.20233 | 0.20233 | 0.0 | 0.16 Output | 0.00017704 | 0.00017704 | 0.00017704 | 0.0 | 0.00 Modify | 0.71434 | 0.71434 | 0.71434 | 0.0 | 0.57 Other | | 0.1037 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397108.0 ave 397108 max 397108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397108 Ave neighs/atom = 99.277000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.746574417609, Press = -2.89488584495382 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15239.884 -15239.884 -15400.013 -15400.013 309.78147 309.78147 59656.883 59656.883 -1295.1137 -1295.1137 26000 -15235.455 -15235.455 -15395.901 -15395.901 310.3934 310.3934 59660.419 59660.419 -812.46245 -812.46245 Loop time of 123.115 on 1 procs for 1000 steps with 4000 atoms Performance: 0.702 ns/day, 34.199 hours/ns, 8.123 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.11 | 122.11 | 122.11 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20124 | 0.20124 | 0.20124 | 0.0 | 0.16 Output | 0.00023235 | 0.00023235 | 0.00023235 | 0.0 | 0.00 Modify | 0.7046 | 0.7046 | 0.7046 | 0.0 | 0.57 Other | | 0.1031 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397242.0 ave 397242 max 397242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397242 Ave neighs/atom = 99.310500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.714707850215, Press = -3.06227345915028 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15235.455 -15235.455 -15395.901 -15395.901 310.3934 310.3934 59660.419 59660.419 -812.46245 -812.46245 27000 -15237.196 -15237.196 -15399.667 -15399.667 314.31101 314.31101 59594.96 59594.96 855.13604 855.13604 Loop time of 134.645 on 1 procs for 1000 steps with 4000 atoms Performance: 0.642 ns/day, 37.401 hours/ns, 7.427 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.59 | 133.59 | 133.59 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20883 | 0.20883 | 0.20883 | 0.0 | 0.16 Output | 0.00017788 | 0.00017788 | 0.00017788 | 0.0 | 0.00 Modify | 0.74353 | 0.74353 | 0.74353 | 0.0 | 0.55 Other | | 0.1049 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397070.0 ave 397070 max 397070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397070 Ave neighs/atom = 99.267500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.748576291825, Press = -1.20961467621718 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15237.196 -15237.196 -15399.667 -15399.667 314.31101 314.31101 59594.96 59594.96 855.13604 855.13604 28000 -15238.694 -15238.694 -15398.162 -15398.162 308.50254 308.50254 59629.7 59629.7 -143.88463 -143.88463 Loop time of 128.017 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.560 hours/ns, 7.811 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127 | 127 | 127 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20412 | 0.20412 | 0.20412 | 0.0 | 0.16 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 0.71258 | 0.71258 | 0.71258 | 0.0 | 0.56 Other | | 0.1038 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397316.0 ave 397316 max 397316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397316 Ave neighs/atom = 99.329000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.65154447703, Press = -0.420654150334956 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15238.694 -15238.694 -15398.162 -15398.162 308.50254 308.50254 59629.7 59629.7 -143.88463 -143.88463 29000 -15237.048 -15237.048 -15396.262 -15396.262 308.01171 308.01171 59645.006 59645.006 -355.09042 -355.09042 Loop time of 125.627 on 1 procs for 1000 steps with 4000 atoms Performance: 0.688 ns/day, 34.896 hours/ns, 7.960 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.61 | 124.61 | 124.61 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20176 | 0.20176 | 0.20176 | 0.0 | 0.16 Output | 0.00017755 | 0.00017755 | 0.00017755 | 0.0 | 0.00 Modify | 0.71207 | 0.71207 | 0.71207 | 0.0 | 0.57 Other | | 0.1028 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397143.0 ave 397143 max 397143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397143 Ave neighs/atom = 99.285750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.663814466218, Press = -2.38604770263139 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15237.048 -15237.048 -15396.262 -15396.262 308.01171 308.01171 59645.006 59645.006 -355.09042 -355.09042 30000 -15232.369 -15232.369 -15395.66 -15395.66 315.8979 315.8979 59583.506 59583.506 1941.4423 1941.4423 Loop time of 127.194 on 1 procs for 1000 steps with 4000 atoms Performance: 0.679 ns/day, 35.332 hours/ns, 7.862 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.16 | 126.16 | 126.16 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20567 | 0.20567 | 0.20567 | 0.0 | 0.16 Output | 0.00017805 | 0.00017805 | 0.00017805 | 0.0 | 0.00 Modify | 0.72196 | 0.72196 | 0.72196 | 0.0 | 0.57 Other | | 0.1033 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397214.0 ave 397214 max 397214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397214 Ave neighs/atom = 99.303500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.727483247079, Press = -3.13895897672762 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15232.369 -15232.369 -15395.66 -15395.66 315.8979 315.8979 59583.506 59583.506 1941.4423 1941.4423 31000 -15236.825 -15236.825 -15399.361 -15399.361 314.43707 314.43707 59614.99 59614.99 315.9423 315.9423 Loop time of 125.645 on 1 procs for 1000 steps with 4000 atoms Performance: 0.688 ns/day, 34.901 hours/ns, 7.959 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 | 124.62 | 124.62 | 124.62 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2041 | 0.2041 | 0.2041 | 0.0 | 0.16 Output | 0.00022645 | 0.00022645 | 0.00022645 | 0.0 | 0.00 Modify | 0.71708 | 0.71708 | 0.71708 | 0.0 | 0.57 Other | | 0.1028 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397376.0 ave 397376 max 397376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397376 Ave neighs/atom = 99.344000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.768809145035, Press = -1.30438482680752 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15236.825 -15236.825 -15399.361 -15399.361 314.43707 314.43707 59614.99 59614.99 315.9423 315.9423 32000 -15236.174 -15236.174 -15398.474 -15398.474 313.97966 313.97966 59585.649 59585.649 1431.2764 1431.2764 Loop time of 120.252 on 1 procs for 1000 steps with 4000 atoms Performance: 0.718 ns/day, 33.403 hours/ns, 8.316 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.25 | 119.25 | 119.25 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20124 | 0.20124 | 0.20124 | 0.0 | 0.17 Output | 0.00017827 | 0.00017827 | 0.00017827 | 0.0 | 0.00 Modify | 0.70224 | 0.70224 | 0.70224 | 0.0 | 0.58 Other | | 0.1033 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397365.0 ave 397365 max 397365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397365 Ave neighs/atom = 99.341250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.790065566839, Press = 0.297121950483848 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15236.174 -15236.174 -15398.474 -15398.474 313.97966 313.97966 59585.649 59585.649 1431.2764 1431.2764 33000 -15230.916 -15230.916 -15398.148 -15398.148 323.52076 323.52076 59622.225 59622.225 283.68613 283.68613 Loop time of 120.482 on 1 procs for 1000 steps with 4000 atoms Performance: 0.717 ns/day, 33.467 hours/ns, 8.300 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.48 | 119.48 | 119.48 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20103 | 0.20103 | 0.20103 | 0.0 | 0.17 Output | 0.00017888 | 0.00017888 | 0.00017888 | 0.0 | 0.00 Modify | 0.69844 | 0.69844 | 0.69844 | 0.0 | 0.58 Other | | 0.1035 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397393.0 ave 397393 max 397393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397393 Ave neighs/atom = 99.348250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.842422851061, Press = -1.24932404180096 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15230.916 -15230.916 -15398.148 -15398.148 323.52076 323.52076 59622.225 59622.225 283.68613 283.68613 34000 -15239.473 -15239.473 -15399.991 -15399.991 310.53406 310.53406 59631.887 59631.887 -462.69811 -462.69811 Loop time of 115.731 on 1 procs for 1000 steps with 4000 atoms Performance: 0.747 ns/day, 32.147 hours/ns, 8.641 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 | 114.75 | 114.75 | 114.75 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19684 | 0.19684 | 0.19684 | 0.0 | 0.17 Output | 0.00017882 | 0.00017882 | 0.00017882 | 0.0 | 0.00 Modify | 0.68513 | 0.68513 | 0.68513 | 0.0 | 0.59 Other | | 0.1028 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397343.0 ave 397343 max 397343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397343 Ave neighs/atom = 99.335750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.838556952659, Press = -1.81246687692877 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15239.473 -15239.473 -15399.991 -15399.991 310.53406 310.53406 59631.887 59631.887 -462.69811 -462.69811 35000 -15236.415 -15236.415 -15397.357 -15397.357 311.35473 311.35473 59646.343 59646.343 -573.89888 -573.89888 Loop time of 123.777 on 1 procs for 1000 steps with 4000 atoms Performance: 0.698 ns/day, 34.382 hours/ns, 8.079 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.76 | 122.76 | 122.76 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20223 | 0.20223 | 0.20223 | 0.0 | 0.16 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.70994 | 0.70994 | 0.70994 | 0.0 | 0.57 Other | | 0.103 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397271.0 ave 397271 max 397271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397271 Ave neighs/atom = 99.317750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.877626505179, Press = -2.3292459407756 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15236.415 -15236.415 -15397.357 -15397.357 311.35473 311.35473 59646.343 59646.343 -573.89888 -573.89888 36000 -15242.633 -15242.633 -15401.601 -15401.601 307.53466 307.53466 59589.921 59589.921 804.91498 804.91498 Loop time of 121.45 on 1 procs for 1000 steps with 4000 atoms Performance: 0.711 ns/day, 33.736 hours/ns, 8.234 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.45 | 120.45 | 120.45 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20047 | 0.20047 | 0.20047 | 0.0 | 0.17 Output | 0.00021872 | 0.00021872 | 0.00021872 | 0.0 | 0.00 Modify | 0.6975 | 0.6975 | 0.6975 | 0.0 | 0.57 Other | | 0.1033 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397197.0 ave 397197 max 397197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397197 Ave neighs/atom = 99.299250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.883685467538, Press = -2.17656423568034 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15242.633 -15242.633 -15401.601 -15401.601 307.53466 307.53466 59589.921 59589.921 804.91498 804.91498 37000 -15236.774 -15236.774 -15398.739 -15398.739 313.33233 313.33233 59550.964 59550.964 2394.4052 2394.4052 Loop time of 128.795 on 1 procs for 1000 steps with 4000 atoms Performance: 0.671 ns/day, 35.776 hours/ns, 7.764 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.76 | 127.76 | 127.76 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20571 | 0.20571 | 0.20571 | 0.0 | 0.16 Output | 0.00023088 | 0.00023088 | 0.00023088 | 0.0 | 0.00 Modify | 0.72777 | 0.72777 | 0.72777 | 0.0 | 0.57 Other | | 0.1034 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397548.0 ave 397548 max 397548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397548 Ave neighs/atom = 99.387000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.863861400302, Press = -1.64714485824092 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15236.774 -15236.774 -15398.739 -15398.739 313.33233 313.33233 59550.964 59550.964 2394.4052 2394.4052 38000 -15235.169 -15235.169 -15397.953 -15397.953 314.91636 314.91636 59589.226 59589.226 1335.791 1335.791 Loop time of 121.816 on 1 procs for 1000 steps with 4000 atoms Performance: 0.709 ns/day, 33.838 hours/ns, 8.209 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.8 | 120.8 | 120.8 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20275 | 0.20275 | 0.20275 | 0.0 | 0.17 Output | 0.0002268 | 0.0002268 | 0.0002268 | 0.0 | 0.00 Modify | 0.70981 | 0.70981 | 0.70981 | 0.0 | 0.58 Other | | 0.1038 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397421.0 ave 397421 max 397421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397421 Ave neighs/atom = 99.355250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.866844056102, Press = -0.563806683531406 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15235.169 -15235.169 -15397.953 -15397.953 314.91636 314.91636 59589.226 59589.226 1335.791 1335.791 39000 -15237.446 -15237.446 -15399.697 -15399.697 313.88388 313.88388 59587.803 59587.803 1160.626 1160.626 Loop time of 118.738 on 1 procs for 1000 steps with 4000 atoms Performance: 0.728 ns/day, 32.983 hours/ns, 8.422 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 | 117.74 | 117.74 | 117.74 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19923 | 0.19923 | 0.19923 | 0.0 | 0.17 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.69763 | 0.69763 | 0.69763 | 0.0 | 0.59 Other | | 0.1026 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397365.0 ave 397365 max 397365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397365 Ave neighs/atom = 99.341250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.839830342585, Press = -0.697579953723559 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15237.446 -15237.446 -15399.697 -15399.697 313.88388 313.88388 59587.803 59587.803 1160.626 1160.626 40000 -15233.989 -15233.989 -15397.896 -15397.896 317.0897 317.0897 59600.419 59600.419 1050.3625 1050.3625 Loop time of 118.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.732 ns/day, 32.800 hours/ns, 8.469 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.09 | 117.09 | 117.09 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19841 | 0.19841 | 0.19841 | 0.0 | 0.17 Output | 0.00017886 | 0.00017886 | 0.00017886 | 0.0 | 0.00 Modify | 0.68438 | 0.68438 | 0.68438 | 0.0 | 0.58 Other | | 0.1029 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397434.0 ave 397434 max 397434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397434 Ave neighs/atom = 99.358500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.796167661714, Press = -0.859368026694342 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15233.989 -15233.989 -15397.896 -15397.896 317.0897 317.0897 59600.419 59600.419 1050.3625 1050.3625 41000 -15240.788 -15240.788 -15400.832 -15400.832 309.61668 309.61668 59576.068 59576.068 1353.9657 1353.9657 Loop time of 117.759 on 1 procs for 1000 steps with 4000 atoms Performance: 0.734 ns/day, 32.711 hours/ns, 8.492 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.76 | 116.76 | 116.76 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20029 | 0.20029 | 0.20029 | 0.0 | 0.17 Output | 0.00022224 | 0.00022224 | 0.00022224 | 0.0 | 0.00 Modify | 0.69228 | 0.69228 | 0.69228 | 0.0 | 0.59 Other | | 0.1039 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397407.0 ave 397407 max 397407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397407 Ave neighs/atom = 99.351750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.788499541487, Press = -0.80612505753147 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15240.788 -15240.788 -15400.832 -15400.832 309.61668 309.61668 59576.068 59576.068 1353.9657 1353.9657 42000 -15230.785 -15230.785 -15392.553 -15392.553 312.95115 312.95115 59588.525 59588.525 2051.7921 2051.7921 Loop time of 122.141 on 1 procs for 1000 steps with 4000 atoms Performance: 0.707 ns/day, 33.928 hours/ns, 8.187 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 | 121.13 | 121.13 | 121.13 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20331 | 0.20331 | 0.20331 | 0.0 | 0.17 Output | 0.00017655 | 0.00017655 | 0.00017655 | 0.0 | 0.00 Modify | 0.70903 | 0.70903 | 0.70903 | 0.0 | 0.58 Other | | 0.1035 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397563.0 ave 397563 max 397563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397563 Ave neighs/atom = 99.390750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.779802827168, Press = 0.328249050263359 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15230.785 -15230.785 -15392.553 -15392.553 312.95115 312.95115 59588.525 59588.525 2051.7921 2051.7921 43000 -15237.735 -15237.735 -15400.06 -15400.06 314.02839 314.02839 59638.296 59638.296 -724.46177 -724.46177 Loop time of 125.916 on 1 procs for 1000 steps with 4000 atoms Performance: 0.686 ns/day, 34.977 hours/ns, 7.942 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 | 124.9 | 124.9 | 124.9 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20331 | 0.20331 | 0.20331 | 0.0 | 0.16 Output | 0.00017904 | 0.00017904 | 0.00017904 | 0.0 | 0.00 Modify | 0.71248 | 0.71248 | 0.71248 | 0.0 | 0.57 Other | | 0.1032 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397294.0 ave 397294 max 397294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397294 Ave neighs/atom = 99.323500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.830396208416, Press = -0.151554227161261 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15237.735 -15237.735 -15400.06 -15400.06 314.02839 314.02839 59638.296 59638.296 -724.46177 -724.46177 44000 -15231.087 -15231.087 -15395.84 -15395.84 318.72569 318.72569 59663.95 59663.95 -867.52159 -867.52159 Loop time of 124.04 on 1 procs for 1000 steps with 4000 atoms Performance: 0.697 ns/day, 34.456 hours/ns, 8.062 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.03 | 123.03 | 123.03 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20075 | 0.20075 | 0.20075 | 0.0 | 0.16 Output | 0.00017783 | 0.00017783 | 0.00017783 | 0.0 | 0.00 Modify | 0.70394 | 0.70394 | 0.70394 | 0.0 | 0.57 Other | | 0.1032 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397083.0 ave 397083 max 397083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397083 Ave neighs/atom = 99.270750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.882105465493, Press = -1.21729656300455 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15231.087 -15231.087 -15395.84 -15395.84 318.72569 318.72569 59663.95 59663.95 -867.52159 -867.52159 45000 -15237.331 -15237.331 -15396.083 -15396.083 307.1157 307.1157 59658.761 59658.761 -822.43444 -822.43444 Loop time of 127.767 on 1 procs for 1000 steps with 4000 atoms Performance: 0.676 ns/day, 35.491 hours/ns, 7.827 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.74 | 126.74 | 126.74 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20469 | 0.20469 | 0.20469 | 0.0 | 0.16 Output | 0.00017984 | 0.00017984 | 0.00017984 | 0.0 | 0.00 Modify | 0.72064 | 0.72064 | 0.72064 | 0.0 | 0.56 Other | | 0.1037 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397095.0 ave 397095 max 397095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397095 Ave neighs/atom = 99.273750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.892548869819, Press = -1.42652518149031 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15237.331 -15237.331 -15396.083 -15396.083 307.1157 307.1157 59658.761 59658.761 -822.43444 -822.43444 46000 -15235.844 -15235.844 -15398.779 -15398.779 315.20823 315.20823 59670.099 59670.099 -1492.0038 -1492.0038 Loop time of 118.357 on 1 procs for 1000 steps with 4000 atoms Performance: 0.730 ns/day, 32.877 hours/ns, 8.449 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 | 117.36 | 117.36 | 117.36 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19718 | 0.19718 | 0.19718 | 0.0 | 0.17 Output | 0.00022568 | 0.00022568 | 0.00022568 | 0.0 | 0.00 Modify | 0.69297 | 0.69297 | 0.69297 | 0.0 | 0.59 Other | | 0.1028 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397108.0 ave 397108 max 397108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397108 Ave neighs/atom = 99.277000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.954324161673, Press = -1.48223805896058 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15235.844 -15235.844 -15398.779 -15398.779 315.20823 315.20823 59670.099 59670.099 -1492.0038 -1492.0038 47000 -15233.753 -15233.753 -15396.504 -15396.504 314.85319 314.85319 59642.452 59642.452 -280.94978 -280.94978 Loop time of 118.73 on 1 procs for 1000 steps with 4000 atoms Performance: 0.728 ns/day, 32.981 hours/ns, 8.422 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.74 | 117.74 | 117.74 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19833 | 0.19833 | 0.19833 | 0.0 | 0.17 Output | 0.00017669 | 0.00017669 | 0.00017669 | 0.0 | 0.00 Modify | 0.68823 | 0.68823 | 0.68823 | 0.0 | 0.58 Other | | 0.1029 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397177.0 ave 397177 max 397177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397177 Ave neighs/atom = 99.294250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.952844727388, Press = -0.201814482355951 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15233.753 -15233.753 -15396.504 -15396.504 314.85319 314.85319 59642.452 59642.452 -280.94978 -280.94978 48000 -15239.319 -15239.319 -15400.197 -15400.197 311.22992 311.22992 59677.47 59677.47 -1995.9556 -1995.9556 Loop time of 118.657 on 1 procs for 1000 steps with 4000 atoms Performance: 0.728 ns/day, 32.960 hours/ns, 8.428 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 | 117.67 | 117.67 | 117.67 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19678 | 0.19678 | 0.19678 | 0.0 | 0.17 Output | 0.00017787 | 0.00017787 | 0.00017787 | 0.0 | 0.00 Modify | 0.68604 | 0.68604 | 0.68604 | 0.0 | 0.58 Other | | 0.1039 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397070.0 ave 397070 max 397070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397070 Ave neighs/atom = 99.267500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.923938406677, Press = -0.735970851014568 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15239.319 -15239.319 -15400.197 -15400.197 311.22992 311.22992 59677.47 59677.47 -1995.9556 -1995.9556 49000 -15231.785 -15231.785 -15393.778 -15393.778 313.3874 313.3874 59670.386 59670.386 -970.63208 -970.63208 Loop time of 119.567 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.213 hours/ns, 8.364 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.56 | 118.56 | 118.56 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19989 | 0.19989 | 0.19989 | 0.0 | 0.17 Output | 0.00022297 | 0.00022297 | 0.00022297 | 0.0 | 0.00 Modify | 0.69867 | 0.69867 | 0.69867 | 0.0 | 0.58 Other | | 0.1037 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397196.0 ave 397196 max 397196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397196 Ave neighs/atom = 99.299000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.986233533119, Press = -1.4162707405492 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -15231.785 -15231.785 -15393.778 -15393.778 313.3874 313.3874 59670.386 59670.386 -970.63208 -970.63208 50000 -15237.13 -15237.13 -15398.323 -15398.323 311.8402 311.8402 59607.353 59607.353 602.98458 602.98458 Loop time of 113.706 on 1 procs for 1000 steps with 4000 atoms Performance: 0.760 ns/day, 31.585 hours/ns, 8.795 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 | 112.73 | 112.73 | 112.73 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1941 | 0.1941 | 0.1941 | 0.0 | 0.17 Output | 0.00017649 | 0.00017649 | 0.00017649 | 0.0 | 0.00 Modify | 0.67948 | 0.67948 | 0.67948 | 0.0 | 0.60 Other | | 0.1027 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396871.0 ave 396871 max 396871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396871 Ave neighs/atom = 99.217750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.978688233626, Press = -0.80695737103933 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -15237.13 -15237.13 -15398.323 -15398.323 311.8402 311.8402 59607.353 59607.353 602.98458 602.98458 51000 -15241.447 -15241.447 -15401.131 -15401.131 308.91854 308.91854 59584.358 59584.358 1016.3659 1016.3659 Loop time of 124.842 on 1 procs for 1000 steps with 4000 atoms Performance: 0.692 ns/day, 34.678 hours/ns, 8.010 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 | 123.82 | 123.82 | 123.82 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20237 | 0.20237 | 0.20237 | 0.0 | 0.16 Output | 0.0001993 | 0.0001993 | 0.0001993 | 0.0 | 0.00 Modify | 0.71835 | 0.71835 | 0.71835 | 0.0 | 0.58 Other | | 0.1033 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397436.0 ave 397436 max 397436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397436 Ave neighs/atom = 99.359000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.970596093082, Press = -0.443305085035163 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -15241.447 -15241.447 -15401.131 -15401.131 308.91854 308.91854 59584.358 59584.358 1016.3659 1016.3659 52000 -15234.553 -15234.553 -15393.932 -15393.932 308.32965 308.32965 59611.873 59611.873 1073.3188 1073.3188 Loop time of 123.552 on 1 procs for 1000 steps with 4000 atoms Performance: 0.699 ns/day, 34.320 hours/ns, 8.094 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.53 | 122.53 | 122.53 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20266 | 0.20266 | 0.20266 | 0.0 | 0.16 Output | 0.00017677 | 0.00017677 | 0.00017677 | 0.0 | 0.00 Modify | 0.71476 | 0.71476 | 0.71476 | 0.0 | 0.58 Other | | 0.1041 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397430.0 ave 397430 max 397430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397430 Ave neighs/atom = 99.357500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.930504381627, Press = -0.601811618580984 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -15234.553 -15234.553 -15393.932 -15393.932 308.32965 308.32965 59611.873 59611.873 1073.3188 1073.3188 53000 -15234.585 -15234.585 -15397.919 -15397.919 315.98116 315.98116 59626.485 59626.485 121.73481 121.73481 Loop time of 117.374 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.604 hours/ns, 8.520 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 | 116.37 | 116.37 | 116.37 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20004 | 0.20004 | 0.20004 | 0.0 | 0.17 Output | 0.00050097 | 0.00050097 | 0.00050097 | 0.0 | 0.00 Modify | 0.69765 | 0.69765 | 0.69765 | 0.0 | 0.59 Other | | 0.1037 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397139.0 ave 397139 max 397139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397139 Ave neighs/atom = 99.284750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.928940368781, Press = -0.762755624081952 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -15234.585 -15234.585 -15397.919 -15397.919 315.98116 315.98116 59626.485 59626.485 121.73481 121.73481 54000 -15240.732 -15240.732 -15401.754 -15401.754 311.50882 311.50882 59600.463 59600.463 353.50932 353.50932 Loop time of 118.487 on 1 procs for 1000 steps with 4000 atoms Performance: 0.729 ns/day, 32.913 hours/ns, 8.440 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 | 117.48 | 117.48 | 117.48 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20067 | 0.20067 | 0.20067 | 0.0 | 0.17 Output | 0.00023257 | 0.00023257 | 0.00023257 | 0.0 | 0.00 Modify | 0.70174 | 0.70174 | 0.70174 | 0.0 | 0.59 Other | | 0.1034 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397251.0 ave 397251 max 397251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397251 Ave neighs/atom = 99.312750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.922896595842, Press = -0.533791621039011 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -15240.732 -15240.732 -15401.754 -15401.754 311.50882 311.50882 59600.463 59600.463 353.50932 353.50932 55000 -15232.696 -15232.696 -15397.53 -15397.53 318.88259 318.88259 59649.657 59649.657 -589.2044 -589.2044 Loop time of 118.752 on 1 procs for 1000 steps with 4000 atoms Performance: 0.728 ns/day, 32.987 hours/ns, 8.421 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 | 117.75 | 117.75 | 117.75 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20007 | 0.20007 | 0.20007 | 0.0 | 0.17 Output | 0.00017604 | 0.00017604 | 0.00017604 | 0.0 | 0.00 Modify | 0.69989 | 0.69989 | 0.69989 | 0.0 | 0.59 Other | | 0.103 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397410.0 ave 397410 max 397410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397410 Ave neighs/atom = 99.352500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.891023507381, Press = -1.11790451513303 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -15232.696 -15232.696 -15397.53 -15397.53 318.88259 318.88259 59649.657 59649.657 -589.2044 -589.2044 56000 -15240.371 -15240.371 -15399.877 -15399.877 308.57607 308.57607 59560.521 59560.521 1988.4153 1988.4153 Loop time of 111.373 on 1 procs for 1000 steps with 4000 atoms Performance: 0.776 ns/day, 30.937 hours/ns, 8.979 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 | 110.39 | 110.39 | 110.39 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1953 | 0.1953 | 0.1953 | 0.0 | 0.18 Output | 0.00017668 | 0.00017668 | 0.00017668 | 0.0 | 0.00 Modify | 0.68484 | 0.68484 | 0.68484 | 0.0 | 0.61 Other | | 0.1036 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397185.0 ave 397185 max 397185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397185 Ave neighs/atom = 99.296250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.888490370621, Press = -0.793838576990596 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -15240.371 -15240.371 -15399.877 -15399.877 308.57607 308.57607 59560.521 59560.521 1988.4153 1988.4153 57000 -15234.918 -15234.918 -15397.376 -15397.376 314.28574 314.28574 59619.399 59619.399 376.97198 376.97198 Loop time of 110.105 on 1 procs for 1000 steps with 4000 atoms Performance: 0.785 ns/day, 30.585 hours/ns, 9.082 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 | 109.15 | 109.15 | 109.15 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19067 | 0.19067 | 0.19067 | 0.0 | 0.17 Output | 0.00017697 | 0.00017697 | 0.00017697 | 0.0 | 0.00 Modify | 0.66721 | 0.66721 | 0.66721 | 0.0 | 0.61 Other | | 0.1013 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397527.0 ave 397527 max 397527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397527 Ave neighs/atom = 99.381750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.921763288465, Press = 0.101182018266504 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -15234.918 -15234.918 -15397.376 -15397.376 314.28574 314.28574 59619.399 59619.399 376.97198 376.97198 58000 -15233.444 -15233.444 -15392.875 -15392.875 308.42912 308.42912 59641.195 59641.195 301.56849 301.56849 Loop time of 110.399 on 1 procs for 1000 steps with 4000 atoms Performance: 0.783 ns/day, 30.666 hours/ns, 9.058 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 | 109.44 | 109.44 | 109.44 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19241 | 0.19241 | 0.19241 | 0.0 | 0.17 Output | 0.00023542 | 0.00023542 | 0.00023542 | 0.0 | 0.00 Modify | 0.66853 | 0.66853 | 0.66853 | 0.0 | 0.61 Other | | 0.1016 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397314.0 ave 397314 max 397314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397314 Ave neighs/atom = 99.328500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.940969158364, Press = -0.186737987714959 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -15233.444 -15233.444 -15392.875 -15392.875 308.42912 308.42912 59641.195 59641.195 301.56849 301.56849 59000 -15236.94 -15236.94 -15397.701 -15397.701 311.00266 311.00266 59665.892 59665.892 -1246.9271 -1246.9271 Loop time of 109.043 on 1 procs for 1000 steps with 4000 atoms Performance: 0.792 ns/day, 30.290 hours/ns, 9.171 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 | 108.07 | 108.07 | 108.07 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19237 | 0.19237 | 0.19237 | 0.0 | 0.18 Output | 0.0001761 | 0.0001761 | 0.0001761 | 0.0 | 0.00 Modify | 0.67331 | 0.67331 | 0.67331 | 0.0 | 0.62 Other | | 0.1031 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397197.0 ave 397197 max 397197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397197 Ave neighs/atom = 99.299250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.9358753075, Press = -0.967815450254526 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -15236.94 -15236.94 -15397.701 -15397.701 311.00266 311.00266 59665.892 59665.892 -1246.9271 -1246.9271 60000 -15233.686 -15233.686 -15397.789 -15397.789 317.46946 317.46946 59609.772 59609.772 674.13216 674.13216 Loop time of 108.032 on 1 procs for 1000 steps with 4000 atoms Performance: 0.800 ns/day, 30.009 hours/ns, 9.256 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 | 107.07 | 107.07 | 107.07 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19031 | 0.19031 | 0.19031 | 0.0 | 0.18 Output | 0.00017516 | 0.00017516 | 0.00017516 | 0.0 | 0.00 Modify | 0.66967 | 0.66967 | 0.66967 | 0.0 | 0.62 Other | | 0.1014 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397108.0 ave 397108 max 397108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397108 Ave neighs/atom = 99.277000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.949031584052, Press = -2.74753044072726 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -15233.686 -15233.686 -15397.789 -15397.789 317.46946 317.46946 59609.772 59609.772 674.13216 674.13216 61000 -15237.653 -15237.653 -15398.843 -15398.843 311.83239 311.83239 59578.623 59578.623 1578.6531 1578.6531 Loop time of 109.198 on 1 procs for 1000 steps with 4000 atoms Performance: 0.791 ns/day, 30.333 hours/ns, 9.158 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 | 108.23 | 108.23 | 108.23 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19231 | 0.19231 | 0.19231 | 0.0 | 0.18 Output | 0.00017597 | 0.00017597 | 0.00017597 | 0.0 | 0.00 Modify | 0.67192 | 0.67192 | 0.67192 | 0.0 | 0.62 Other | | 0.1033 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397264.0 ave 397264 max 397264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397264 Ave neighs/atom = 99.316000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.964057557566, Press = -0.55967139791028 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -15237.653 -15237.653 -15398.843 -15398.843 311.83239 311.83239 59578.623 59578.623 1578.6531 1578.6531 62000 -15233.11 -15233.11 -15399.099 -15399.099 321.11568 321.11568 59643.425 59643.425 -579.16153 -579.16153 Loop time of 108.435 on 1 procs for 1000 steps with 4000 atoms Performance: 0.797 ns/day, 30.121 hours/ns, 9.222 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 | 107.47 | 107.47 | 107.47 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19078 | 0.19078 | 0.19078 | 0.0 | 0.18 Output | 0.00017618 | 0.00017618 | 0.00017618 | 0.0 | 0.00 Modify | 0.66848 | 0.66848 | 0.66848 | 0.0 | 0.62 Other | | 0.1029 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397473.0 ave 397473 max 397473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397473 Ave neighs/atom = 99.368250 Neighbor list builds = 0 Dangerous builds = 0 59626.6645370329 LAMMPS calculation completed