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. Lattice spacing in x,y,z = 3.5657194 3.5657194 3.5657194 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.657194 35.657194 35.657194) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.657194 35.657194 35.657194) create_atoms CPU = 0.002 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 45335.8209841381 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/MO_408791041969_004#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 = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/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) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58661.777 -58661.777 -58985.559 -58985.559 313.15 313.15 45335.821 45335.821 7628.2358 7628.2358 1000 -58307.533 -58307.533 -58637.961 -58637.961 319.57799 319.57799 45607.292 45607.292 -2309.9073 -2309.9073 Loop time of 104.429 on 1 procs for 1000 steps with 8000 atoms Performance: 0.827 ns/day, 29.008 hours/ns, 9.576 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 | 103.62 | 103.62 | 103.62 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081295 | 0.081295 | 0.081295 | 0.0 | 0.08 Output | 0.0003257 | 0.0003257 | 0.0003257 | 0.0 | 0.00 Modify | 0.63659 | 0.63659 | 0.63659 | 0.0 | 0.61 Other | | 0.09232 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784000.0 ave 784000 max 784000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784000 Ave neighs/atom = 98.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58307.533 -58307.533 -58637.961 -58637.961 319.57799 319.57799 45607.292 45607.292 -2309.9073 -2309.9073 2000 -58340.801 -58340.801 -58649.7 -58649.7 298.75578 298.75578 45572.43 45572.43 -101.2055 -101.2055 Loop time of 93.9422 on 1 procs for 1000 steps with 8000 atoms Performance: 0.920 ns/day, 26.095 hours/ns, 10.645 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 | 93.184 | 93.184 | 93.184 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076441 | 0.076441 | 0.076441 | 0.0 | 0.08 Output | 0.00018084 | 0.00018084 | 0.00018084 | 0.0 | 0.00 Modify | 0.59775 | 0.59775 | 0.59775 | 0.0 | 0.64 Other | | 0.08421 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733042.0 ave 733042 max 733042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733042 Ave neighs/atom = 91.630250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58340.801 -58340.801 -58649.7 -58649.7 298.75578 298.75578 45572.43 45572.43 -101.2055 -101.2055 3000 -58327.088 -58327.088 -58662.03 -58662.03 323.94345 323.94345 45562.003 45562.003 1081.6411 1081.6411 Loop time of 100.673 on 1 procs for 1000 steps with 8000 atoms Performance: 0.858 ns/day, 27.965 hours/ns, 9.933 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 | 99.858 | 99.858 | 99.858 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080766 | 0.080766 | 0.080766 | 0.0 | 0.08 Output | 0.00019157 | 0.00019157 | 0.00019157 | 0.0 | 0.00 Modify | 0.64248 | 0.64248 | 0.64248 | 0.0 | 0.64 Other | | 0.09139 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734204.0 ave 734204 max 734204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734204 Ave neighs/atom = 91.775500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58327.088 -58327.088 -58662.03 -58662.03 323.94345 323.94345 45562.003 45562.003 1081.6411 1081.6411 4000 -58329.881 -58329.881 -58649.161 -58649.161 308.79503 308.79503 45589.026 45589.026 -1356.4379 -1356.4379 Loop time of 101.178 on 1 procs for 1000 steps with 8000 atoms Performance: 0.854 ns/day, 28.105 hours/ns, 9.884 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 | 100.36 | 100.36 | 100.36 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080732 | 0.080732 | 0.080732 | 0.0 | 0.08 Output | 0.00018678 | 0.00018678 | 0.00018678 | 0.0 | 0.00 Modify | 0.64185 | 0.64185 | 0.64185 | 0.0 | 0.63 Other | | 0.09059 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734492.0 ave 734492 max 734492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734492 Ave neighs/atom = 91.811500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58329.881 -58329.881 -58649.161 -58649.161 308.79503 308.79503 45589.026 45589.026 -1356.4379 -1356.4379 5000 -58335.036 -58335.036 -58653.392 -58653.392 307.90282 307.90282 45556.732 45556.732 1277.5984 1277.5984 Loop time of 101.09 on 1 procs for 1000 steps with 8000 atoms Performance: 0.855 ns/day, 28.080 hours/ns, 9.892 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 | 100.28 | 100.28 | 100.28 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080718 | 0.080718 | 0.080718 | 0.0 | 0.08 Output | 0.00014907 | 0.00014907 | 0.00014907 | 0.0 | 0.00 Modify | 0.64274 | 0.64274 | 0.64274 | 0.0 | 0.64 Other | | 0.09058 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733280.0 ave 733280 max 733280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733280 Ave neighs/atom = 91.660000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.309479740076, Press = 695.475548761986 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58335.036 -58335.036 -58653.392 -58653.392 307.90282 307.90282 45556.732 45556.732 1277.5984 1277.5984 6000 -58324.983 -58324.983 -58661.581 -58661.581 325.5456 325.5456 45557.886 45557.886 1559.9027 1559.9027 Loop time of 102.602 on 1 procs for 1000 steps with 8000 atoms Performance: 0.842 ns/day, 28.501 hours/ns, 9.746 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 | 101.77 | 101.77 | 101.77 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080658 | 0.080658 | 0.080658 | 0.0 | 0.08 Output | 0.00015231 | 0.00015231 | 0.00015231 | 0.0 | 0.00 Modify | 0.66417 | 0.66417 | 0.66417 | 0.0 | 0.65 Other | | 0.09039 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734886.0 ave 734886 max 734886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734886 Ave neighs/atom = 91.860750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.747531777269, Press = -84.7369728288929 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58324.983 -58324.983 -58661.581 -58661.581 325.5456 325.5456 45557.886 45557.886 1559.9027 1559.9027 7000 -58336.619 -58336.619 -58652.215 -58652.215 305.23296 305.23296 45606.188 45606.188 -3360.3193 -3360.3193 Loop time of 106.475 on 1 procs for 1000 steps with 8000 atoms Performance: 0.811 ns/day, 29.576 hours/ns, 9.392 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 | 105.59 | 105.59 | 105.59 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083098 | 0.083098 | 0.083098 | 0.0 | 0.08 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.69552 | 0.69552 | 0.69552 | 0.0 | 0.65 Other | | 0.1025 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734768.0 ave 734768 max 734768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734768 Ave neighs/atom = 91.846000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.955940315377, Press = 17.9784783765668 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58336.619 -58336.619 -58652.215 -58652.215 305.23296 305.23296 45606.188 45606.188 -3360.3193 -3360.3193 8000 -58326.482 -58326.482 -58647.981 -58647.981 310.94261 310.94261 45558.002 45558.002 1462.2518 1462.2518 Loop time of 99.1059 on 1 procs for 1000 steps with 8000 atoms Performance: 0.872 ns/day, 27.529 hours/ns, 10.090 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 | 98.291 | 98.291 | 98.291 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080615 | 0.080615 | 0.080615 | 0.0 | 0.08 Output | 0.00017848 | 0.00017848 | 0.00017848 | 0.0 | 0.00 Modify | 0.64409 | 0.64409 | 0.64409 | 0.0 | 0.65 Other | | 0.08982 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732816.0 ave 732816 max 732816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732816 Ave neighs/atom = 91.602000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.085720824965, Press = 9.81722714630118 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58326.482 -58326.482 -58647.981 -58647.981 310.94261 310.94261 45558.002 45558.002 1462.2518 1462.2518 9000 -58332.633 -58332.633 -58653.446 -58653.446 310.27882 310.27882 45578.872 45578.872 -610.02779 -610.02779 Loop time of 107.753 on 1 procs for 1000 steps with 8000 atoms Performance: 0.802 ns/day, 29.931 hours/ns, 9.281 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 | 106.88 | 106.88 | 106.88 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084489 | 0.084489 | 0.084489 | 0.0 | 0.08 Output | 0.0002442 | 0.0002442 | 0.0002442 | 0.0 | 0.00 Modify | 0.69426 | 0.69426 | 0.69426 | 0.0 | 0.64 Other | | 0.09428 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734918.0 ave 734918 max 734918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734918 Ave neighs/atom = 91.864750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.008416175772, Press = -4.63937290590436 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58332.633 -58332.633 -58653.446 -58653.446 310.27882 310.27882 45578.872 45578.872 -610.02779 -610.02779 10000 -58333.928 -58333.928 -58658.319 -58658.319 313.739 313.739 45580.973 45580.973 -1133.7576 -1133.7576 Loop time of 103.459 on 1 procs for 1000 steps with 8000 atoms Performance: 0.835 ns/day, 28.739 hours/ns, 9.666 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 | 102.59 | 102.59 | 102.59 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082724 | 0.082724 | 0.082724 | 0.0 | 0.08 Output | 0.00016186 | 0.00016186 | 0.00016186 | 0.0 | 0.00 Modify | 0.68122 | 0.68122 | 0.68122 | 0.0 | 0.66 Other | | 0.1041 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734194.0 ave 734194 max 734194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734194 Ave neighs/atom = 91.774250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.116226600596, Press = 9.12632633745883 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58333.928 -58333.928 -58658.319 -58658.319 313.739 313.739 45580.973 45580.973 -1133.7576 -1133.7576 11000 -58326.667 -58326.667 -58647.579 -58647.579 310.37386 310.37386 45540.846 45540.846 3325.9308 3325.9308 Loop time of 104.205 on 1 procs for 1000 steps with 8000 atoms Performance: 0.829 ns/day, 28.946 hours/ns, 9.596 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 | 103.33 | 103.33 | 103.33 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083413 | 0.083413 | 0.083413 | 0.0 | 0.08 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.68723 | 0.68723 | 0.68723 | 0.0 | 0.66 Other | | 0.1046 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733874.0 ave 733874 max 733874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733874 Ave neighs/atom = 91.734250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.979604017488, Press = -0.475236699477028 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58326.667 -58326.667 -58647.579 -58647.579 310.37386 310.37386 45540.846 45540.846 3325.9308 3325.9308 12000 -58336.535 -58336.535 -58659.903 -58659.903 312.74953 312.74953 45611.018 45611.018 -3723.993 -3723.993 Loop time of 89.5977 on 1 procs for 1000 steps with 8000 atoms Performance: 0.964 ns/day, 24.888 hours/ns, 11.161 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 | 88.852 | 88.852 | 88.852 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074806 | 0.074806 | 0.074806 | 0.0 | 0.08 Output | 0.00017574 | 0.00017574 | 0.00017574 | 0.0 | 0.00 Modify | 0.58628 | 0.58628 | 0.58628 | 0.0 | 0.65 Other | | 0.08472 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735392.0 ave 735392 max 735392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735392 Ave neighs/atom = 91.924000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.96384790976, Press = -7.97999300582482 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58336.535 -58336.535 -58659.903 -58659.903 312.74953 312.74953 45611.018 45611.018 -3723.993 -3723.993 13000 -58329.032 -58329.032 -58651.908 -58651.908 312.27426 312.27426 45570.158 45570.158 379.95552 379.95552 Loop time of 89.3838 on 1 procs for 1000 steps with 8000 atoms Performance: 0.967 ns/day, 24.829 hours/ns, 11.188 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 | 88.637 | 88.637 | 88.637 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075068 | 0.075068 | 0.075068 | 0.0 | 0.08 Output | 0.00014355 | 0.00014355 | 0.00014355 | 0.0 | 0.00 Modify | 0.58693 | 0.58693 | 0.58693 | 0.0 | 0.66 Other | | 0.08476 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732796.0 ave 732796 max 732796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732796 Ave neighs/atom = 91.599500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.851489303186, Press = 9.59112859723768 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58329.032 -58329.032 -58651.908 -58651.908 312.27426 312.27426 45570.158 45570.158 379.95552 379.95552 14000 -58339.053 -58339.053 -58653.132 -58653.132 303.76585 303.76585 45564.872 45564.872 719.02262 719.02262 Loop time of 89.5338 on 1 procs for 1000 steps with 8000 atoms Performance: 0.965 ns/day, 24.870 hours/ns, 11.169 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 | 88.787 | 88.787 | 88.787 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075456 | 0.075456 | 0.075456 | 0.0 | 0.08 Output | 0.0001326 | 0.0001326 | 0.0001326 | 0.0 | 0.00 Modify | 0.58668 | 0.58668 | 0.58668 | 0.0 | 0.66 Other | | 0.08439 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734226.0 ave 734226 max 734226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734226 Ave neighs/atom = 91.778250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.810478705815, Press = -1.11953076054104 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14 14000 -58463.187 -58463.187 -58721.372 -58721.372 249.70645 249.70645 45537.114 45537.114 -1204.1227 -1204.1227 15000 -58455.285 -58455.285 -58719.586 -58719.586 255.62187 255.62187 45524.435 45524.435 440.07552 440.07552 Loop time of 103.739 on 1 procs for 1000 steps with 8000 atoms Performance: 0.833 ns/day, 28.816 hours/ns, 9.640 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 | 102.92 | 102.92 | 102.92 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078924 | 0.078924 | 0.078924 | 0.0 | 0.08 Output | 0.00011166 | 0.00011166 | 0.00011166 | 0.0 | 0.00 Modify | 0.65157 | 0.65157 | 0.65157 | 0.0 | 0.63 Other | | 0.08693 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735652.0 ave 735652 max 735652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735652 Ave neighs/atom = 91.956500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.825528693852, Press = -6.01841012480166 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58455.285 -58455.285 -58719.586 -58719.586 255.62187 255.62187 45524.435 45524.435 440.07552 440.07552 16000 -58458.989 -58458.989 -58722.449 -58722.449 254.80872 254.80872 45520.136 45520.136 780.26626 780.26626 Loop time of 103.166 on 1 procs for 1000 steps with 8000 atoms Performance: 0.837 ns/day, 28.657 hours/ns, 9.693 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 | 102.35 | 102.35 | 102.35 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078819 | 0.078819 | 0.078819 | 0.0 | 0.08 Output | 0.0001361 | 0.0001361 | 0.0001361 | 0.0 | 0.00 Modify | 0.64864 | 0.64864 | 0.64864 | 0.0 | 0.63 Other | | 0.08656 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736132.0 ave 736132 max 736132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736132 Ave neighs/atom = 92.016500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.878087011743, Press = -1.66800706006727 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58458.989 -58458.989 -58722.449 -58722.449 254.80872 254.80872 45520.136 45520.136 780.26626 780.26626 17000 -58454.468 -58454.468 -58716.359 -58716.359 253.29075 253.29075 45551.338 45551.338 -2250.5817 -2250.5817 Loop time of 103.103 on 1 procs for 1000 steps with 8000 atoms Performance: 0.838 ns/day, 28.640 hours/ns, 9.699 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 | 102.29 | 102.29 | 102.29 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078656 | 0.078656 | 0.078656 | 0.0 | 0.08 Output | 0.0001552 | 0.0001552 | 0.0001552 | 0.0 | 0.00 Modify | 0.64738 | 0.64738 | 0.64738 | 0.0 | 0.63 Other | | 0.08644 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736410.0 ave 736410 max 736410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736410 Ave neighs/atom = 92.051250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.992735795898, Press = -5.85804469996921 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58454.468 -58454.468 -58716.359 -58716.359 253.29075 253.29075 45551.338 45551.338 -2250.5817 -2250.5817 18000 -58458.148 -58458.148 -58714.339 -58714.339 247.77911 247.77911 45491.681 45491.681 3525.4552 3525.4552 Loop time of 102.956 on 1 procs for 1000 steps with 8000 atoms Performance: 0.839 ns/day, 28.599 hours/ns, 9.713 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 | 102.14 | 102.14 | 102.14 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078824 | 0.078824 | 0.078824 | 0.0 | 0.08 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.64744 | 0.64744 | 0.64744 | 0.0 | 0.63 Other | | 0.08649 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735038.0 ave 735038 max 735038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735038 Ave neighs/atom = 91.879750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.996784709214, Press = -4.58262377866829 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58458.148 -58458.148 -58714.339 -58714.339 247.77911 247.77911 45491.681 45491.681 3525.4552 3525.4552 19000 -58453.836 -58453.836 -58719.026 -58719.026 256.48224 256.48224 45543.776 45543.776 -1623.0728 -1623.0728 Loop time of 103.161 on 1 procs for 1000 steps with 8000 atoms Performance: 0.838 ns/day, 28.656 hours/ns, 9.694 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 | 102.35 | 102.35 | 102.35 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078712 | 0.078712 | 0.078712 | 0.0 | 0.08 Output | 0.00013616 | 0.00013616 | 0.00013616 | 0.0 | 0.00 Modify | 0.64824 | 0.64824 | 0.64824 | 0.0 | 0.63 Other | | 0.08629 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 737492.0 ave 737492 max 737492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 737492 Ave neighs/atom = 92.186500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.986173359107, Press = 1.0522995091895 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58453.836 -58453.836 -58719.026 -58719.026 256.48224 256.48224 45543.776 45543.776 -1623.0728 -1623.0728 20000 -58456.118 -58456.118 -58718.185 -58718.185 253.46129 253.46129 45533.667 45533.667 -612.98878 -612.98878 Loop time of 103.58 on 1 procs for 1000 steps with 8000 atoms Performance: 0.834 ns/day, 28.772 hours/ns, 9.654 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 | 102.76 | 102.76 | 102.76 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078922 | 0.078922 | 0.078922 | 0.0 | 0.08 Output | 0.00013198 | 0.00013198 | 0.00013198 | 0.0 | 0.00 Modify | 0.65172 | 0.65172 | 0.65172 | 0.0 | 0.63 Other | | 0.08679 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735042.0 ave 735042 max 735042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735042 Ave neighs/atom = 91.880250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.956841994405, Press = -6.38474319314977 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58456.118 -58456.118 -58718.185 -58718.185 253.46129 253.46129 45533.667 45533.667 -612.98878 -612.98878 21000 -58457.975 -58457.975 -58719.808 -58719.808 253.23445 253.23445 45508.454 45508.454 1841.3549 1841.3549 Loop time of 103.702 on 1 procs for 1000 steps with 8000 atoms Performance: 0.833 ns/day, 28.806 hours/ns, 9.643 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 | 102.88 | 102.88 | 102.88 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07858 | 0.07858 | 0.07858 | 0.0 | 0.08 Output | 0.00014707 | 0.00014707 | 0.00014707 | 0.0 | 0.00 Modify | 0.65191 | 0.65191 | 0.65191 | 0.0 | 0.63 Other | | 0.08684 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735886.0 ave 735886 max 735886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735886 Ave neighs/atom = 91.985750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.98472036155, Press = -0.670291084140584 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58457.975 -58457.975 -58719.808 -58719.808 253.23445 253.23445 45508.454 45508.454 1841.3549 1841.3549 22000 -58454.564 -58454.564 -58718.034 -58718.034 254.81847 254.81847 45552.224 45552.224 -2422.5744 -2422.5744 Loop time of 102.239 on 1 procs for 1000 steps with 8000 atoms Performance: 0.845 ns/day, 28.400 hours/ns, 9.781 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 | 101.43 | 101.43 | 101.43 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078961 | 0.078961 | 0.078961 | 0.0 | 0.08 Output | 0.00014008 | 0.00014008 | 0.00014008 | 0.0 | 0.00 Modify | 0.64523 | 0.64523 | 0.64523 | 0.0 | 0.63 Other | | 0.08737 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736946.0 ave 736946 max 736946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736946 Ave neighs/atom = 92.118250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.958197085589, Press = -2.71530666708736 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58454.564 -58454.564 -58718.034 -58718.034 254.81847 254.81847 45552.224 45552.224 -2422.5744 -2422.5744 23000 -58461.089 -58461.089 -58721.531 -58721.531 251.89023 251.89023 45494.096 45494.096 2989.8645 2989.8645 Loop time of 97.686 on 1 procs for 1000 steps with 8000 atoms Performance: 0.884 ns/day, 27.135 hours/ns, 10.237 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 | 96.888 | 96.888 | 96.888 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079238 | 0.079238 | 0.079238 | 0.0 | 0.08 Output | 0.00013272 | 0.00013272 | 0.00013272 | 0.0 | 0.00 Modify | 0.6297 | 0.6297 | 0.6297 | 0.0 | 0.64 Other | | 0.08897 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734772.0 ave 734772 max 734772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734772 Ave neighs/atom = 91.846500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.908789596427, Press = -5.70419520676286 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58461.089 -58461.089 -58721.531 -58721.531 251.89023 251.89023 45494.096 45494.096 2989.8645 2989.8645 24000 -58457.925 -58457.925 -58720.172 -58720.172 253.63523 253.63523 45528.286 45528.286 -70.98383 -70.98383 Loop time of 98.1624 on 1 procs for 1000 steps with 8000 atoms Performance: 0.880 ns/day, 27.267 hours/ns, 10.187 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 | 97.373 | 97.373 | 97.373 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078293 | 0.078293 | 0.078293 | 0.0 | 0.08 Output | 0.00013861 | 0.00013861 | 0.00013861 | 0.0 | 0.00 Modify | 0.62794 | 0.62794 | 0.62794 | 0.0 | 0.64 Other | | 0.08283 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 737470.0 ave 737470 max 737470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 737470 Ave neighs/atom = 92.183750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.902365665075, Press = 2.82504346311023 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58457.925 -58457.925 -58720.172 -58720.172 253.63523 253.63523 45528.286 45528.286 -70.98383 -70.98383 25000 -58452.475 -58452.475 -58716.218 -58716.218 255.08249 255.08249 45542.241 45542.241 -1312.5822 -1312.5822 Loop time of 99.4268 on 1 procs for 1000 steps with 8000 atoms Performance: 0.869 ns/day, 27.619 hours/ns, 10.058 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 | 98.632 | 98.632 | 98.632 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078231 | 0.078231 | 0.078231 | 0.0 | 0.08 Output | 0.00011401 | 0.00011401 | 0.00011401 | 0.0 | 0.00 Modify | 0.63229 | 0.63229 | 0.63229 | 0.0 | 0.64 Other | | 0.08397 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735850.0 ave 735850 max 735850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735850 Ave neighs/atom = 91.981250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.868455151977, Press = -3.82161376282374 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58452.475 -58452.475 -58716.218 -58716.218 255.08249 255.08249 45542.241 45542.241 -1312.5822 -1312.5822 26000 -58457.53 -58457.53 -58721.02 -58721.02 254.8377 254.8377 45508.566 45508.566 1707.0753 1707.0753 Loop time of 102.808 on 1 procs for 1000 steps with 8000 atoms Performance: 0.840 ns/day, 28.558 hours/ns, 9.727 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 | 101.98 | 101.98 | 101.98 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080485 | 0.080485 | 0.080485 | 0.0 | 0.08 Output | 0.00015364 | 0.00015364 | 0.00015364 | 0.0 | 0.00 Modify | 0.65601 | 0.65601 | 0.65601 | 0.0 | 0.64 Other | | 0.08803 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735164.0 ave 735164 max 735164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735164 Ave neighs/atom = 91.895500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.898328362081, Press = -1.43489865677972 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58457.53 -58457.53 -58721.02 -58721.02 254.8377 254.8377 45508.566 45508.566 1707.0753 1707.0753 27000 -58450.651 -58450.651 -58715.649 -58715.649 256.29657 256.29657 45544.777 45544.777 -1541.3727 -1541.3727 Loop time of 102.402 on 1 procs for 1000 steps with 8000 atoms Performance: 0.844 ns/day, 28.445 hours/ns, 9.765 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 | 101.58 | 101.58 | 101.58 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080093 | 0.080093 | 0.080093 | 0.0 | 0.08 Output | 0.00014955 | 0.00014955 | 0.00014955 | 0.0 | 0.00 Modify | 0.65277 | 0.65277 | 0.65277 | 0.0 | 0.64 Other | | 0.0871 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 737012.0 ave 737012 max 737012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 737012 Ave neighs/atom = 92.126500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.961103868213, Press = -1.25291298976179 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58450.651 -58450.651 -58715.649 -58715.649 256.29657 256.29657 45544.777 45544.777 -1541.3727 -1541.3727 28000 -58457.034 -58457.034 -58718.041 -58718.041 252.43675 252.43675 45515.221 45515.221 1144.1808 1144.1808 Loop time of 99.4421 on 1 procs for 1000 steps with 8000 atoms Performance: 0.869 ns/day, 27.623 hours/ns, 10.056 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 | 98.619 | 98.619 | 98.619 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08057 | 0.08057 | 0.08057 | 0.0 | 0.08 Output | 0.00014869 | 0.00014869 | 0.00014869 | 0.0 | 0.00 Modify | 0.64649 | 0.64649 | 0.64649 | 0.0 | 0.65 Other | | 0.09632 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735290.0 ave 735290 max 735290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735290 Ave neighs/atom = 91.911250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.987315367952, Press = -4.97251577250561 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58457.034 -58457.034 -58718.041 -58718.041 252.43675 252.43675 45515.221 45515.221 1144.1808 1144.1808 29000 -58461.36 -58461.36 -58719.707 -58719.707 249.86377 249.86377 45502.183 45502.183 2239.3478 2239.3478 Loop time of 102.51 on 1 procs for 1000 steps with 8000 atoms Performance: 0.843 ns/day, 28.475 hours/ns, 9.755 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 | 101.68 | 101.68 | 101.68 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081251 | 0.081251 | 0.081251 | 0.0 | 0.08 Output | 0.00015056 | 0.00015056 | 0.00015056 | 0.0 | 0.00 Modify | 0.65948 | 0.65948 | 0.65948 | 0.0 | 0.64 Other | | 0.09293 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736644.0 ave 736644 max 736644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736644 Ave neighs/atom = 92.080500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.995922216471, Press = 2.79032763265466 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58461.36 -58461.36 -58719.707 -58719.707 249.86377 249.86377 45502.183 45502.183 2239.3478 2239.3478 30000 -58455.852 -58455.852 -58717.961 -58717.961 253.50175 253.50175 45554.116 45554.116 -2593.8162 -2593.8162 Loop time of 97.8875 on 1 procs for 1000 steps with 8000 atoms Performance: 0.883 ns/day, 27.191 hours/ns, 10.216 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 | 97.106 | 97.106 | 97.106 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076779 | 0.076779 | 0.076779 | 0.0 | 0.08 Output | 0.00014982 | 0.00014982 | 0.00014982 | 0.0 | 0.00 Modify | 0.62289 | 0.62289 | 0.62289 | 0.0 | 0.64 Other | | 0.08195 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 737174.0 ave 737174 max 737174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 737174 Ave neighs/atom = 92.146750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.976965090919, Press = -2.65344075433325 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58455.852 -58455.852 -58717.961 -58717.961 253.50175 253.50175 45554.116 45554.116 -2593.8162 -2593.8162 31000 -58455.746 -58455.746 -58717.5 -58717.5 253.15911 253.15911 45505.178 45505.178 2109.2723 2109.2723 Loop time of 104.81 on 1 procs for 1000 steps with 8000 atoms Performance: 0.824 ns/day, 29.114 hours/ns, 9.541 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 | 103.97 | 103.97 | 103.97 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081672 | 0.081672 | 0.081672 | 0.0 | 0.08 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.66564 | 0.66564 | 0.66564 | 0.0 | 0.64 Other | | 0.08833 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735152.0 ave 735152 max 735152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735152 Ave neighs/atom = 91.894000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.935229106791, Press = -1.88273805465564 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58455.746 -58455.746 -58717.5 -58717.5 253.15911 253.15911 45505.178 45505.178 2109.2723 2109.2723 32000 -58460.609 -58460.609 -58724.287 -58724.287 255.01901 255.01901 45536.581 45536.581 -1079.9649 -1079.9649 Loop time of 101.471 on 1 procs for 1000 steps with 8000 atoms Performance: 0.851 ns/day, 28.186 hours/ns, 9.855 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 | 100.66 | 100.66 | 100.66 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080047 | 0.080047 | 0.080047 | 0.0 | 0.08 Output | 0.00016687 | 0.00016687 | 0.00016687 | 0.0 | 0.00 Modify | 0.64728 | 0.64728 | 0.64728 | 0.0 | 0.64 Other | | 0.08694 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736976.0 ave 736976 max 736976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736976 Ave neighs/atom = 92.122000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.932016395683, Press = 0.0695582176715519 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58460.609 -58460.609 -58724.287 -58724.287 255.01901 255.01901 45536.581 45536.581 -1079.9649 -1079.9649 33000 -58456.57 -58456.57 -58719.945 -58719.945 254.72625 254.72625 45535.235 45535.235 -815.40714 -815.40714 Loop time of 100.638 on 1 procs for 1000 steps with 8000 atoms Performance: 0.859 ns/day, 27.955 hours/ns, 9.937 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 | 99.83 | 99.83 | 99.83 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079501 | 0.079501 | 0.079501 | 0.0 | 0.08 Output | 0.00014363 | 0.00014363 | 0.00014363 | 0.0 | 0.00 Modify | 0.64239 | 0.64239 | 0.64239 | 0.0 | 0.64 Other | | 0.08621 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735700.0 ave 735700 max 735700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735700 Ave neighs/atom = 91.962500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.968261790196, Press = -3.51143219746956 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58456.57 -58456.57 -58719.945 -58719.945 254.72625 254.72625 45535.235 45535.235 -815.40714 -815.40714 34000 -58449.179 -58449.179 -58714.726 -58714.726 256.827 256.827 45483.092 45483.092 4454.6372 4454.6372 Loop time of 99.3698 on 1 procs for 1000 steps with 8000 atoms Performance: 0.869 ns/day, 27.603 hours/ns, 10.063 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 | 98.568 | 98.568 | 98.568 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079563 | 0.079563 | 0.079563 | 0.0 | 0.08 Output | 0.00015102 | 0.00015102 | 0.00015102 | 0.0 | 0.00 Modify | 0.63701 | 0.63701 | 0.63701 | 0.0 | 0.64 Other | | 0.08461 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735744.0 ave 735744 max 735744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735744 Ave neighs/atom = 91.968000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.9975125787, Press = 1.07827938735664 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58449.179 -58449.179 -58714.726 -58714.726 256.827 256.827 45483.092 45483.092 4454.6372 4454.6372 35000 -58460.355 -58460.355 -58721.639 -58721.639 252.70385 252.70385 45560.446 45560.446 -3390.9766 -3390.9766 Loop time of 98.1067 on 1 procs for 1000 steps with 8000 atoms Performance: 0.881 ns/day, 27.252 hours/ns, 10.193 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 | 97.321 | 97.321 | 97.321 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077699 | 0.077699 | 0.077699 | 0.0 | 0.08 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.62491 | 0.62491 | 0.62491 | 0.0 | 0.64 Other | | 0.08292 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 737676.0 ave 737676 max 737676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 737676 Ave neighs/atom = 92.209500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.028969775671, Press = -1.01566022190962 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58460.355 -58460.355 -58721.639 -58721.639 252.70385 252.70385 45560.446 45560.446 -3390.9766 -3390.9766 36000 -58460.727 -58460.727 -58722.168 -58722.168 252.85527 252.85527 45513.263 45513.263 983.77335 983.77335 Loop time of 96.2935 on 1 procs for 1000 steps with 8000 atoms Performance: 0.897 ns/day, 26.748 hours/ns, 10.385 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 | 95.519 | 95.519 | 95.519 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076746 | 0.076746 | 0.076746 | 0.0 | 0.08 Output | 0.0001356 | 0.0001356 | 0.0001356 | 0.0 | 0.00 Modify | 0.61658 | 0.61658 | 0.61658 | 0.0 | 0.64 Other | | 0.08131 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734686.0 ave 734686 max 734686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734686 Ave neighs/atom = 91.835750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.031598844739, Press = -1.97123900975084 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58460.727 -58460.727 -58722.168 -58722.168 252.85527 252.85527 45513.263 45513.263 983.77335 983.77335 37000 -58455.13 -58455.13 -58720.455 -58720.455 256.61236 256.61236 45528.082 45528.082 -139.22058 -139.22058 Loop time 00.697 on 1 procs for 1000 steps with 8000 atoms Performance: 0.858 ns/day, 27.971 hours/ns, 9.931 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 | 99.862 | 99.862 | 99.862 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082914 | 0.082914 | 0.082914 | 0.0 | 0.08 Output | 0.0001322 | 0.0001322 | 0.0001322 | 0.0 | 0.00 Modify | 0.66178 | 0.66178 | 0.66178 | 0.0 | 0.66 Other | | 0.09066 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734322.0 ave 734322 max 734322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734322 Ave neighs/atom = 91.790250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.949441332549, Press = 0.521689440840363 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58340.435 -58340.435 -58657.557 -58657.557 306.70801 306.70801 45579.507 45579.507 -846.30432 -846.30432 38000 -58325.703 -58325.703 -58648.758 -58648.758 312.44669 312.44669 45565.908 45565.908 842.45794 842.45794 Loop time of 91.2166 on 1 procs for 1000 steps with 8000 atoms Performance: 0.947 ns/day, 25.338 hours/ns, 10.963 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 | 90.442 | 90.442 | 90.442 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078078 | 0.078078 | 0.078078 | 0.0 | 0.09 Output | 0.00015332 | 0.00015332 | 0.00015332 | 0.0 | 0.00 Modify | 0.60398 | 0.60398 | 0.60398 | 0.0 | 0.66 Other | | 0.0921 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733850.0 ave 733850 max 733850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733850 Ave neighs/atom = 91.731250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.921065891782, Press = 0.264794203158825 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58325.703 -58325.703 -58648.758 -58648.758 312.44669 312.44669 45565.908 45565.908 842.45794 842.45794 39000 -58329.043 -58329.043 -58654.671 -58654.671 314.93588 314.93588 45582.899 45582.899 -990.7611 -990.7611 Loop time of 95.3441 on 1 procs for 1000 steps with 8000 atoms Performance: 0.906 ns/day, 26.484 hours/ns, 10.488 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 | 94.543 | 94.543 | 94.543 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078776 | 0.078776 | 0.078776 | 0.0 | 0.08 Output | 0.00028304 | 0.00028304 | 0.00028304 | 0.0 | 0.00 Modify | 0.62759 | 0.62759 | 0.62759 | 0.0 | 0.66 Other | | 0.09392 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734636.0 ave 734636 max 734636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734636 Ave neighs/atom = 91.829500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.938105122191, Press = -1.34269471694012 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58329.043 -58329.043 -58654.671 -58654.671 314.93588 314.93588 45582.899 45582.899 -990.7611 -990.7611 40000 -58333.392 -58333.392 -58655.873 -58655.873 311.89257 311.89257 45588.614 45588.614 -1523.4518 -1523.4518 Loop time of 92.032 on 1 procs for 1000 steps with 8000 atoms Performance: 0.939 ns/day, 25.564 hours/ns, 10.866 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 | 91.265 | 91.265 | 91.265 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077582 | 0.077582 | 0.077582 | 0.0 | 0.08 Output | 0.00014676 | 0.00014676 | 0.00014676 | 0.0 | 0.00 Modify | 0.6048 | 0.6048 | 0.6048 | 0.0 | 0.66 Other | | 0.08456 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733832.0 ave 733832 max 733832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733832 Ave neighs/atom = 91.729000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.982861509797, Press = 2.56899699222132 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58333.392 -58333.392 -58655.873 -58655.873 311.89257 311.89257 45588.614 45588.614 -1523.4518 -1523.4518 41000 -58331.626 -58331.626 -58656.882 -58656.882 314.57604 314.57604 45537.838 45537.838 3442.8296 3442.8296 Loop time of 98.5566 on 1 procs for 1000 steps with 8000 atoms Performance: 0.877 ns/day, 27.377 hours/ns, 10.146 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 | 97.738 | 97.738 | 97.738 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081923 | 0.081923 | 0.081923 | 0.0 | 0.08 Output | 0.00014149 | 0.00014149 | 0.00014149 | 0.0 | 0.00 Modify | 0.64799 | 0.64799 | 0.64799 | 0.0 | 0.66 Other | | 0.08895 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733674.0 ave 733674 max 733674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733674 Ave neighs/atom = 91.709250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.011557197044, Press = -0.482434485265123 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58331.626 -58331.626 -58656.882 -58656.882 314.57604 314.57604 45537.838 45537.838 3442.8296 3442.8296 42000 -58336.704 -58336.704 -58656.712 -58656.712 309.50014 309.50014 45592.354 45592.354 -2097.8868 -2097.8868 Loop time of 93.0917 on 1 procs for 1000 steps with 8000 atoms Performance: 0.928 ns/day, 25.859 hours/ns, 10.742 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 | 92.317 | 92.317 | 92.317 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078132 | 0.078132 | 0.078132 | 0.0 | 0.08 Output | 0.00015609 | 0.00015609 | 0.00015609 | 0.0 | 0.00 Modify | 0.6099 | 0.6099 | 0.6099 | 0.0 | 0.66 Other | | 0.08664 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735528.0 ave 735528 max 735528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735528 Ave neighs/atom = 91.941000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.016474021973, Press = -0.641484503709879 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58336.704 -58336.704 -58656.712 -58656.712 309.50014 309.50014 45592.354 45592.354 -2097.8868 -2097.8868 43000 -58328.262 -58328.262 -58652.9 -58652.9 313.97698 313.97698 45573.15 45573.15 246.1547 246.1547 Loop time of 92.4855 on 1 procs for 1000 steps with 8000 atoms Performance: 0.934 ns/day, 25.690 hours/ns, 10.813 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 | 91.7 | 91.7 | 91.7 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077856 | 0.077856 | 0.077856 | 0.0 | 0.08 Output | 0.00013507 | 0.00013507 | 0.00013507 | 0.0 | 0.00 Modify | 0.61472 | 0.61472 | 0.61472 | 0.0 | 0.66 Other | | 0.09294 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733402.0 ave 733402 max 733402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733402 Ave neighs/atom = 91.675250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.989632987153, Press = 0.905744475287986 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58328.262 -58328.262 -58652.9 -58652.9 313.97698 313.97698 45573.15 45573.15 246.1547 246.1547 44000 -58341.575 -58341.575 -58661.381 -58661.381 309.30445 309.30445 45563.937 45563.937 675.51773 675.51773 Loop time of 85.7511 on 1 procs for 1000 steps with 8000 atoms Performance: 1.008 ns/day, 23.820 hours/ns, 11.662 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 | 85.048 | 85.048 | 85.048 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070403 | 0.070403 | 0.070403 | 0.0 | 0.08 Output | 0.00013652 | 0.00013652 | 0.00013652 | 0.0 | 0.00 Modify | 0.55666 | 0.55666 | 0.55666 | 0.0 | 0.65 Other | | 0.07556 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max istogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735524.0 ave 735524 max 735524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735524 Ave neighs/atom = 91.940500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.768405111394, Press = 0.181274248815476 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58375.798 -58375.798 -58676.539 -58676.539 290.8658 290.8658 45545.039 45545.039 1189.0953 1189.0953 45000 -58372.282 -58372.282 -58675.168 -58675.168 292.94011 292.94011 45574.378 45574.378 -1553.0825 -1553.0825 Loop time of 85.8562 on 1 procs for 1000 steps with 8000 atoms Performance: 1.006 ns/day, 23.849 hours/ns, 11.647 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 | 85.164 | 85.164 | 85.164 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069847 | 0.069847 | 0.069847 | 0.0 | 0.08 Output | 0.00013107 | 0.00013107 | 0.00013107 | 0.0 | 0.00 Modify | 0.55336 | 0.55336 | 0.55336 | 0.0 | 0.64 Other | | 0.06916 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735452.0 ave 735452 max 735452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735452 Ave neighs/atom = 91.931500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.777290883955, Press = -1.36451273810037 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58372.282 -58372.282 -58675.168 -58675.168 292.94011 292.94011 45574.378 45574.378 -1553.0825 -1553.0825 46000 -58377.773 -58377.773 -58679.27 -58679.27 291.59723 291.59723 45601.625 45601.625 -4501.9139 -4501.9139 Loop time of 85.8625 on 1 procs for 1000 steps with 8000 atoms Performance: 1.006 ns/day, 23.851 hours/ns, 11.647 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 | 85.171 | 85.171 | 85.171 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069803 | 0.069803 | 0.069803 | 0.0 | 0.08 Output | 0.00012707 | 0.00012707 | 0.00012707 | 0.0 | 0.00 Modify | 0.55299 | 0.55299 | 0.55299 | 0.0 | 0.64 Other | | 0.06912 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734064.0 ave 734064 max 734064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734064 Ave neighs/atom = 91.758000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.750261684862, Press = 0.470431861560486 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58377.773 -58377.773 -58679.27 -58679.27 291.59723 291.59723 45601.625 45601.625 -4501.9139 -4501.9139 47000 -58376.635 -58376.635 -58677.194 -58677.194 290.68928 290.68928 45570.607 45570.607 -1301.436 -1301.436 Loop time of 85.6429 on 1 procs for 1000 steps with 8000 atoms Performance: 1.009 ns/day, 23.790 hours/ns, 11.676 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 | 84.952 | 84.952 | 84.952 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069736 | 0.069736 | 0.069736 | 0.0 | 0.08 Output | 0.00012649 | 0.00012649 | 0.00012649 | 0.0 | 0.00 Modify | 0.55263 | 0.55263 | 0.55263 | 0.0 | 0.65 Other | | 0.06885 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 732946.0 ave 732946 max 732946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732946 Ave neighs/atom = 91.618250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.760036069988, Press = 1.78563320125071 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58376.635 -58376.635 -58677.194 -58677.194 290.68928 290.68928 45570.607 45570.607 -1301.436 -1301.436 48000 -58367.598 -58367.598 -58674.876 -58674.876 297.18765 297.18765 45560.06 45560.06 -215.40502 -215.40502 Loop time of 85.7357 on 1 procs for 1000 steps with 8000 atoms Performance: 1.008 ns/day, 23.815 hours/ns, 11.664 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 | 85.044 | 85.044 | 85.044 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069897 | 0.069897 | 0.069897 | 0.0 | 0.08 Output | 0.00012465 | 0.00012465 | 0.00012465 | 0.0 | 0.00 Modify | 0.55252 | 0.55252 | 0.55252 | 0.0 | 0.64 Other | | 0.06894 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734146.0 ave 734146 max 734146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734146 Ave neighs/atom = 91.768250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.76110609458, Press = 2.130405343682 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58367.598 -58367.598 -58674.876 -58674.876 297.18765 297.18765 45560.06 45560.06 -215.40502 -215.40502 49000 -58372.584 -58372.584 -58676.771 -58676.771 294.19776 294.19776 45542.741 45542.741 1334.9442 1334.9442 Loop time of 85.7813 on 1 procs for 1000 steps with 8000 atoms Performance: 1.007 ns/day, 23.828 hours/ns, 11.658 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 | 85.088 | 85.088 | 85.088 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070402 | 0.070402 | 0.070402 | 0.0 | 0.08 Output | 9.3335e-05 | 9.3335e-05 | 9.3335e-05 | 0.0 | 0.00 Modify | 0.55362 | 0.55362 | 0.55362 | 0.0 | 0.65 Other | | 0.06901 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734946.0 ave 734946 max 734946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734946 Ave neighs/atom = 91.868250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.75669847936, Press = 2.24110312897769 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58372.584 -58372.584 -58676.771 -58676.771 294.19776 294.19776 45542.741 45542.741 1334.9442 1334.9442 50000 -58370.024 -58370.024 -58681.102 -58681.102 300.86274 300.86274 45518.677 45518.677 3692.9326 3692.9326 Loop time of 85.8596 on 1 procs for 1000 steps with 8000 atoms Performance: 1.006 ns/day, 23.850 hours/ns, 11.647 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 | 85.167 | 85.167 | 85.167 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070043 | 0.070043 | 0.070043 | 0.0 | 0.08 Output | 0.00012685 | 0.00012685 | 0.00012685 | 0.0 | 0.00 Modify | 0.55354 | 0.55354 | 0.55354 | 0.0 | 0.64 Other | | 0.06902 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735304.0 ave 735304 max 735304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735304 Ave neighs/atom = 91.913000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.748279716952, Press = 1.27677948055836 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58370.024 -58370.024 -58681.102 -58681.102 300.86274 300.86274 45518.677 45518.677 3692.9326 3692.9326 51000 -58381.279 -58381.279 -58681.54 -58681.54 290.40156 290.40156 45529.2 45529.2 2450.2322 2450.2322 Loop time of 85.8773 on 1 procs for 1000 steps with 8000 atoms Performance: 1.006 ns/day, 23.855 hours/ns, 11.645 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 | 85.184 | 85.184 | 85.184 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070389 | 0.070389 | 0.070389 | 0.0 | 0.08 Output | 0.00012506 | 0.00012506 | 0.00012506 | 0.0 | 0.00 Modify | 0.55335 | 0.55335 | 0.55335 | 0.0 | 0.64 Other | | 0.06914 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736210.0 ave 736210 max 736210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736210 Ave neighs/atom = 92.026250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.730943770002, Press = -0.427408401551929 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58381.279 -58381.279 -58681.54 -58681.54 290.40156 290.40156 45529.2 45529.2 2450.2322 2450.2322 52000 -58374.169 -58374.169 -58679.042 -58679.042 294.86167 294.86167 45564.961 45564.961 -711.64267 -711.64267 Loop time of 86.0289 on 1 procs for 1000 steps with 8000 atoms Performance: 1.004 ns/day, 23.897 hours/ns, 11.624 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 | 85.337 | 85.337 | 85.337 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069897 | 0.069897 | 0.069897 | 0.0 | 0.08 Output | 0.0001338 | 0.0001338 | 0.0001338 | 0.0 | 0.00 Modify | 0.55296 | 0.55296 | 0.55296 | 0.0 | 0.64 Other | | 0.06896 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735890.0 ave 735890 max 735890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735890 Ave neighs/atom = 91.986250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.729801375486, Press = 0.158153664631815 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58374.169 -58374.169 -58679.042 -58679.042 294.86167 294.86167 45564.961 45564.961 -711.64267 -711.64267 53000 -58372.627 -58372.627 -58670.037 -58670.037 287.6444 287.6444 45569.766 45569.766 -1130.8488 -1130.8488 Loop time of 85.7828 on 1 procs for 1000 steps with 8000 atoms Performance: 1.007 ns/day, 23.829 hours/ns, 11.657 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 | 85.09 | 85.09 | 85.09 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069654 | 0.069654 | 0.069654 | 0.0 | 0.08 Output | 9.7143e-05 | 9.7143e-05 | 9.7143e-05 | 0.0 | 0.00 Modify | 0.55354 | 0.55354 | 0.55354 | 0.0 | 0.65 Other | | 0.06899 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734120.0 ave 734120 max 734120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734120 Ave neighs/atom = 91.765000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.72038611889, Press = 1.02791952335073 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58372.627 -58372.627 -58670.037 -58670.037 287.6444 287.6444 45569.766 45569.766 -1130.8488 -1130.8488 54000 -58371.265 -58371.265 -58670.13 -58670.13 289.05144 289.05144 45568.19 45568.19 -707.14921 -707.14921 Loop time of 85.7352 on 1 procs for 1000 steps with 8000 atoms Performance: 1.008 ns/day, 23.815 hours/ns, 11.664 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 | 85.044 | 85.044 | 85.044 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069773 | 0.069773 | 0.069773 | 0.0 | 0.08 Output | 0.00012767 | 0.00012767 | 0.00012767 | 0.0 | 0.00 Modify | 0.55271 | 0.55271 | 0.55271 | 0.0 | 0.64 Other | | 0.06873 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734098.0 ave 734098 max 734098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734098 Ave neighs/atom = 91.762250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.748310842954, Press = 1.44905991991337 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58371.265 -58371.265 -58670.13 -58670.13 289.05144 289.05144 45568.19 45568.19 -707.14921 -707.14921 55000 -58364.478 -58364.478 -58673.265 -58673.265 298.64746 298.64746 45561.848 45561.848 -191.93546 -191.93546 Loop time of 85.9087 on 1 procs for 1000 steps with 8000 atoms Performance: 1.006 ns/day, 23.864 hours/ns, 11.640 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 | 85.213 | 85.213 | 85.213 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070118 | 0.070118 | 0.070118 | 0.0 | 0.08 Output | 0.00012749 | 0.00012749 | 0.00012749 | 0.0 | 0.00 Modify | 0.55574 | 0.55574 | 0.55574 | 0.0 | 0.65 Other | | 0.06993 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734422.0 ave 734422 max 734422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734422 Ave neighs/atom = 91.802750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.765901467531, Press = 1.96305148263961 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58364.478 -58364.478 -58673.265 -58673.265 298.64746 298.64746 45561.848 45561.848 -191.93546 -191.93546 56000 -58375.117 -58375.117 -58677.092 -58677.092 292.05938 292.05938 45536.064 45536.064 2073.5719 2073.5719 Loop time of 86.6728 on 1 procs for 1000 steps with 8000 atoms Performance: 0.997 ns/day, 24.076 hours/ns, 11.538 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 | 85.962 | 85.962 | 85.962 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071542 | 0.071542 | 0.071542 | 0.0 | 0.08 Output | 0.0001263 | 0.0001263 | 0.0001263 | 0.0 | 0.00 Modify | 0.5668 | 0.5668 | 0.5668 | 0.0 | 0.65 Other | | 0.07225 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734548.0 ave 734548 max 734548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734548 Ave neighs/atom = 91.818500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.796254541321, Press = 2.20902115405125 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58375.117 -58375.117 -58677.092 -58677.092 292.05938 292.05938 45536.064 45536.064 2073.5719 2073.5719 57000 -58371.86 -58371.86 -58674.858 -58674.858 293.04806 293.04806 45515.243 45515.243 4159.318 4159.318 Loop time of 85.8522 on 1 procs for 1000 steps with 8000 atoms Performance: 1.006 ns/day, 23.848 hours/ns, 11.648 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 | 85.156 | 85.156 | 85.156 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069878 | 0.069878 | 0.069878 | 0.0 | 0.08 Output | 0.00012722 | 0.00012722 | 0.00012722 | 0.0 | 0.00 Modify | 0.55677 | 0.55677 | 0.55677 | 0.0 | 0.65 Other | | 0.06905 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735606.0 ave 735606 max 735606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735606 Ave neighs/atom = 91.950750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.817637972521, Press = 1.07782695419961 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -58371.86 -58371.86 -58674.858 -58674.858 293.04806 293.04806 45515.243 45515.243 4159.318 4159.318 58000 -58377.731 -58377.731 -58679.37 -58679.37 291.73355 291.73355 45539.69 45539.69 1641.0126 1641.0126 Loop time of 85.959 on 1 procs for 1000 steps with 8000 atoms Performance: 1.005 ns/day, 23.877 hours/ns, 11.633 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 | 85.261 | 85.261 | 85.261 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070265 | 0.070265 | 0.070265 | 0.0 | 0.08 Output | 9.4285e-05 | 9.4285e-05 | 9.4285e-05 | 0.0 | 0.00 Modify | 0.55774 | 0.55774 | 0.55774 | 0.0 | 0.65 Other | | 0.06942 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736546.0 ave 736546 max 736546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736546 Ave neighs/atom = 92.068250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.834139209985, Press = 0.0712550334379513 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -58377.731 -58377.731 -58679.37 -58679.37 291.73355 291.73355 45539.69 45539.69 1641.0126 1641.0126 59000 -58368.808 -58368.808 -58674.472 -58674.472 295.62725 295.62725 45564.402 45564.402 -311.1184 -311.1184 Loop time of 85.5752 on 1 procs for 1000 steps with 8000 atoms Performance: 1.010 ns/day, 23.771 hours/ns, 11.686 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 | 84.879 | 84.879 | 84.879 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069837 | 0.069837 | 0.069837 | 0.0 | 0.08 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.00 Modify | 0.55707 | 0.55707 | 0.55707 | 0.0 | 0.65 Other | | 0.06933 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735562.0 ave 735562 max 735562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735562 Ave neighs/atom = 91.945250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.84882213408, Press = 0.553270714019946 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -58368.808 -58368.808 -58674.472 -58674.472 295.62725 295.62725 45564.402 45564.402 -311.1184 -311.1184 60000 -58367.41 -58367.41 -58674.457 -58674.457 296.96419 296.96419 45566.7 45566.7 -574.71247 -574.71247 Loop time of 85.4942 on 1 procs for 1000 steps with 8000 atoms Performance: 1.011 ns/day, 23.748 hours/ns, 11.697 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 | 84.801 | 84.801 | 84.801 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070275 | 0.070275 | 0.070275 | 0.0 | 0.08 Output | 0.00012735 | 0.00012735 | 0.00012735 | 0.0 | 0.00 Modify | 0.55415 | 0.55415 | 0.55415 | 0.0 | 0.65 Other | | 0.0691 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734394.0 ave 734394 max 734394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734394 Ave neighs/atom = 91.799250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.85413063941, Press = 1.00038708893669 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -58367.41 -58367.41 -58674.457 -58674.457 296.96419 296.96419 45566.7 45566.7 -574.71247 -574.71247 61000 -58373.203 -58373.203 -58679.139 -58679.139 295.89057 295.89057 45565.832 45565.832 -784.99801 -784.99801 Loop time of 85.7566 on 1 procs for 1000 steps with 8000 atoms Performance: 1.008 ns/day, 23.821 hours/ns, 11.661 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 | 85.064 | 85.064 | 85.064 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069749 | 0.069749 | 0.069749 | 0.0 | 0.08 Output | 0.00012706 | 0.00012706 | 0.00012706 | 0.0 | 0.00 Modify | 0.55327 | 0.55327 | 0.55327 | 0.0 | 0.65 Other | | 0.06916 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734794.0 ave 734794 max 734794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734794 Ave neighs/atom = 91.849250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.886007860459, Press = 1.07184846111407 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -58373.203 -58373.203 -58679.139 -58679.139 295.89057 295.89057 45565.832 45565.832 -784.99801 -784.99801 62000 -58368.202 -58368.202 -58669.744 -58669.744 291.64026 291.64026 45565.423 45565.423 -430.96248 -430.96248 Loop time of 85.7603 on 1 procs for 1000 steps with 8000 atoms Performance: 1.007 ns/day, 23.822 hours/ns, 11.660 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 | 85.067 | 85.067 | 85.067 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069734 | 0.069734 | 0.069734 | 0.0 | 0.08 Output | 0.00010787 | 0.00010787 | 0.00010787 | 0.0 | 0.00 Modify | 0.55428 | 0.55428 | 0.55428 | 0.0 | 0.65 Other | | 0.06956 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734520.0 ave 734520 max 734520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734520 Ave neighs/atom = 91.815000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.893453194943, Press = 1.58997110717675 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -58368.202 -58368.202 -58669.744 -58669.744 291.64026 291.64026 45565.423 45565.423 -430.96248 -430.96248 63000 -58373.925 -58373.925 -58674.749 -58674.749 290.94653 290.94653 45547.735 45547.735 892.81916 892.81916 Loop time of 87.0485 on 1 procs for 1000 steps with 8000 atoms Performance: 0.993 ns/day, 24.180 hours/ns, 11.488 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 | 86.337 | 86.337 | 86.337 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07199 | 0.07199 | 0.07199 | 0.0 | 0.08 Output | 0.00014058 | 0.00014058 | 0.00014058 | 0.0 | 0.00 Modify | 0.56629 | 0.56629 | 0.56629 | 0.0 | 0.65 Other | | 0.07307 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734492.0 ave 734492 max 734492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734492 Ave neighs/atom = 91.811500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.921731041815, Press = 1.94004805870566 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -58373.925 -58373.925 -58674.749 -58674.749 290.94653 290.94653 45547.735 45547.735 892.81916 892.81916 64000 -58367.799 -58367.799 -58670.474 -58670.474 292.736 292.736 45526.003 45526.003 3310.0401 3310.0401 Loop time of 85.765 on 1 procs for 1000 steps with 8000 atoms Performance: 1.007 ns/day, 23.824 hours/ns, 11.660 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 | 85.069 | 85.069 | 85.069 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070094 | 0.070094 | 0.070094 | 0.0 | 0.08 Output | 0.00012892 | 0.00012892 | 0.00012892 | 0.0 | 0.00 Modify | 0.55622 | 0.55622 | 0.55622 | 0.0 | 0.65 Other | | 0.06936 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735118.0 ave 735118 max 735118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735118 Ave neighs/atom = 91.889750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.932937992734, Press = 1.52327590574579 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -58367.799 -58367.799 -58670.474 -58670.474 292.736 292.736 45526.003 45526.003 3310.0401 3310.0401 65000 -58374.449 -58374.449 -58674.639 -58674.639 290.3322 290.3322 45530.534 45530.534 2679.1959 2679.1959 Loop time of 85.7055 on 1 procs for 1000 steps with 8000 atoms Performance: 1.008 ns/day, 23.807 hours/ns, 11.668 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 | 85.01 | 85.01 | 85.01 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070034 | 0.070034 | 0.070034 | 0.0 | 0.08 Output | 0.00012971 | 0.00012971 | 0.00012971 | 0.0 | 0.00 Modify | 0.55623 | 0.55623 | 0.55623 | 0.0 | 0.65 Other | | 0.06949 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735990.0 ave 735990 max 735990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735990 Ave neighs/atom = 91.998750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.939227353032, Press = 0.467467118767706 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.05 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -58374.449 -58374.449 -58674.639 -58674.639 290.3322 290.3322 45530.534 45530.534 2679.1959 2679.1959 66000 -58365.471 -58365.471 -58671.021 -58671.021 295.51678 295.51678 45554.766 45554.766 382.50201 382.50201 Loop time of 85.8107 on 1 procs for 1000 steps with 8000 atoms Performance: 1.007 ns/day, 23.836 hours/ns, 11.654 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 | 85.118 | 85.118 | 85.118 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069688 | 0.069688 | 0.069688 | 0.0 | 0.08 Output | 0.00013977 | 0.00013977 | 0.00013977 | 0.0 | 0.00 Modify | 0.5534 | 0.5534 | 0.5534 | 0.0 | 0.64 Other | | 0.06897 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 735824.0 ave 735824 max 735824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735824 Ave neighs/atom = 91.978000 Neighbor list builds = 0 Dangerous builds = 0 45557.6503529684 LAMMPS calculation completed