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 = 4.0445274 4.0445274 4.0445274 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.445274 40.445274 40.445274) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.445274 40.445274 40.445274) create_atoms CPU = 0.005 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 66161.1936860816 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_722733117926_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13095.821 -13095.821 -13247.353 -13247.353 293.15 293.15 66161.194 66161.194 2446.3663 2446.3663 1000 -12931.684 -12931.684 -13087.498 -13087.498 301.43251 301.43251 68102.398 68102.398 676.01786 676.01786 Loop time of 127.308 on 1 procs for 1000 steps with 4000 atoms Performance: 0.679 ns/day, 35.363 hours/ns, 7.855 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.19 | 126.19 | 126.19 | 0.0 | 99.12 Neigh | 0.11988 | 0.11988 | 0.11988 | 0.0 | 0.09 Comm | 0.20224 | 0.20224 | 0.20224 | 0.0 | 0.16 Output | 0.00023117 | 0.00023117 | 0.00023117 | 0.0 | 0.00 Modify | 0.6903 | 0.6903 | 0.6903 | 0.0 | 0.54 Other | | 0.1023 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8276.00 ave 8276 max 8276 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: 943732.0 ave 943732 max 943732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943732 Ave neighs/atom = 235.93300 Neighbor list builds = 1 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12931.684 -12931.684 -13087.498 -13087.498 301.43251 301.43251 68102.398 68102.398 676.01786 676.01786 2000 -12946.784 -12946.784 -13094.533 -13094.533 285.8305 285.8305 68079.16 68079.16 82.908688 82.908688 Loop time of 130.546 on 1 procs for 1000 steps with 4000 atoms Performance: 0.662 ns/day, 36.263 hours/ns, 7.660 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.54 | 129.54 | 129.54 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20373 | 0.20373 | 0.20373 | 0.0 | 0.16 Output | 0.00021533 | 0.00021533 | 0.00021533 | 0.0 | 0.00 Modify | 0.70042 | 0.70042 | 0.70042 | 0.0 | 0.54 Other | | 0.1029 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8249.00 ave 8249 max 8249 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: 943182.0 ave 943182 max 943182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943182 Ave neighs/atom = 235.79550 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12946.784 -12946.784 -13094.533 -13094.533 285.8305 285.8305 68079.16 68079.16 82.908688 82.908688 3000 -12940.804 -12940.804 -13092.57 -13092.57 293.60069 293.60069 68088.323 68088.323 142.08034 142.08034 Loop time of 130.686 on 1 procs for 1000 steps with 4000 atoms Performance: 0.661 ns/day, 36.302 hours/ns, 7.652 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.68 | 129.68 | 129.68 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20273 | 0.20273 | 0.20273 | 0.0 | 0.16 Output | 0.00021706 | 0.00021706 | 0.00021706 | 0.0 | 0.00 Modify | 0.69734 | 0.69734 | 0.69734 | 0.0 | 0.53 Other | | 0.1026 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8251.00 ave 8251 max 8251 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: 943296.0 ave 943296 max 943296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943296 Ave neighs/atom = 235.82400 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12940.804 -12940.804 -13092.57 -13092.57 293.60069 293.60069 68088.323 68088.323 142.08034 142.08034 4000 -12940.576 -12940.576 -13092.051 -13092.051 293.03788 293.03788 68145.105 68145.105 -654.40259 -654.40259 Loop time of 130.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.664 ns/day, 36.133 hours/ns, 7.688 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.07 | 129.07 | 129.07 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20382 | 0.20382 | 0.20382 | 0.0 | 0.16 Output | 0.00021443 | 0.00021443 | 0.00021443 | 0.0 | 0.00 Modify | 0.70353 | 0.70353 | 0.70353 | 0.0 | 0.54 Other | | 0.1034 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8242.00 ave 8242 max 8242 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: 943428.0 ave 943428 max 943428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943428 Ave neighs/atom = 235.85700 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12940.576 -12940.576 -13092.051 -13092.051 293.03788 293.03788 68145.105 68145.105 -654.40259 -654.40259 5000 -12944.407 -12944.407 -13096.359 -13096.359 293.9626 293.9626 68007.568 68007.568 858.84659 858.84659 Loop time of 129.091 on 1 procs for 1000 steps with 4000 atoms Performance: 0.669 ns/day, 35.859 hours/ns, 7.746 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.07 | 128.07 | 128.07 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20369 | 0.20369 | 0.20369 | 0.0 | 0.16 Output | 0.0002787 | 0.0002787 | 0.0002787 | 0.0 | 0.00 Modify | 0.70955 | 0.70955 | 0.70955 | 0.0 | 0.55 Other | | 0.1034 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8230.00 ave 8230 max 8230 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: 942684.0 ave 942684 max 942684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942684 Ave neighs/atom = 235.67100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.376301564208, Press = 28.78120059646 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12944.407 -12944.407 -13096.359 -13096.359 293.9626 293.9626 68007.568 68007.568 858.84659 858.84659 6000 -12939.581 -12939.581 -13092.528 -13092.528 295.88494 295.88494 68185.791 68185.791 -1223.2284 -1223.2284 Loop time of 130.918 on 1 procs for 1000 steps with 4000 atoms Performance: 0.660 ns/day, 36.366 hours/ns, 7.638 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.87 | 129.87 | 129.87 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20702 | 0.20702 | 0.20702 | 0.0 | 0.16 Output | 0.00018292 | 0.00018292 | 0.00018292 | 0.0 | 0.00 Modify | 0.73777 | 0.73777 | 0.73777 | 0.0 | 0.56 Other | | 0.1041 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8254.00 ave 8254 max 8254 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: 944170.0 ave 944170 max 944170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944170 Ave neighs/atom = 236.04250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.727652598864, Press = 10.1653001907718 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12939.581 -12939.581 -13092.528 -13092.528 295.88494 295.88494 68185.791 68185.791 -1223.2284 -1223.2284 7000 -12945.15 -12945.15 -13096.381 -13096.381 292.56707 292.56707 68022.7 68022.7 663.23462 663.23462 Loop time of 128.363 on 1 procs for 1000 steps with 4000 atoms Performance: 0.673 ns/day, 35.657 hours/ns, 7.790 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.34 | 127.34 | 127.34 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20166 | 0.20166 | 0.20166 | 0.0 | 0.16 Output | 0.00018399 | 0.00018399 | 0.00018399 | 0.0 | 0.00 Modify | 0.72073 | 0.72073 | 0.72073 | 0.0 | 0.56 Other | | 0.1032 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8248.00 ave 8248 max 8248 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: 942038.0 ave 942038 max 942038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942038 Ave neighs/atom = 235.50950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.127224205316, Press = -5.5167421614359 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12945.15 -12945.15 -13096.381 -13096.381 292.56707 292.56707 68022.7 68022.7 663.23462 663.23462 8000 -12938.721 -12938.721 -13089.947 -13089.947 292.55696 292.55696 68142.27 68142.27 -433.1519 -433.1519 Loop time of 131.089 on 1 procs for 1000 steps with 4000 atoms Performance: 0.659 ns/day, 36.414 hours/ns, 7.628 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.06 | 130.06 | 130.06 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2027 | 0.2027 | 0.2027 | 0.0 | 0.15 Output | 0.00017927 | 0.00017927 | 0.00017927 | 0.0 | 0.00 Modify | 0.72706 | 0.72706 | 0.72706 | 0.0 | 0.55 Other | | 0.1025 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8233.00 ave 8233 max 8233 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: 944270.0 ave 944270 max 944270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944270 Ave neighs/atom = 236.06750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.133642904038, Press = -10.0101581813473 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12938.721 -12938.721 -13089.947 -13089.947 292.55696 292.55696 68142.27 68142.27 -433.1519 -433.1519 9000 -12945.807 -12945.807 -13098.631 -13098.631 295.64847 295.64847 68051.766 68051.766 42.556322 42.556322 Loop time of 131.827 on 1 procs for 1000 steps with 4000 atoms Performance: 0.655 ns/day, 36.619 hours/ns, 7.586 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.79 | 130.79 | 130.79 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20403 | 0.20403 | 0.20403 | 0.0 | 0.15 Output | 0.00017371 | 0.00017371 | 0.00017371 | 0.0 | 0.00 Modify | 0.73068 | 0.73068 | 0.73068 | 0.0 | 0.55 Other | | 0.1032 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8250.00 ave 8250 max 8250 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: 942530.0 ave 942530 max 942530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942530 Ave neighs/atom = 235.63250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.267367817313, Press = 3.14162568070067 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12945.807 -12945.807 -13098.631 -13098.631 295.64847 295.64847 68051.766 68051.766 42.556322 42.556322 10000 -12938.638 -12938.638 -13093.147 -13093.147 298.90879 298.90879 68100.997 68100.997 -61.590997 -61.590997 Loop time of 128.883 on 1 procs for 1000 steps with 4000 atoms Performance: 0.670 ns/day, 35.801 hours/ns, 7.759 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.85 | 127.85 | 127.85 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20326 | 0.20326 | 0.20326 | 0.0 | 0.16 Output | 0.000226 | 0.000226 | 0.000226 | 0.0 | 0.00 Modify | 0.72231 | 0.72231 | 0.72231 | 0.0 | 0.56 Other | | 0.103 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8254.00 ave 8254 max 8254 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: 943662.0 ave 943662 max 943662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943662 Ave neighs/atom = 235.91550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.993906540829, Press = -6.43944549005179 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12938.638 -12938.638 -13093.147 -13093.147 298.90879 298.90879 68100.997 68100.997 -61.590997 -61.590997 11000 -12944.978 -12944.978 -13095.896 -13095.896 291.96223 291.96223 68106.281 68106.281 -532.91952 -532.91952 Loop time of 126.108 on 1 procs for 1000 steps with 4000 atoms Performance: 0.685 ns/day, 35.030 hours/ns, 7.930 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 | 125.09 | 125.09 | 125.09 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2008 | 0.2008 | 0.2008 | 0.0 | 0.16 Output | 0.0001767 | 0.0001767 | 0.0001767 | 0.0 | 0.00 Modify | 0.71229 | 0.71229 | 0.71229 | 0.0 | 0.56 Other | | 0.102 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263.00 ave 8263 max 8263 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: 943102.0 ave 943102 max 943102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943102 Ave neighs/atom = 235.77550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.143115693518, Press = 2.14862957920733 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12944.978 -12944.978 -13095.896 -13095.896 291.96223 291.96223 68106.281 68106.281 -532.91952 -532.91952 12000 -12941.422 -12941.422 -13092.548 -13092.548 292.36296 292.36296 68069.45 68069.45 680.51375 680.51375 Loop time of 125.565 on 1 procs for 1000 steps with 4000 atoms Performance: 0.688 ns/day, 34.879 hours/ns, 7.964 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.56 | 124.56 | 124.56 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19889 | 0.19889 | 0.19889 | 0.0 | 0.16 Output | 0.00017859 | 0.00017859 | 0.00017859 | 0.0 | 0.00 Modify | 0.7012 | 0.7012 | 0.7012 | 0.0 | 0.56 Other | | 0.102 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8243.00 ave 8243 max 8243 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: 943094.0 ave 943094 max 943094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943094 Ave neighs/atom = 235.77350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.041486787367, Press = 4.85482334316117 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12941.422 -12941.422 -13092.548 -13092.548 292.36296 292.36296 68069.45 68069.45 680.51375 680.51375 13000 -12942.405 -12942.405 -13095.476 -13095.476 296.12498 296.12498 67999.79 67999.79 1261.3504 1261.3504 Loop time of 125.034 on 1 procs for 1000 steps with 4000 atoms Performance: 0.691 ns/day, 34.732 hours/ns, 7.998 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.03 | 124.03 | 124.03 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19825 | 0.19825 | 0.19825 | 0.0 | 0.16 Output | 0.00017255 | 0.00017255 | 0.00017255 | 0.0 | 0.00 Modify | 0.69966 | 0.69966 | 0.69966 | 0.0 | 0.56 Other | | 0.1028 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8244.00 ave 8244 max 8244 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: 943844.0 ave 943844 max 943844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943844 Ave neighs/atom = 235.96100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.106359969851, Press = -2.80038064135095 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12942.405 -12942.405 -13095.476 -13095.476 296.12498 296.12498 67999.79 67999.79 1261.3504 1261.3504 14000 -12951.025 -12951.025 -13097.885 -13097.885 284.11083 284.11083 68098.076 68098.076 -581.13834 -581.13834 Loop time of 129.599 on 1 procs for 1000 steps with 4000 atoms Performance: 0.667 ns/day, 36.000 hours/ns, 7.716 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.58 | 128.58 | 128.58 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20266 | 0.20266 | 0.20266 | 0.0 | 0.16 Output | 0.00017755 | 0.00017755 | 0.00017755 | 0.0 | 0.00 Modify | 0.71644 | 0.71644 | 0.71644 | 0.0 | 0.55 Other | | 0.1029 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8266.00 ave 8266 max 8266 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: 944686.0 ave 944686 max 944686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944686 Ave neighs/atom = 236.17150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88686815188, Press = -2.12413440108098 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12951.025 -12951.025 -13097.885 -13097.885 284.11083 284.11083 68098.076 68098.076 -581.13834 -581.13834 15000 -12941.082 -12941.082 -13093.3 -13093.3 294.47513 294.47513 68111.254 68111.254 -269.48881 -269.48881 Loop time of 127.39 on 1 procs for 1000 steps with 4000 atoms Performance: 0.678 ns/day, 35.386 hours/ns, 7.850 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.37 | 126.37 | 126.37 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20138 | 0.20138 | 0.20138 | 0.0 | 0.16 Output | 0.00017556 | 0.00017556 | 0.00017556 | 0.0 | 0.00 Modify | 0.71634 | 0.71634 | 0.71634 | 0.0 | 0.56 Other | | 0.1023 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8230.00 ave 8230 max 8230 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: 942954.0 ave 942954 max 942954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942954 Ave neighs/atom = 235.73850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.756628321072, Press = 1.07108365408935 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12941.082 -12941.082 -13093.3 -13093.3 294.47513 294.47513 68111.254 68111.254 -269.48881 -269.48881 16000 -12948.689 -12948.689 -13095.825 -13095.825 284.64498 284.64498 68023.796 68023.796 662.80153 662.80153 Loop time of 129.586 on 1 procs for 1000 steps with 4000 atoms Performance: 0.667 ns/day, 35.996 hours/ns, 7.717 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.55 | 128.55 | 128.55 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2029 | 0.2029 | 0.2029 | 0.0 | 0.16 Output | 0.00016853 | 0.00016853 | 0.00016853 | 0.0 | 0.00 Modify | 0.73217 | 0.73217 | 0.73217 | 0.0 | 0.57 Other | | 0.1038 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8241.00 ave 8241 max 8241 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: 943194.0 ave 943194 max 943194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943194 Ave neighs/atom = 235.79850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.706806495314, Press = -0.857907439289232 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12948.689 -12948.689 -13095.825 -13095.825 284.64498 284.64498 68023.796 68023.796 662.80153 662.80153 17000 -12942.355 -12942.355 -13093.598 -13093.598 292.59111 292.59111 68065.897 68065.897 456.31759 456.31759 Loop time of 129.416 on 1 procs for 1000 steps with 4000 atoms Performance: 0.668 ns/day, 35.949 hours/ns, 7.727 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.39 | 128.39 | 128.39 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20349 | 0.20349 | 0.20349 | 0.0 | 0.16 Output | 0.00022091 | 0.00022091 | 0.00022091 | 0.0 | 0.00 Modify | 0.71887 | 0.71887 | 0.71887 | 0.0 | 0.56 Other | | 0.1027 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8260.00 ave 8260 max 8260 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: 944034.0 ave 944034 max 944034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944034 Ave neighs/atom = 236.00850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.574691169734, Press = -2.0246872979381 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12942.355 -12942.355 -13093.598 -13093.598 292.59111 292.59111 68065.897 68065.897 456.31759 456.31759 18000 -12940.75 -12940.75 -13091.758 -13091.758 292.13525 292.13525 68191.528 68191.528 -1298.815 -1298.815 Loop time of 128.114 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.587 hours/ns, 7.806 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.1 | 127.1 | 127.1 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20131 | 0.20131 | 0.20131 | 0.0 | 0.16 Output | 0.00018226 | 0.00018226 | 0.00018226 | 0.0 | 0.00 Modify | 0.71193 | 0.71193 | 0.71193 | 0.0 | 0.56 Other | | 0.1027 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8262.00 ave 8262 max 8262 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: 943846.0 ave 943846 max 943846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943846 Ave neighs/atom = 235.96150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.708183956037, Press = -0.423329000243953 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12940.75 -12940.75 -13091.758 -13091.758 292.13525 292.13525 68191.528 68191.528 -1298.815 -1298.815 19000 -12947.763 -12947.763 -13096.032 -13096.032 286.83735 286.83735 68029.532 68029.532 544.27611 544.27611 Loop time of 132.34 on 1 procs for 1000 steps with 4000 atoms Performance: 0.653 ns/day, 36.761 hours/ns, 7.556 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.3 | 131.3 | 131.3 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20508 | 0.20508 | 0.20508 | 0.0 | 0.15 Output | 0.00017753 | 0.00017753 | 0.00017753 | 0.0 | 0.00 Modify | 0.72724 | 0.72724 | 0.72724 | 0.0 | 0.55 Other | | 0.104 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8240.00 ave 8240 max 8240 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: 941868.0 ave 941868 max 941868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941868 Ave neighs/atom = 235.46700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.629787775104, Press = 0.293316388728486 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12947.763 -12947.763 -13096.032 -13096.032 286.83735 286.83735 68029.532 68029.532 544.27611 544.27611 20000 -12939.084 -12939.084 -13090.437 -13090.437 292.80408 292.80408 68134.559 68134.559 -229.14036 -229.14036 Loop time of 132.73 on 1 procs for 1000 steps with 4000 atoms Performance: 0.651 ns/day, 36.869 hours/ns, 7.534 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.69 | 131.69 | 131.69 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20773 | 0.20773 | 0.20773 | 0.0 | 0.16 Output | 0.00018614 | 0.00018614 | 0.00018614 | 0.0 | 0.00 Modify | 0.72853 | 0.72853 | 0.72853 | 0.0 | 0.55 Other | | 0.1037 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8262.00 ave 8262 max 8262 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: 944184.0 ave 944184 max 944184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944184 Ave neighs/atom = 236.04600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.604106198277, Press = -0.275091733114489 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12939.084 -12939.084 -13090.437 -13090.437 292.80408 292.80408 68134.559 68134.559 -229.14036 -229.14036 21000 -12945.226 -12945.226 -13097.146 -13097.146 293.8979 293.8979 68082.742 68082.742 -314.78627 -314.78627 Loop time of 125.784 on 1 procs for 1000 steps with 4000 atoms Performance: 0.687 ns/day, 34.940 hours/ns, 7.950 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.78 | 124.78 | 124.78 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20147 | 0.20147 | 0.20147 | 0.0 | 0.16 Output | 0.00017832 | 0.00017832 | 0.00017832 | 0.0 | 0.00 Modify | 0.70553 | 0.70553 | 0.70553 | 0.0 | 0.56 Other | | 0.1018 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8257.00 ave 8257 max 8257 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: 942562.0 ave 942562 max 942562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942562 Ave neighs/atom = 235.64050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.581771494194, Press = -0.0161067968520522 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12945.226 -12945.226 -13097.146 -13097.146 293.8979 293.8979 68082.742 68082.742 -314.78627 -314.78627 22000 -12940.252 -12940.252 -13093.644 -13093.644 296.74695 296.74695 68156.551 68156.551 -885.67488 -885.67488 Loop time of 127.816 on 1 procs for 1000 steps with 4000 atoms Performance: 0.676 ns/day, 35.504 hours/ns, 7.824 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.79 | 126.79 | 126.79 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20249 | 0.20249 | 0.20249 | 0.0 | 0.16 Output | 0.00022568 | 0.00022568 | 0.00022568 | 0.0 | 0.00 Modify | 0.71933 | 0.71933 | 0.71933 | 0.0 | 0.56 Other | | 0.1034 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8254.00 ave 8254 max 8254 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: 943220.0 ave 943220 max 943220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943220 Ave neighs/atom = 235.80500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.570079345649, Press = 0.692168845034956 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12940.252 -12940.252 -13093.644 -13093.644 296.74695 296.74695 68156.551 68156.551 -885.67488 -885.67488 23000 -12944.339 -12944.339 -13095.212 -13095.212 291.8729 291.8729 68053.262 68053.262 333.67315 333.67315 Loop time of 128.54 on 1 procs for 1000 steps with 4000 atoms Performance: 0.672 ns/day, 35.706 hours/ns, 7.780 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.52 | 127.52 | 127.52 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20175 | 0.20175 | 0.20175 | 0.0 | 0.16 Output | 0.000176 | 0.000176 | 0.000176 | 0.0 | 0.00 Modify | 0.71793 | 0.71793 | 0.71793 | 0.0 | 0.56 Other | | 0.1023 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8238.00 ave 8238 max 8238 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: 942354.0 ave 942354 max 942354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942354 Ave neighs/atom = 235.58850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.554489868159, Press = 0.628989244284908 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12944.339 -12944.339 -13095.212 -13095.212 291.8729 291.8729 68053.262 68053.262 333.67315 333.67315 24000 -12941.61 -12941.61 -13094.068 -13094.068 294.93923 294.93923 68152.014 68152.014 -925.09564 -925.09564 Loop time of 132.031 on 1 procs for 1000 steps with 4000 atoms Performance: 0.654 ns/day, 36.675 hours/ns, 7.574 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.99 | 130.99 | 130.99 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20554 | 0.20554 | 0.20554 | 0.0 | 0.16 Output | 0.00018174 | 0.00018174 | 0.00018174 | 0.0 | 0.00 Modify | 0.73514 | 0.73514 | 0.73514 | 0.0 | 0.56 Other | | 0.1039 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8239.00 ave 8239 max 8239 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: 943998.0 ave 943998 max 943998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943998 Ave neighs/atom = 235.99950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.557975985039, Press = -2.00642692927571 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12941.61 -12941.61 -13094.068 -13094.068 294.93923 294.93923 68152.014 68152.014 -925.09564 -925.09564 25000 -12943.525 -12943.525 -13093.586 -13093.586 290.30245 290.30245 68110.193 68110.193 -197.68013 -197.68013 Loop time of 129.867 on 1 procs for 1000 steps with 4000 atoms Performance: 0.665 ns/day, 36.074 hours/ns, 7.700 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.85 | 128.85 | 128.85 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20088 | 0.20088 | 0.20088 | 0.0 | 0.15 Output | 0.00019482 | 0.00019482 | 0.00019482 | 0.0 | 0.00 Modify | 0.71707 | 0.71707 | 0.71707 | 0.0 | 0.55 Other | | 0.1028 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8242.00 ave 8242 max 8242 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: 942556.0 ave 942556 max 942556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942556 Ave neighs/atom = 235.63900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.583705777916, Press = 2.32261575121449 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12943.525 -12943.525 -13093.586 -13093.586 290.30245 290.30245 68110.193 68110.193 -197.68013 -197.68013 26000 -12940.027 -12940.027 -13092.292 -13092.292 294.56778 294.56778 68061.295 68061.295 725.92936 725.92936 Loop time of 128.754 on 1 procs for 1000 steps with 4000 atoms Performance: 0.671 ns/day, 35.765 hours/ns, 7.767 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.72 | 127.72 | 127.72 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20237 | 0.20237 | 0.20237 | 0.0 | 0.16 Output | 0.00022727 | 0.00022727 | 0.00022727 | 0.0 | 0.00 Modify | 0.72347 | 0.72347 | 0.72347 | 0.0 | 0.56 Other | | 0.1031 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8235.00 ave 8235 max 8235 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: 942748.0 ave 942748 max 942748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942748 Ave neighs/atom = 235.68700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.607767337853, Press = -0.822502186395762 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12940.027 -12940.027 -13092.292 -13092.292 294.56778 294.56778 68061.295 68061.295 725.92936 725.92936 27000 -12942.092 -12942.092 -13092.84 -13092.84 291.63333 291.63333 68118.031 68118.031 -229.15286 -229.15286 Loop time of 131.342 on 1 procs for 1000 steps with 4000 atoms Performance: 0.658 ns/day, 36.484 hours/ns, 7.614 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 | 130.3 | 130.3 | 130.3 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20307 | 0.20307 | 0.20307 | 0.0 | 0.15 Output | 0.00017847 | 0.00017847 | 0.00017847 | 0.0 | 0.00 Modify | 0.73029 | 0.73029 | 0.73029 | 0.0 | 0.56 Other | | 0.1041 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8274.00 ave 8274 max 8274 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: 943712.0 ave 943712 max 943712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943712 Ave neighs/atom = 235.92800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.651094917563, Press = -0.403824015477798 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12942.092 -12942.092 -13092.84 -13092.84 291.63333 291.63333 68118.031 68118.031 -229.15286 -229.15286 28000 -12950.374 -12950.374 -13097.556 -13097.556 284.73382 284.73382 67999.419 67999.419 987.70392 987.70392 Loop time of 126.796 on 1 procs for 1000 steps with 4000 atoms Performance: 0.681 ns/day, 35.221 hours/ns, 7.887 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 | 125.78 | 125.78 | 125.78 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19974 | 0.19974 | 0.19974 | 0.0 | 0.16 Output | 0.00022652 | 0.00022652 | 0.00022652 | 0.0 | 0.00 Modify | 0.70879 | 0.70879 | 0.70879 | 0.0 | 0.56 Other | | 0.1021 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8257.00 ave 8257 max 8257 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: 942990.0 ave 942990 max 942990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942990 Ave neighs/atom = 235.74750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.650530227524, Press = -0.51774127480989 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12950.374 -12950.374 -13097.556 -13097.556 284.73382 284.73382 67999.419 67999.419 987.70392 987.70392 29000 -12941.377 -12941.377 -13093.565 -13093.565 294.41649 294.41649 68132.306 68132.306 -468.35826 -468.35826 Loop time of 121.259 on 1 procs for 1000 steps with 4000 atoms Performance: 0.713 ns/day, 33.683 hours/ns, 8.247 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.27 | 120.27 | 120.27 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19626 | 0.19626 | 0.19626 | 0.0 | 0.16 Output | 0.00023284 | 0.00023284 | 0.00023284 | 0.0 | 0.00 Modify | 0.69468 | 0.69468 | 0.69468 | 0.0 | 0.57 Other | | 0.1023 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8256.00 ave 8256 max 8256 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: 944604.0 ave 944604 max 944604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944604 Ave neighs/atom = 236.15100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.573850916643, Press = -1.72032021484431 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12941.377 -12941.377 -13093.565 -13093.565 294.41649 294.41649 68132.306 68132.306 -468.35826 -468.35826 30000 -12944.612 -12944.612 -13096.66 -13096.66 294.14726 294.14726 68160.688 68160.688 -1407.6564 -1407.6564 Loop time of 123.966 on 1 procs for 1000 steps with 4000 atoms Performance: 0.697 ns/day, 34.435 hours/ns, 8.067 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.96 | 122.96 | 122.96 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2003 | 0.2003 | 0.2003 | 0.0 | 0.16 Output | 0.00048524 | 0.00048524 | 0.00048524 | 0.0 | 0.00 Modify | 0.7017 | 0.7017 | 0.7017 | 0.0 | 0.57 Other | | 0.1018 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8235.00 ave 8235 max 8235 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: 942508.0 ave 942508 max 942508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942508 Ave neighs/atom = 235.62700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.564719154924, Press = 1.05736056400166 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12944.612 -12944.612 -13096.66 -13096.66 294.14726 294.14726 68160.688 68160.688 -1407.6564 -1407.6564 31000 -12938.88 -12938.88 -13091.327 -13091.327 294.91935 294.91935 68079.48 68079.48 554.37514 554.37514 Loop time of 124.168 on 1 procs for 1000 steps with 4000 atoms Performance: 0.696 ns/day, 34.491 hours/ns, 8.054 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.17 | 123.17 | 123.17 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19839 | 0.19839 | 0.19839 | 0.0 | 0.16 Output | 0.00017794 | 0.00017794 | 0.00017794 | 0.0 | 0.00 Modify | 0.70003 | 0.70003 | 0.70003 | 0.0 | 0.56 Other | | 0.1024 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8247.00 ave 8247 max 8247 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: 942284.0 ave 942284 max 942284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942284 Ave neighs/atom = 235.57100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.548639903248, Press = -0.0214181124476779 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12938.88 -12938.88 -13091.327 -13091.327 294.91935 294.91935 68079.48 68079.48 554.37514 554.37514 32000 -12945.316 -12945.316 -13094.924 -13094.924 289.42767 289.42767 68084.345 68084.345 -110.31235 -110.31235 Loop time of 128.261 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.628 hours/ns, 7.797 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.23 | 127.23 | 127.23 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20357 | 0.20357 | 0.20357 | 0.0 | 0.16 Output | 0.00022144 | 0.00022144 | 0.00022144 | 0.0 | 0.00 Modify | 0.72239 | 0.72239 | 0.72239 | 0.0 | 0.56 Other | | 0.1033 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8236.00 ave 8236 max 8236 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: 943530.0 ave 943530 max 943530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943530 Ave neighs/atom = 235.88250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.570194488267, Press = -0.304351545716138 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -12945.316 -12945.316 -13094.924 -13094.924 289.42767 289.42767 68084.345 68084.345 -110.31235 -110.31235 33000 -12936.951 -12936.951 -13090.464 -13090.464 296.98303 296.98303 68052.01 68052.01 1029.0731 1029.0731 Loop time of 126.304 on 1 procs for 1000 steps with 4000 atoms Performance: 0.684 ns/day, 35.084 hours/ns, 7.917 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 | 125.29 | 125.29 | 125.29 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20122 | 0.20122 | 0.20122 | 0.0 | 0.16 Output | 0.00018125 | 0.00018125 | 0.00018125 | 0.0 | 0.00 Modify | 0.71073 | 0.71073 | 0.71073 | 0.0 | 0.56 Other | | 0.1023 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8246.00 ave 8246 max 8246 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: 943444.0 ave 943444 max 943444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943444 Ave neighs/atom = 235.86100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.634556655757, Press = 0.950793042306965 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12936.951 -12936.951 -13090.464 -13090.464 296.98303 296.98303 68052.01 68052.01 1029.0731 1029.0731 34000 -12942.279 -12942.279 -13095.297 -13095.297 296.02253 296.02253 68050.597 68050.597 525.35509 525.35509 Loop time of 125.506 on 1 procs for 1000 steps with 4000 atoms Performance: 0.688 ns/day, 34.863 hours/ns, 7.968 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.5 | 124.5 | 124.5 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20103 | 0.20103 | 0.20103 | 0.0 | 0.16 Output | 0.00022682 | 0.00022682 | 0.00022682 | 0.0 | 0.00 Modify | 0.7028 | 0.7028 | 0.7028 | 0.0 | 0.56 Other | | 0.1034 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8272.00 ave 8272 max 8272 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: 943964.0 ave 943964 max 943964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943964 Ave neighs/atom = 235.99100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.671590571258, Press = -1.17511033313091 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12942.279 -12942.279 -13095.297 -13095.297 296.02253 296.02253 68050.597 68050.597 525.35509 525.35509 35000 -12939.236 -12939.236 -13088.609 -13088.609 288.971 288.971 68143.002 68143.002 -92.470742 -92.470742 Loop time of 125.675 on 1 procs for 1000 steps with 4000 atoms Performance: 0.687 ns/day, 34.910 hours/ns, 7.957 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.67 | 124.67 | 124.67 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19899 | 0.19899 | 0.19899 | 0.0 | 0.16 Output | 0.00018569 | 0.00018569 | 0.00018569 | 0.0 | 0.00 Modify | 0.69979 | 0.69979 | 0.69979 | 0.0 | 0.56 Other | | 0.1016 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8256.00 ave 8256 max 8256 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: 943554.0 ave 943554 max 943554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943554 Ave neighs/atom = 235.88850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.746914110701, Press = 0.67385824277849 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12939.236 -12939.236 -13088.609 -13088.609 288.971 288.971 68143.002 68143.002 -92.470742 -92.470742 36000 -12941.988 -12941.988 -13095.333 -13095.333 296.65562 296.65562 68053.703 68053.703 174.03326 174.03326 Loop time of 128.942 on 1 procs for 1000 steps with 4000 atoms Performance: 0.670 ns/day, 35.817 hours/ns, 7.755 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.91 | 127.91 | 127.91 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20383 | 0.20383 | 0.20383 | 0.0 | 0.16 Output | 0.00023834 | 0.00023834 | 0.00023834 | 0.0 | 0.00 Modify | 0.72689 | 0.72689 | 0.72689 | 0.0 | 0.56 Other | | 0.1039 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8223.00 ave 8223 max 8223 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: 942998.0 ave 942998 max 942998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942998 Ave neighs/atom = 235.74950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.760844527264, Press = -0.281879199726735 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12941.988 -12941.988 -13095.333 -13095.333 296.65562 296.65562 68053.703 68053.703 174.03326 174.03326 37000 -12941.304 -12941.304 -13093.303 -13093.303 294.05275 294.05275 68103.614 68103.614 -189.32834 -189.32834 Loop time of 125.365 on 1 procs for 1000 steps with 4000 atoms Performance: 0.689 ns/day, 34.824 hours/ns, 7.977 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.35 | 124.35 | 124.35 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19989 | 0.19989 | 0.19989 | 0.0 | 0.16 Output | 0.00017512 | 0.00017512 | 0.00017512 | 0.0 | 0.00 Modify | 0.70981 | 0.70981 | 0.70981 | 0.0 | 0.57 Other | | 0.1028 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8244.00 ave 8244 max 8244 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: 943726.0 ave 943726 max 943726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943726 Ave neighs/atom = 235.93150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.760010908961, Press = 0.0915579276624827 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12941.304 -12941.304 -13093.303 -13093.303 294.05275 294.05275 68103.614 68103.614 -189.32834 -189.32834 38000 -12944.716 -12944.716 -13093.193 -13093.193 287.23802 287.23802 68081.312 68081.312 160.02821 160.02821 Loop time of 125.711 on 1 procs for 1000 steps with 4000 atoms Performance: 0.687 ns/day, 34.920 hours/ns, 7.955 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.7 | 124.7 | 124.7 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20019 | 0.20019 | 0.20019 | 0.0 | 0.16 Output | 0.00018137 | 0.00018137 | 0.00018137 | 0.0 | 0.00 Modify | 0.70792 | 0.70792 | 0.70792 | 0.0 | 0.56 Other | | 0.1031 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8285.00 ave 8285 max 8285 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: 942962.0 ave 942962 max 942962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942962 Ave neighs/atom = 235.74050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.7762554478, Press = 0.249325447208199 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -12944.716 -12944.716 -13093.193 -13093.193 287.23802 287.23802 68081.312 68081.312 160.02821 160.02821 39000 -12939.901 -12939.901 -13092.801 -13092.801 295.79492 295.79492 68084.512 68084.512 348.91619 348.91619 Loop time of 124.592 on 1 procs for 1000 steps with 4000 atoms Performance: 0.693 ns/day, 34.609 hours/ns, 8.026 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.58 | 123.58 | 123.58 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19987 | 0.19987 | 0.19987 | 0.0 | 0.16 Output | 0.00017748 | 0.00017748 | 0.00017748 | 0.0 | 0.00 Modify | 0.70576 | 0.70576 | 0.70576 | 0.0 | 0.57 Other | | 0.1027 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8240.00 ave 8240 max 8240 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: 943492.0 ave 943492 max 943492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943492 Ave neighs/atom = 235.87300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.815493703955, Press = -1.07724341816346 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -12939.901 -12939.901 -13092.801 -13092.801 295.79492 295.79492 68084.512 68084.512 348.91619 348.91619 40000 -12942.162 -12942.162 -13092.179 -13092.179 290.21708 290.21708 68145.818 68145.818 -803.40217 -803.40217 Loop time of 125.197 on 1 procs for 1000 steps with 4000 atoms Performance: 0.690 ns/day, 34.777 hours/ns, 7.987 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.19 | 124.19 | 124.19 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19883 | 0.19883 | 0.19883 | 0.0 | 0.16 Output | 0.0001786 | 0.0001786 | 0.0001786 | 0.0 | 0.00 Modify | 0.70124 | 0.70124 | 0.70124 | 0.0 | 0.56 Other | | 0.102 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8229.00 ave 8229 max 8229 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: 943366.0 ave 943366 max 943366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943366 Ave neighs/atom = 235.84150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.826479419414, Press = 0.127254841644261 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -12942.162 -12942.162 -13092.179 -13092.179 290.21708 290.21708 68145.818 68145.818 -803.40217 -803.40217 41000 -12934.068 -12934.068 -13091.933 -13091.933 305.39915 305.39915 67983.729 67983.729 1850.0237 1850.0237 Loop time of 121.94 on 1 procs for 1000 steps with 4000 atoms Performance: 0.709 ns/day, 33.872 hours/ns, 8.201 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 -------------------------------------------ir | 119.35 | 119.35 | 119.35 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19915 | 0.19915 | 0.19915 | 0.0 | 0.17 Output | 0.00017389 | 0.00017389 | 0.00017389 | 0.0 | 0.00 Modify | 0.69332 | 0.69332 | 0.69332 | 0.0 | 0.58 Other | | 0.1032 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8247.00 ave 8247 max 8247 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: 946130.0 ave 946130 max 946130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946130 Ave neighs/atom = 236.53250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.734727320423, Press = -0.164793213450225 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -12981.865 -12981.865 -13112.974 -13112.974 253.639 253.639 67911.611 67911.611 -48.569313 -48.569313 42000 -12985.54 -12985.54 -13116.267 -13116.267 252.89995 252.89995 67899.268 67899.268 -241.66152 -241.66152 Loop time of 121.374 on 1 procs for 1000 steps with 4000 atoms Performance: 0.712 ns/day, 33.715 hours/ns, 8.239 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 | 120.37 | 120.37 | 120.37 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19805 | 0.19805 | 0.19805 | 0.0 | 0.16 Output | 0.0002275 | 0.0002275 | 0.0002275 | 0.0 | 0.00 Modify | 0.69851 | 0.69851 | 0.69851 | 0.0 | 0.58 Other | | 0.1034 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8237.00 ave 8237 max 8237 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: 945776.0 ave 945776 max 945776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945776 Ave neighs/atom = 236.44400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.761960373954, Press = -0.225645439995086 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -12985.54 -12985.54 -13116.267 -13116.267 252.89995 252.89995 67899.268 67899.268 -241.66152 -241.66152 43000 -12981.647 -12981.647 -13112.151 -13112.151 252.46845 252.46845 67920.409 67920.409 -157.69816 -157.69816 Loop time of 122.219 on 1 procs for 1000 steps with 4000 atoms Performance: 0.707 ns/day, 33.950 hours/ns, 8.182 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.22 | 121.22 | 121.22 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19841 | 0.19841 | 0.19841 | 0.0 | 0.16 Output | 0.0001784 | 0.0001784 | 0.0001784 | 0.0 | 0.00 Modify | 0.69814 | 0.69814 | 0.69814 | 0.0 | 0.57 Other | | 0.1029 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8236.00 ave 8236 max 8236 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: 945810.0 ave 945810 max 945810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945810 Ave neighs/atom = 236.45250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.818553129867, Press = 0.52437664565535 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -12981.647 -12981.647 -13112.151 -13112.151 252.46845 252.46845 67920.409 67920.409 -157.69816 -157.69816 44000 -12982.392 -12982.392 -13113.5 -13113.5 253.63749 253.63749 67909.313 67909.313 -118.66564 -118.66564 Loop time of 120.087 on 1 procs for 1000 steps with 4000 atoms Performance: 0.719 ns/day, 33.357 hours/ns, 8.327 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.1 | 119.1 | 119.1 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19405 | 0.19405 | 0.19405 | 0.0 | 0.16 Output | 0.00017686 | 0.00017686 | 0.00017686 | 0.0 | 0.00 Modify | 0.69518 | 0.69518 | 0.69518 | 0.0 | 0.58 Other | | 0.1024 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8249.00 ave 8249 max 8249 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: 945454.0 ave 945454 max 945454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945454 Ave neighs/atom = 236.36350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.845917917976, Press = 1.22226226284755 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -12982.392 -12982.392 -13113.5 -13113.5 253.63749 253.63749 67909.313 67909.313 -118.66564 -118.66564 45000 -12986.897 -12986.897 -13116.284 -13116.284 250.30816 250.30816 67859.834 67859.834 219.6335 219.6335 Loop time of 117.727 on 1 procs for 1000 steps with 4000 atoms Performance: 0.734 ns/day, 32.702 hours/ns, 8.494 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.75 | 116.75 | 116.75 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19036 | 0.19036 | 0.19036 | 0.0 | 0.16 Output | 0.00017845 | 0.00017845 | 0.00017845 | 0.0 | 0.00 Modify | 0.68035 | 0.68035 | 0.68035 | 0.0 | 0.58 Other | | 0.1014 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8233.00 ave 8233 max 8233 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: 945968.0 ave 945968 max 945968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945968 Ave neighs/atom = 236.49200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.868131500956, Press = 1.25292883472069 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -12986.897 -12986.897 -13116.284 -13116.284 250.30816 250.30816 67859.834 67859.834 219.6335 219.6335 46000 -12981.234 -12981.234 -13112.93 -13112.93 254.77558 254.77558 67929.672 67929.672 -398.00015 -398.00015 Loop time of 120.436 on 1 procs for 1000 steps with 4000 atoms Performance: 0.717 ns/day, 33.454 hours/ns, 8.303 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 | 119.45 | 119.45 | 119.45 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19367 | 0.19367 | 0.19367 | 0.0 | 0.16 Output | 0.00034122 | 0.00034122 | 0.00034122 | 0.0 | 0.00 Modify | 0.69255 | 0.69255 | 0.69255 | 0.0 | 0.58 Other | | 0.1018 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8249.00 ave 8249 max 8249 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: 946530.0 ave 946530 max 946530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946530 Ave neighs/atom = 236.63250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.852403841, Press = 1.11350203085749 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -12981.234 -12981.234 -13112.93 -13112.93 254.77558 254.77558 67929.672 67929.672 -398.00015 -398.00015 47000 -12986.007 -12986.007 -13116.944 -13116.944 253.30673 253.30673 67920.246 67920.246 -719.16299 -719.16299 Loop time of 117.143 on 1 procs for 1000 steps with 4000 atoms Performance: 0.738 ns/day, 32.540 hours/ns, 8.537 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.17 | 116.17 | 116.17 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19184 | 0.19184 | 0.19184 | 0.0 | 0.16 Output | 0.00017957 | 0.00017957 | 0.00017957 | 0.0 | 0.00 Modify | 0.68358 | 0.68358 | 0.68358 | 0.0 | 0.58 Other | | 0.102 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8217.00 ave 8217 max 8217 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: 945228.0 ave 945228 max 945228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945228 Ave neighs/atom = 236.30700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.867477689837, Press = 0.797445476902969 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -12986.007 -12986.007 -13116.944 -13116.944 253.30673 253.30673 67920.246 67920.246 -719.16299 -719.16299 48000 -12982.893 -12982.893 -13114.411 -13114.411 254.43043 254.43043 67909.007 67909.007 -241.30858 -241.30858 Loop time of 117.424 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.618 hours/ns, 8.516 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.45 | 116.45 | 116.45 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19124 | 0.19124 | 0.19124 | 0.0 | 0.16 Output | 0.00017717 | 0.00017717 | 0.00017717 | 0.0 | 0.00 Modify | 0.67971 | 0.67971 | 0.67971 | 0.0 | 0.58 Other | | 0.1023 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8240.00 ave 8240 max 8240 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: 945662.0 ave 945662 max 945662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945662 Ave neighs/atom = 236.41550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.87893553284, Press = 1.52430758874249 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -12982.893 -12982.893 -13114.411 -13114.411 254.43043 254.43043 67909.007 67909.007 -241.30858 -241.30858 49000 -12985 -12985 -13115.727 -13115.727 252.90102 252.90102 67818.309 67818.309 1013.0585 1013.0585 Loop time of 119.449 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.180 hours/ns, 8.372 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 | 118.47 | 118.47 | 118.47 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19254 | 0.19254 | 0.19254 | 0.0 | 0.16 Output | 0.00018389 | 0.00018389 | 0.00018389 | 0.0 | 0.00 Modify | 0.68918 | 0.68918 | 0.68918 | 0.0 | 0.58 Other | | 0.102 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8251.00 ave 8251 max 8251 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: 945920.0 ave 945920 max 945920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945920 Ave neighs/atom = 236.48000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.89143397484, Press = 1.21559290877461 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -12985 -12985 -13115.727 -13115.727 252.90102 252.90102 67818.309 67818.309 1013.0585 1013.0585 50000 -12988.2 -12988.2 -13119.573 -13119.573 254.14943 254.14943 67882.894 67882.894 -340.53233 -340.53233 Loop time of 119.575 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.215 hours/ns, 8.363 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.59 | 118.59 | 118.59 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19204 | 0.19204 | 0.19204 | 0.0 | 0.16 Output | 0.00017496 | 0.00017496 | 0.00017496 | 0.0 | 0.00 Modify | 0.68924 | 0.68924 | 0.68924 | 0.0 | 0.58 Other | | 0.1034 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8246.00 ave 8246 max 8246 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: 946850.0 ave 946850 max 946850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946850 Ave neighs/atom = 236.71250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.882235521047, Press = 0.741728827123951 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -12988.2 -12988.2 -13119.573 -13119.573 254.14943 254.14943 67882.894 67882.894 -340.53233 -340.53233 51000 -12982.701 -12982.701 -13112.903 -13112.903 251.88352 251.88352 67929.519 67929.519 -278.06954 -278.06954 Loop time of 119.046 on 1 procs for 1000 steps with 4000 atoms Performance: 0.726 ns/day, 33.068 hours/ns, 8.400 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 | 118.06 | 118.06 | 118.06 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1908 | 0.1908 | 0.1908 | 0.0 | 0.16 Output | 0.00035528 | 0.00035528 | 0.00035528 | 0.0 | 0.00 Modify | 0.68947 | 0.68947 | 0.68947 | 0.0 | 0.58 Other | | 0.1018 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8239.00 ave 8239 max 8239 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: 946136.0 ave 946136 max 946136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946136 Ave neighs/atom = 236.53400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.862909078732, Press = 0.802110773975739 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -12982.701 -12982.701 -13112.903 -13112.903 251.88352 251.88352 67929.519 67929.519 -278.06954 -278.06954 52000 -12987.901 -12987.901 -13116.988 -13116.988 249.72753 249.72753 67880.003 67880.003 -176.40322 -176.40322 Loop time of 116.316 on 1 procs for 1000 steps with 4000 atoms Performance: 0.743 ns/day, 32.310 hours/ns, 8.597 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 | 115.34 | 115.34 | 115.34 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.189 | 0.189 | 0.189 | 0.0 | 0.16 Output | 0.00017956 | 0.00017956 | 0.00017956 | 0.0 | 0.00 Modify | 0.68105 | 0.68105 | 0.68105 | 0.0 | 0.59 Other | | 0.1022 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8229.00 ave 8229 max 8229 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: 945440.0 ave 945440 max 945440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945440 Ave neighs/atom = 236.36000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.836092922347, Press = 0.884341229206407 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -12987.901 -12987.901 -13116.988 -13116.988 249.72753 249.72753 67880.003 67880.003 -176.40322 -176.40322 53000 -12982.793 -12982.793 -13114.385 -13114.385 254.57217 254.57217 67862.96 67862.96 343.82346 343.82346 Loop time of 116.708 on 1 procs for 1000 steps with 4000 atoms Performance: 0.740 ns/day, 32.419 hours/ns, 8.568 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 | 115.74 | 115.74 | 115.74 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19003 | 0.19003 | 0.19003 | 0.0 | 0.16 Output | 0.00017646 | 0.00017646 | 0.00017646 | 0.0 | 0.00 Modify | 0.67685 | 0.67685 | 0.67685 | 0.0 | 0.58 Other | | 0.1019 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8239.00 ave 8239 max 8239 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: 946320.0 ave 946320 max 946320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946320 Ave neighs/atom = 236.58000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.83169853452, Press = 1.40388696157388 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -12982.793 -12982.793 -13114.385 -13114.385 254.57217 254.57217 67862.96 67862.96 343.82346 343.82346 54000 -12980.998 -12980.998 -13113.418 -13113.418 256.17522 256.17522 67836.464 67836.464 1068.3426 1068.3426 Loop time of 116.617 on 1 procs for 1000 steps with 4000 atoms Performance: 0.741 ns/day, 32.394 hours/ns, 8.575 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 | 115.64 | 115.64 | 115.64 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19095 | 0.19095 | 0.19095 | 0.0 | 0.16 Output | 0.00017585 | 0.00017585 | 0.00017585 | 0.0 | 0.00 Modify | 0.67918 | 0.67918 | 0.67918 | 0.0 | 0.58 Other | | 0.1026 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8242.00 ave 8242 max 8242 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: 946204.0 ave 946204 max 946204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946204 Ave neighs/atom = 236.55100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.849940459027, Press = 0.879385161922387 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -12980.998 -12980.998 -13113.418 -13113.418 256.17522 256.17522 67836.464 67836.464 1068.3426 1068.3426 55000 -12986.684 -12986.684 -13115.1 -13115.1 248.42955 248.42955 67839.287 67839.287 748.51093 748.51093 Loop time of 118.347 on 1 procs for 1000 steps with 4000 atoms Performance: 0.730 ns/day, 32.874 hours/ns, 8.450 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.37 | 117.37 | 117.37 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19159 | 0.19159 | 0.19159 | 0.0 | 0.16 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.68432 | 0.68432 | 0.68432 | 0.0 | 0.58 Other | | 0.102 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8252.00 ave 8252 max 8252 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: 946716.0 ave 946716 max 946716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946716 Ave neighs/atom = 236.67900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.849629267825, Press = 0.559672467961781 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -12986.684 -12986.684 -13115.1 -13115.1 248.42955 248.42955 67839.287 67839.287 748.51093 748.51093 56000 -12982.843 -12982.843 -13113.994 -13113.994 253.71994 253.71994 67877.13 67877.13 195.39601 195.39601 Loop time of 117.409 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.613 hours/ns, 8.517 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.44 | 116.44 | 116.44 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1922 | 0.1922 | 0.1922 | 0.0 | 0.16 Output | 0.00017904 | 0.00017904 | 0.00017904 | 0.0 | 0.00 Modify | 0.6776 | 0.6776 | 0.6776 | 0.0 | 0.58 Other | | 0.1015 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8271.00 ave 8271 max 8271 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: 946702.0 ave 946702 max 946702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946702 Ave neighs/atom = 236.67550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.841551040518, Press = 0.607757721493519 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -12982.843 -12982.843 -13113.994 -13113.994 253.71994 253.71994 67877.13 67877.13 195.39601 195.39601 57000 -12986.236 -12986.236 -13117.199 -13117.199 253.35601 253.35601 67909.529 67909.529 -569.45784 -569.45784 Loop time of 117.102 on 1 procs for 1000 steps with 4000 atoms Performance: 0.738 ns/day, 32.528 hours/ns, 8.540 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.13 | 116.13 | 116.13 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19005 | 0.19005 | 0.19005 | 0.0 | 0.16 Output | 0.00017679 | 0.00017679 | 0.00017679 | 0.0 | 0.00 Modify | 0.68134 | 0.68134 | 0.68134 | 0.0 | 0.58 Other | | 0.1024 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8247.00 ave 8247 max 8247 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: 946112.0 ave 946112 max 946112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946112 Ave neighs/atom = 236.52800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.842280111115, Press = 0.440979715612606 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -12986.236 -12986.236 -13117.199 -13117.199 253.35601 253.35601 67909.529 67909.529 -569.45784 -569.45784 58000 -12983.999 -12983.999 -13115.336 -13115.336 254.07953 254.07953 67924.218 67924.218 -541.50148 -541.50148 Loop time of 117.192 on 1 procs for 1000 steps with 4000 atoms Performance: 0.737 ns/day, 32.553 hours/ns, 8.533 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.22 | 116.22 | 116.22 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19073 | 0.19073 | 0.19073 | 0.0 | 0.16 Output | 0.00017818 | 0.00017818 | 0.00017818 | 0.0 | 0.00 Modify | 0.68166 | 0.68166 | 0.68166 | 0.0 | 0.58 Other | | 0.1022 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8240.00 ave 8240 max 8240 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: 945698.0 ave 945698 max 945698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945698 Ave neighs/atom = 236.42450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.870286736616, Press = 0.334138047997437 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -12983.999 -12983.999 -13115.336 -13115.336 254.07953 254.07953 67924.218 67924.218 -541.50148 -541.50148 59000 -12980.588 -12980.588 -13110.821 -13110.821 251.9457 251.9457 67913.926 67913.926 292.08192 292.08192 Loop time of 121.243 on 1 procs for 1000 steps with 4000 atoms Performance: 0.713 ns/day, 33.679 hours/ns, 8.248 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 | 120.25 | 120.25 | 120.25 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19557 | 0.19557 | 0.19557 | 0.0 | 0.16 Output | 0.0001775 | 0.0001775 | 0.0001775 | 0.0 | 0.00 Modify | 0.69878 | 0.69878 | 0.69878 | 0.0 | 0.58 Other | | 0.1031 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8230.00 ave 8230 max 8230 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: 945568.0 ave 945568 max 945568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945568 Ave neighs/atom = 236.39200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.879628679553, Press = 0.50913191575791 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -12980.588 -12980.588 -13110.821 -13110.821 251.9457 251.9457 67913.926 67913.926 292.08192 292.08192 60000 -12984.865 -12984.865 -13114.155 -13114.155 250.11999 250.11999 67915.421 67915.421 -350.03333 -350.03333 Loop time of 115.301 on 1 procs for 1000 steps with 4000 atoms Performance: 0.749 ns/day, 32.028 hours/ns, 8.673 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.34 | 114.34 | 114.34 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18968 | 0.18968 | 0.18968 | 0.0 | 0.16 Output | 0.00023927 | 0.00023927 | 0.00023927 | 0.0 | 0.00 Modify | 0.67136 | 0.67136 | 0.67136 | 0.0 | 0.58 Other | | 0.1015 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8245.00 ave 8245 max 8245 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: 945854.0 ave 945854 max 945854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945854 Ave neighs/atom = 236.46350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.918782138116, Press = -0.0387480560802468 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -12984.865 -12984.865 -13114.155 -13114.155 250.11999 250.11999 67915.421 67915.421 -350.03333 -350.03333 61000 -12979.673 -12979.673 -13113.662 -13113.662 259.20964 259.20964 67943.929 67943.929 -579.8171 -579.8171 Loop time of 116.016 on 1 procs for 1000 steps with 4000 atoms Performance: 0.745 ns/day, 32.227 hours/ns, 8.620 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 | 115.05 | 115.05 | 115.05 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19006 | 0.19006 | 0.19006 | 0.0 | 0.16 Output | 0.00017816 | 0.00017816 | 0.00017816 | 0.0 | 0.00 Modify | 0.6776 | 0.6776 | 0.6776 | 0.0 | 0.58 Other | | 0.1014 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8240.00 ave 8240 max 8240 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: 945780.0 ave 945780 max 945780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945780 Ave neighs/atom = 236.44500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.93884510346, Press = 0.0568882164299903 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -12979.673 -12979.673 -13113.662 -13113.662 259.20964 259.20964 67943.929 67943.929 -579.8171 -579.8171 62000 -12984.028 -12984.028 -13114.05 -13114.05 251.53634 251.53634 67999.739 67999.739 -1479.0788 -1479.0788 Loop time of 118.777 on 1 procs for 1000 steps with 4000 atoms Performance: 0.727 ns/day, 32.993 hours/ns, 8.419 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.79 | 117.79 | 117.79 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19215 | 0.19215 | 0.19215 | 0.0 | 0.16 Output | 0.00023026 | 0.00023026 | 0.00023026 | 0.0 | 0.00 Modify | 0.68659 | 0.68659 | 0.68659 | 0.0 | 0.58 Other | | 0.1029 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8258.00 ave 8258 max 8258 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: 945250.0 ave 945250 max 945250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945250 Ave neighs/atom = 236.31250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.936922977916, Press = 0.151259850620581 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -12984.028 -12984.028 -13114.05 -13114.05 251.53634 251.53634 67999.739 67999.739 -1479.0788 -1479.0788 63000 -12989.425 -12989.425 -13116.553 -13116.553 245.93738 245.93738 67933.509 67933.509 -907.58611 -907.58611 Loop time of 116.708 on 1 procs for 1000 steps with 4000 atoms Performance: 0.740 ns/day, 32.419 hours/ns, 8.568 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 | 115.74 | 115.74 | 115.74 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19008 | 0.19008 | 0.19008 | 0.0 | 0.16 Output | 0.00017721 | 0.00017721 | 0.00017721 | 0.0 | 0.00 Modify | 0.67751 | 0.67751 | 0.67751 | 0.0 | 0.58 Other | | 0.102 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8231.00 ave 8231 max 8231 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: 944314.0 ave 944314 max 944314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944314 Ave neighs/atom = 236.07850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.928416499454, Press = 0.795805644653679 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -12989.425 -12989.425 -13116.553 -13116.553 245.93738 245.93738 67933.509 67933.509 -907.58611 -907.58611 64000 -12982.574 -12982.574 -13112.087 -13112.087 250.55263 250.55263 67919.578 67919.578 -2.2630041 -2.2630041 Loop time of 119.22 on 1 procs for 1000 steps with 4000 atoms Performance: 0.725 ns/day, 33.117 hours/ns, 8.388 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.23 | 118.23 | 118.23 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19465 | 0.19465 | 0.19465 | 0.0 | 0.16 Output | 0.00017307 | 0.00017307 | 0.00017307 | 0.0 | 0.00 Modify | 0.69281 | 0.69281 | 0.69281 | 0.0 | 0.58 Other | | 0.1029 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8254.00 ave 8254 max 8254 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: 945332.0 ave 945332 max 945332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945332 Ave neighs/atom = 236.33300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.905387612766, Press = 0.809970606073497 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -12982.574 -12982.574 -13112.087 -13112.087 250.55263 250.55263 67919.578 67919.578 -2.2630041 -2.2630041 65000 -12987.623 -12987.623 -13117.148 -13117.148 250.5747 250.5747 67874.756 67874.756 -179.41122 -179.41122 Loop time of 116.144 on 1 procs for 1000 steps with 4000 atoms Performance: 0.744 ns/day, 32.262 hours/ns, 8.610 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 | 115.18 | 115.18 | 115.18 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18935 | 0.18935 | 0.18935 | 0.0 | 0.16 Output | 0.00017682 | 0.00017682 | 0.00017682 | 0.0 | 0.00 Modify | 0.67563 | 0.67563 | 0.67563 | 0.0 | 0.58 Other | | 0.1026 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263.00 ave 8263 max 8263 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: 945544.0 ave 945544 max 945544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945544 Ave neighs/atom = 236.38600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.892993536375, Press = 0.331016099108199 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -12987.623 -12987.623 -13117.148 -13117.148 250.5747 250.5747 67874.756 67874.756 -179.41122 -179.41122 66000 -12983.075 -12983.075 -13114.61 -13114.61 254.46264 254.46264 67904.717 67904.717 -177.9616 -177.9616 Loop time of 117.329 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.591 hours/ns, 8.523 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.36 | 116.36 | 116.36 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19041 | 0.19041 | 0.19041 | 0.0 | 0.16 Output | 0.00023 | 0.00023 | 0.00023 | 0.0 | 0.00 Modify | 0.67876 | 0.67876 | 0.67876 | 0.0 | 0.58 Other | | 0.1021 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8243.00 ave 8243 max 8243 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: 946370.0 ave 946370 max 946370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946370 Ave neighs/atom = 236.59250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.885432327171, Press = 0.446957314288073 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -12983.075 -12983.075 -13114.61 -13114.61 254.46264 254.46264 67904.717 67904.717 -177.9616 -177.9616 67000 -12983.44 -12983.44 -13113.886 -13113.886 252.3567 252.3567 67894.173 67894.173 -10.608669 -10.608669 Loop time of 119.721 on 1 procs for 1000 steps with 4000 atoms Performance: 0.722 ns/day, 33.256 hours/ns, 8.353 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 | 118.73 | 118.73 | 118.73 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19249 | 0.19249 | 0.19249 | 0.0 | 0.16 Output | 0.00017743 | 0.00017743 | 0.00017743 | 0.0 | 0.00 Modify | 0.69508 | 0.69508 | 0.69508 | 0.0 | 0.58 Other | | 0.1034 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8238.00 ave 8238 max 8238 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: 945646.0 ave 945646 max 945646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945646 Ave neighs/atom = 236.41150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.901184349534, Press = 0.0414094822328877 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -12983.44 -12983.44 -13113.886 -13113.886 252.3567 252.3567 67894.173 67894.173 -10.608669 -10.608669 68000 -12984.809 -12984.809 -13113.133 -13113.133 248.25093 248.25093 67878.488 67878.488 392.17013 392.17013 Loop time of 117.517 on 1 procs for 1000 steps with 4000 atoms Performance: 0.735 ns/day, 32.643 hours/ns, 8.509 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.54 | 116.54 | 116.54 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19076 | 0.19076 | 0.19076 | 0.0 | 0.16 Output | 0.00017727 | 0.00017727 | 0.00017727 | 0.0 | 0.00 Modify | 0.68065 | 0.68065 | 0.68065 | 0.0 | 0.58 Other | | 0.1017 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253.00 ave 8253 max 8253 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: 945952.0 ave 945952 max 945952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945952 Ave neighs/atom = 236.48800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.899442529982, Press = -0.346170783264369 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -12984.809 -12984.809 -13113.133 -13113.133 248.25093 248.25093 67878.488 67878.488 392.17013 392.17013 69000 -12984.416 -12984.416 -13112.753 -13112.753 248.27606 248.27606 67874.101 67874.101 441.6704 441.6704 Loop time of 119.343 on 1 procs for 1000 steps with 4000 atoms Performance: 0.724 ns/day, 33.151 hours/ns, 8.379 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.35 | 118.35 | 118.35 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19345 | 0.19345 | 0.19345 | 0.0 | 0.16 Output | 0.00022783 | 0.00022783 | 0.00022783 | 0.0 | 0.00 Modify | 0.69503 | 0.69503 | 0.69503 | 0.0 | 0.58 Other | | 0.1032 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8268.00 ave 8268 max 8268 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: 946152.0 ave 946152 max 946152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946152 Ave neighs/atom = 236.53800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.904664803066, Press = -0.16886697650017 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -12984.416 -12984.416 -13112.753 -13112.753 248.27606 248.27606 67874.101 67874.101 441.6704 441.6704 70000 -12985.453 -12985.453 -13115.011 -13115.011 250.63934 250.63934 67828.51 67828.51 1005.2842 1005.2842 Loop time of 119.394 on 1 procs for 1000 steps with 4000 atoms Performance: 0.724 ns/day, 33.165 hours/ns, 8.376 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 | 118.41 | 118.41 | 118.41 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19339 | 0.19339 | 0.19339 | 0.0 | 0.16 Output | 0.00017554 | 0.00017554 | 0.00017554 | 0.0 | 0.00 Modify | 0.69011 | 0.69011 | 0.69011 | 0.0 | 0.58 Other | | 0.1013 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8258.00 ave 8258 max 8258 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: 946142.0 ave 946142 max 946142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946142 Ave neighs/atom = 236.53550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.887274133121, Press = 0.260817039976418 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -12985.453 -12985.453 -13115.011 -13115.011 250.63934 250.63934 67828.51 67828.51 1005.2842 1005.2842 71000 -12981.34 -12981.34 -13113.469 -13113.469 255.61097 255.61097 67840.419 67840.419 978.44961 978.44961 Loop time of 120.57 on 1 procs for 1000 steps with 4000 atoms Performance: 0.717 ns/day, 33.492 hours/ns, 8.294 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.58 | 119.58 | 119.58 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19272 | 0.19272 | 0.19272 | 0.0 | 0.16 Output | 0.00046985 | 0.00046985 | 0.00046985 | 0.0 | 0.00 Modify | 0.69205 | 0.69205 | 0.69205 | 0.0 | 0.57 Other | | 0.1024 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8246.00 ave 8246 max 8246 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: 946944.0 ave 946944 max 946944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946944 Ave neighs/atom = 236.73600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.900073389125, Press = 0.138451994467131 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -12981.34 -12981.34 -13113.469 -13113.469 255.61097 255.61097 67840.419 67840.419 978.44961 978.44961 72000 -12981.683 -12981.683 -13113.659 -13113.659 255.31748 255.31748 67907.082 67907.082 -48.536115 -48.536115 Loop time of 116.078 on 1 procs for 1000 steps with 4000 atoms Performance: 0.744 ns/day, 32.244 hours/ns, 8.615 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 | 115.11 | 115.11 | 115.11 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19157 | 0.19157 | 0.19157 | 0.0 | 0.17 Output | 0.00017633 | 0.00017633 | 0.00017633 | 0.0 | 0.00 Modify | 0.6768 | 0.6768 | 0.6768 | 0.0 | 0.58 Other | | 0.1025 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263.00 ave 8263 max 8263 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: 946688.0 ave 946688 max 946688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946688 Ave neighs/atom = 236.67200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.910532382079, Press = 0.0681543003811024 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -12981.683 -12981.683 -13113.659 -13113.659 255.31748 255.31748 67907.082 67907.082 -48.536115 -48.536115 73000 -12985.159 -12985.159 -13113.877 -13113.877 249.01518 249.01518 67857.649 67857.649 573.71751 573.71751 Loop time of 123.553 on 1 procs for 1000 steps with 4000 atoms Performance: 0.699 ns/day, 34.320 hours/ns, 8.094 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.55 | 122.55 | 122.55 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19569 | 0.19569 | 0.19569 | 0.0 | 0.16 Output | 0.00022543 | 0.00022543 | 0.00022543 | 0.0 | 0.00 Modify | 0.70855 | 0.70855 | 0.70855 | 0.0 | 0.57 Other | | 0.103 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8243.00 ave 8243 max 8243 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: 945710.0 ave 945710 max 945710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945710 Ave neighs/atom = 236.42750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.937507638472, Press = 0.188036840272284 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -12985.159 -12985.159 -13113.877 -13113.877 249.01518 249.01518 67857.649 67857.649 573.71751 573.71751 74000 -12981.147 -12981.147 -13112.536 -13112.536 254.18016 254.18016 67912.04 67912.04 -32.395719 -32.395719 Loop time of 119.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.721 ns/day, 33.275 hours/ns, 8.348 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.81 | 118.81 | 118.81 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19249 | 0.19249 | 0.19249 | 0.0 | 0.16 Output | 0.00017403 | 0.00017403 | 0.00017403 | 0.0 | 0.00 Modify | 0.68982 | 0.68982 | 0.68982 | 0.0 | 0.58 Other | | 0.1019 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8232.00 ave 8232 max 8232 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: 946508.0 ave 946508 max 946508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946508 Ave neighs/atom = 236.62700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.940490433861, Press = 0.373531670433249 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -12981.147 -12981.147 -13112.536 -13112.536 254.18016 254.18016 67912.04 67912.04 -32.395719 -32.395719 75000 -12985.113 -12985.113 -13116.02 -13116.02 253.24725 253.24725 67919.335 67919.335 -430.74791 -430.74791 Loop time of 124.213 on 1 procs for 1000 steps with 4000 atoms Performance: 0.696 ns/day, 34.504 hours/ns, 8.051 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.19 | 123.19 | 123.19 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19828 | 0.19828 | 0.19828 | 0.0 | 0.16 Output | 0.0001755 | 0.0001755 | 0.0001755 | 0.0 | 0.00 Modify | 0.71812 | 0.71812 | 0.71812 | 0.0 | 0.58 Other | | 0.1036 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8266.00 ave 8266 max 8266 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: 945738.0 ave 945738 max 945738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945738 Ave neighs/atom = 236.43450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.937798877553, Press = 0.133413690968603 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -12985.113 -12985.113 -13116.02 -13116.02 253.24725 253.24725 67919.335 67919.335 -430.74791 -430.74791 76000 -12983.34 -12983.34 -13112.722 -13112.722 250.29853 250.29853 68009.931 68009.931 -1533.2327 -1533.2327 Loop time of 119.119 on 1 procs for 1000 steps with 4000 atoms Performance: 0.725 ns/day, 33.089 hours/ns, 8.395 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 | 118.13 | 118.13 | 118.13 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19236 | 0.19236 | 0.19236 | 0.0 | 0.16 Output | 0.00017141 | 0.00017141 | 0.00017141 | 0.0 | 0.00 Modify | 0.69582 | 0.69582 | 0.69582 | 0.0 | 0.58 Other | | 0.1033 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8253.00 ave 8253 max 8253 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: 945518.0 ave 945518 max 945518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945518 Ave neighs/atom = 236.37950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.930998472199, Press = 0.0600671006247979 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -12983.34 -12983.34 -13112.722 -13112.722 250.29853 250.29853 68009.931 68009.931 -1533.2327 -1533.2327 77000 -12989.928 -12989.928 -13115.005 -13115.005 241.969 241.969 67958.983 67958.983 -1079.7554 -1079.7554 Loop time of 121.94 on 1 procs for 1000 steps with 4000 atoms Performance: 0.709 ns/day, 33.872 hours/ns, 8.201 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.94 | 120.94 | 120.94 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19295 | 0.19295 | 0.19295 | 0.0 | 0.16 Output | 0.00017923 | 0.00017923 | 0.00017923 | 0.0 | 0.00 Modify | 0.70528 | 0.70528 | 0.70528 | 0.0 | 0.58 Other | | 0.1028 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8240.00 ave 8240 max 8240 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: 944340.0 ave 944340 max 944340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944340 Ave neighs/atom = 236.08500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.917002668034, Press = 0.624478255856815 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -12989.928 -12989.928 -13115.005 -13115.005 241.969 241.969 67958.983 67958.983 -1079.7554 -1079.7554 78000 -12981.354 -12981.354 -13112.015 -13112.015 252.77416 252.77416 67929.053 67929.053 -275.92944 -275.92944 Loop time of 121.368 on 1 procs for 1000 steps with 4000 atoms Performance: 0.712 ns/day, 33.713 hours/ns, 8.239 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.37 | 120.37 | 120.37 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19507 | 0.19507 | 0.19507 | 0.0 | 0.16 Output | 0.00018018 | 0.00018018 | 0.00018018 | 0.0 | 0.00 Modify | 0.70083 | 0.70083 | 0.70083 | 0.0 | 0.58 Other | | 0.103 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8243.00 ave 8243 max 8243 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: 944820.0 ave 944820 max 944820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944820 Ave neighs/atom = 236.20500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.908596380225, Press = 0.691424580286968 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -12981.354 -12981.354 -13112.015 -13112.015 252.77416 252.77416 67929.053 67929.053 -275.92944 -275.92944 79000 -12983.246 -12983.246 -13113.074 -13113.074 251.16154 251.16154 67949.213 67949.213 -736.95251 -736.95251 Loop time of 120.729 on 1 procs for 1000 steps with 4000 atoms Performance: 0.716 ns/day, 33.536 hours/ns, 8.283 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 | 119.73 | 119.73 | 119.73 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19532 | 0.19532 | 0.19532 | 0.0 | 0.16 Output | 0.00017826 | 0.00017826 | 0.00017826 | 0.0 | 0.00 Modify | 0.70268 | 0.70268 | 0.70268 | 0.0 | 0.58 Other | | 0.1022 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8244.00 ave 8244 max 8244 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: 945336.0 ave 945336 max 945336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945336 Ave neighs/atom = 236.33400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.911383877548, Press = 0.411381656287339 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -12983.246 -12983.246 -13113.074 -13113.074 251.16154 251.16154 67949.213 67949.213 -736.95251 -736.95251 80000 -12986.503 -12986.503 -13116.485 -13116.485 251.45826 251.45826 67938.282 67938.282 -950.53797 -950.53797 Loop time of 118.246 on 1 procs for 1000 steps with 4000 atoms Performance: 0.731 ns/day, 32.846 hours/ns, 8.457 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.26 | 117.26 | 117.26 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.192 | 0.192 | 0.192 | 0.0 | 0.16 Output | 0.0001779 | 0.0001779 | 0.0001779 | 0.0 | 0.00 Modify | 0.69002 | 0.69002 | 0.69002 | 0.0 | 0.58 Other | | 0.1026 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8241.00 ave 8241 max 8241 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: 944946.0 ave 944946 max 944946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944946 Ave neighs/atom = 236.23650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.931397750292, Press = 0.19468496314313 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -12986.503 -12986.503 -13116.485 -13116.485 251.45826 251.45826 67938.282 67938.282 -950.53797 -950.53797 81000 -12983.391 -12983.391 -13114.264 -13114.264 253.18414 253.18414 67939.225 67939.225 -678.58406 -678.58406 Loop time of 123.813 on 1 procs for 1000 steps with 4000 atoms Performance: 0.698 ns/day, 34.393 hours/ns, 8.077 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 | 122.8 | 122.8 | 122.8 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19687 | 0.19687 | 0.19687 | 0.0 | 0.16 Output | 0.00017918 | 0.00017918 | 0.00017918 | 0.0 | 0.00 Modify | 0.71289 | 0.71289 | 0.71289 | 0.0 | 0.58 Other | | 0.1033 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8246.00 ave 8246 max 8246 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: 945464.0 ave 945464 max 945464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945464 Ave neighs/atom = 236.36600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.933596878473, Press = 0.473171656441311 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -12983.391 -12983.391 -13114.264 -13114.264 253.18414 253.18414 67939.225 67939.225 -678.58406 -678.58406 82000 -12988.398 -12988.398 -13115.529 -13115.529 245.94198 245.94198 67906.362 67906.362 -418.71426 -418.71426 Loop time of 116.846 on 1 procs for 1000 steps with 4000 atoms Performance: 0.739 ns/day, 32.457 hours/ns, 8.558 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 | 115.87 | 115.87 | 115.87 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19199 | 0.19199 | 0.19199 | 0.0 | 0.16 Output | 0.00017588 | 0.00017588 | 0.00017588 | 0.0 | 0.00 Modify | 0.68144 | 0.68144 | 0.68144 | 0.0 | 0.58 Other | | 0.1028 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8239.00 ave 8239 max 8239 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: 945456.0 ave 945456 max 945456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945456 Ave neighs/atom = 236.36400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.932327330892, Press = 0.411269690982115 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -12988.398 -12988.398 -13115.529 -13115.529 245.94198 245.94198 67906.362 67906.362 -418.71426 -418.71426 83000 -12982.787 -12982.787 -13113.102 -13113.102 252.10427 252.10427 67880.097 67880.097 402.72298 402.72298 Loop time of 123.466 on 1 procs for 1000 steps with 4000 atoms Performance: 0.700 ns/day, 34.296 hours/ns, 8.099 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.46 | 122.46 | 122.46 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19752 | 0.19752 | 0.19752 | 0.0 | 0.16 Output | 0.00022969 | 0.00022969 | 0.00022969 | 0.0 | 0.00 Modify | 0.70959 | 0.70959 | 0.70959 | 0.0 | 0.57 Other | | 0.1032 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8249.00 ave 8249 max 8249 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: 945810.0 ave 945810 max 945810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945810 Ave neighs/atom = 236.45250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.920714427226, Press = 0.492512048976927 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -12982.787 -12982.787 -13113.102 -13113.102 252.10427 252.10427 67880.097 67880.097 402.72298 402.72298 84000 -12987.115 -12987.115 -13115.393 -13115.393 248.16361 248.16361 67817.658 67817.658 723.50963 723.50963 Loop time of 122.52 on 1 procs for 1000 steps with 4000 atoms Performance: 0.705 ns/day, 34.033 hours/ns, 8.162 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.52 | 121.52 | 121.52 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19625 | 0.19625 | 0.19625 | 0.0 | 0.16 Output | 0.00017875 | 0.00017875 | 0.00017875 | 0.0 | 0.00 Modify | 0.70026 | 0.70026 | 0.70026 | 0.0 | 0.57 Other | | 0.1033 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8243.00 ave 8243 max 8243 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: 946102.0 ave 946102 max 946102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946102 Ave neighs/atom = 236.52550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.903544062318, Press = 0.644524823150654 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -12987.115 -12987.115 -13115.393 -13115.393 248.16361 248.16361 67817.658 67817.658 723.50963 723.50963 85000 -12980.438 -12980.438 -13112.849 -13112.849 256.15844 256.15844 67860.895 67860.895 588.92227 588.92227 Loop time of 120.839 on 1 procs for 1000 steps with 4000 atoms Performance: 0.715 ns/day, 33.566 hours/ns, 8.275 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.85 | 119.85 | 119.85 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19458 | 0.19458 | 0.19458 | 0.0 | 0.16 Output | 0.0001759 | 0.0001759 | 0.0001759 | 0.0 | 0.00 Modify | 0.69621 | 0.69621 | 0.69621 | 0.0 | 0.58 Other | | 0.1024 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8248.00 ave 8248 max 8248 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: 946938.0 ave 946938 max 946938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946938 Ave neighs/atom = 236.73450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.90608441068, Press = 0.652971324656526 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -12980.438 -12980.438 -13112.849 -13112.849 256.15844 256.15844 67860.895 67860.895 588.92227 588.92227 86000 -12983.748 -12983.748 -13114.854 -13114.854 253.63287 253.63287 67814.153 67814.153 1046.9983 1046.9983 Loop time of 119.833 on 1 procs for 1000 steps with 4000 atoms Performance: 0.721 ns/day, 33.287 hours/ns, 8.345 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.85 | 118.85 | 118.85 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19289 | 0.19289 | 0.19289 | 0.0 | 0.16 Output | 0.00021885 | 0.00021885 | 0.00021885 | 0.0 | 0.00 Modify | 0.68878 | 0.68878 | 0.68878 | 0.0 | 0.57 Other | | 0.1019 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8247.00 ave 8247 max 8247 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: 946350.0 ave 946350 max 946350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946350 Ave neighs/atom = 236.58750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.928650787872, Press = 0.452050159917059 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -12983.748 -12983.748 -13114.854 -13114.854 253.63287 253.63287 67814.153 67814.153 1046.9983 1046.9983 87000 -12978.685 -12978.685 -13114.428 -13114.428 262.60414 262.60414 67896.917 67896.917 -46.625848 -46.625848 Loop time of 121.313 on 1 procs for 1000 steps with 4000 atoms Performance: 0.712 ns/day, 33.698 hours/ns, 8.243 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.32 | 120.32 | 120.32 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19385 | 0.19385 | 0.19385 | 0.0 | 0.16 Output | 0.0001764 | 0.0001764 | 0.0001764 | 0.0 | 0.00 Modify | 0.6943 | 0.6943 | 0.6943 | 0.0 | 0.57 Other | | 0.102 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8252.00 ave 8252 max 8252 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: 947204.0 ave 947204 max 947204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 947204 Ave neighs/atom = 236.80100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.937914498632, Press = 0.455234250534475 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -12978.685 -12978.685 -13114.428 -13114.428 262.60414 262.60414 67896.917 67896.917 -46.625848 -46.625848 88000 -12984.026 -12984.026 -13116.203 -13116.203 255.705 255.705 67925.112 67925.112 -678.49638 -678.49638 Loop time of 123.089 on 1 procs for 1000 steps with 4000 atoms Performance: 0.702 ns/day, 34.191 hours/ns, 8.124 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.08 | 122.08 | 122.08 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19663 | 0.19663 | 0.19663 | 0.0 | 0.16 Output | 0.00022696 | 0.00022696 | 0.00022696 | 0.0 | 0.00 Modify | 0.71324 | 0.71324 | 0.71324 | 0.0 | 0.58 Other | | 0.1038 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8251.00 ave 8251 max 8251 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: 945962.0 ave 945962 max 945962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945962 Ave neighs/atom = 236.49050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.941118920831, Press = 0.170938244769952 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -12984.026 -12984.026 -13116.203 -13116.203 255.705 255.705 67925.112 67925.112 -678.49638 -678.49638 89000 -12986.408 -12986.408 -13117.053 -13117.053 252.74159 252.74159 67901.661 67901.661 -418.65545 -418.65545 Loop time of 117.444 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.623 hours/ns, 8.515 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.47 | 116.47 | 116.47 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19106 | 0.19106 | 0.19106 | 0.0 | 0.16 Output | 0.00018211 | 0.00018211 | 0.00018211 | 0.0 | 0.00 Modify | 0.68077 | 0.68077 | 0.68077 | 0.0 | 0.58 Other | | 0.1021 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8249.00 ave 8249 max 8249 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: 945436.0 ave 945436 max 945436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945436 Ave neighs/atom = 236.35900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.935352930272, Press = -0.163426539985876 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -12986.408 -12986.408 -13117.053 -13117.053 252.74159 252.74159 67901.661 67901.661 -418.65545 -418.65545 90000 -12982.201 -12982.201 -13111.938 -13111.938 250.98651 250.98651 67914.748 67914.748 -7.4233411 -7.4233411 Loop time of 118.599 on 1 procs for 1000 steps with 4000 atoms Performance: 0.729 ns/day, 32.944 hours/ns, 8.432 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.61 | 117.61 | 117.61 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19365 | 0.19365 | 0.19365 | 0.0 | 0.16 Output | 0.00017628 | 0.00017628 | 0.00017628 | 0.0 | 0.00 Modify | 0.693 | 0.693 | 0.693 | 0.0 | 0.58 Other | | 0.1029 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8239.00 ave 8239 max 8239 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: 945830.0 ave 945830 max 945830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945830 Ave neighs/atom = 236.45750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.918652678715, Press = 0.279241219828412 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -12982.201 -12982.201 -13111.938 -13111.938 250.98651 250.98651 67914.748 67914.748 -7.4233411 -7.4233411 91000 -12983.075 -12983.075 -13112.021 -13112.021 249.45525 249.45525 67953.614 67953.614 -601.34771 -601.34771 Loop time of 121.148 on 1 procs for 1000 steps with 4000 atoms Performance: 0.713 ns/day, 33.652 hours/ns, 8.254 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 | 120.16 | 120.16 | 120.16 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19408 | 0.19408 | 0.19408 | 0.0 | 0.16 Output | 0.00017875 | 0.00017875 | 0.00017875 | 0.0 | 0.00 Modify | 0.6909 | 0.6909 | 0.6909 | 0.0 | 0.57 Other | | 0.1024 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8271.00 ave 8271 max 8271 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: 945568.0 ave 945568 max 945568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945568 Ave neighs/atom = 236.39200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.906716428494, Press = 0.125538518325678 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -12983.075 -12983.075 -13112.021 -13112.021 249.45525 249.45525 67953.614 67953.614 -601.34771 -601.34771 92000 -12984.086 -12984.086 -13112.413 -13112.413 248.25863 248.25863 68005.932 68005.932 -1434.1423 -1434.1423 Loop time of 121.069 on 1 procs for 1000 steps with 4000 atoms Performance: 0.714 ns/day, 33.630 hours/ns, 8.260 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 | 120.07 | 120.07 | 120.07 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1955 | 0.1955 | 0.1955 | 0.0 | 0.16 Output | 0.00017726 | 0.00017726 | 0.00017726 | 0.0 | 0.00 Modify | 0.70116 | 0.70116 | 0.70116 | 0.0 | 0.58 Other | | 0.1037 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8247.00 ave 8247 max 8247 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: 945024.0 ave 945024 max 945024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945024 Ave neighs/atom = 236.25600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.895962144037, Press = 0.298102208226178 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -12984.086 -12984.086 -13112.413 -13112.413 248.25863 248.25863 68005.932 68005.932 -1434.1423 -1434.1423 93000 -12980.214 -12980.214 -13110.525 -13110.525 252.09514 252.09514 67955.766 67955.766 -284.05558 -284.05558 Loop time of 118.802 on 1 procs for 1000 steps with 4000 atoms Performance: 0.727 ns/day, 33.001 hours/ns, 8.417 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.82 | 117.82 | 117.82 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19153 | 0.19153 | 0.19153 | 0.0 | 0.16 Output | 0.0001789 | 0.0001789 | 0.0001789 | 0.0 | 0.00 Modify | 0.68622 | 0.68622 | 0.68622 | 0.0 | 0.58 Other | | 0.1021 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8227.00 ave 8227 max 8227 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: 944294.0 ave 944294 max 944294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944294 Ave neighs/atom = 236.07350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.913241473024, Press = 0.427810486662942 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -12980.214 -12980.214 -13110.525 -13110.525 252.09514 252.09514 67955.766 67955.766 -284.05558 -284.05558 94000 -12983.677 -12983.677 -13115.249 -13115.249 254.53596 254.53596 67852.069 67852.069 542.67517 542.67517 Loop time of 118.058 on 1 procs for 1000 steps with 4000 atoms Performance: 0.732 ns/day, 32.794 hours/ns, 8.470 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.07 | 117.07 | 117.07 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.193 | 0.193 | 0.193 | 0.0 | 0.16 Output | 0.00017904 | 0.00017904 | 0.00017904 | 0.0 | 0.00 Modify | 0.68777 | 0.68777 | 0.68777 | 0.0 | 0.58 Other | | 0.1023 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8222.00 ave 8222 max 8222 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: 945090.0 ave 945090 max 945090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945090 Ave neighs/atom = 236.27250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.92642031845, Press = 0.316421856574931 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -12983.677 -12983.677 -13115.249 -13115.249 254.53596 254.53596 67852.069 67852.069 542.67517 542.67517 95000 -12983.799 -12983.799 -13112.378 -13112.378 248.74512 248.74512 67844.422 67844.422 939.32622 939.32622 Loop time of 116.351 on 1 procs for 1000 steps with 4000 atoms Performance: 0.743 ns/day, 32.320 hours/ns, 8.595 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 | 115.38 | 115.38 | 115.38 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19142 | 0.19142 | 0.19142 | 0.0 | 0.16 Output | 0.00021882 | 0.00021882 | 0.00021882 | 0.0 | 0.00 Modify | 0.67755 | 0.67755 | 0.67755 | 0.0 | 0.58 Other | | 0.1028 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8256.00 ave 8256 max 8256 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: 946364.0 ave 946364 max 946364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946364 Ave neighs/atom = 236.59100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.932512669969, Press = 0.275344699075974 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -12983.799 -12983.799 -13112.378 -13112.378 248.74512 248.74512 67844.422 67844.422 939.32622 939.32622 96000 -12984.006 -12984.006 -13115.305 -13115.305 254.00768 254.00768 67942.034 67942.034 -833.77647 -833.77647 Loop time of 115.502 on 1 procs for 1000 steps with 4000 atoms Performance: 0.748 ns/day, 32.084 hours/ns, 8.658 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 | 114.53 | 114.53 | 114.53 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18992 | 0.18992 | 0.18992 | 0.0 | 0.16 Output | 0.00017737 | 0.00017737 | 0.00017737 | 0.0 | 0.00 Modify | 0.67751 | 0.67751 | 0.67751 | 0.0 | 0.59 Other | | 0.1022 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8264.00 ave 8264 max 8264 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: 946714.0 ave 946714 max 946714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946714 Ave neighs/atom = 236.67850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.923033850786, Press = 0.164992968710239 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -12984.006 -12984.006 -13115.305 -13115.305 254.00768 254.00768 67942.034 67942.034 -833.77647 -833.77647 97000 -12988.14 -12988.14 -13116.626 -13116.626 248.56415 248.56415 67962.201 67962.201 -1358.3121 -1358.3121 Loop time of 136.512 on 1 procs for 1000 steps with 4000 atoms Performance: 0.633 ns/day, 37.920 hours/ns, 7.325 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 | 135.46 | 135.46 | 135.46 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20543 | 0.20543 | 0.20543 | 0.0 | 0.15 Output | 0.00018122 | 0.00018122 | 0.00018122 | 0.0 | 0.00 Modify | 0.74553 | 0.74553 | 0.74553 | 0.0 | 0.55 Other | | 0.1028 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8237.00 ave 8237 max 8237 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: 945412.0 ave 945412 max 945412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945412 Ave neighs/atom = 236.35300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.916639072866, Press = 0.255508695872432 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -12988.14 -12988.14 -13116.626 -13116.626 248.56415 248.56415 67962.201 67962.201 -1358.3121 -1358.3121 98000 -12981.981 -12981.981 -13112.743 -13112.743 252.96818 252.96818 67934.283 67934.283 -295.44115 -295.44115 Loop time of 141.053 on 1 procs for 1000 steps with 4000 atoms Performance: 0.613 ns/day, 39.181 hours/ns, 7.090 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.09 | 140.09 | 140.09 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19785 | 0.19785 | 0.19785 | 0.0 | 0.14 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.67305 | 0.67305 | 0.67305 | 0.0 | 0.48 Other | | 0.09503 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8252.00 ave 8252 max 8252 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: 944718.0 ave 944718 max 944718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944718 Ave neighs/atom = 236.17950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.907397260734, Press = 0.320544281177704 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -12981.981 -12981.981 -13112.743 -13112.743 252.96818 252.96818 67934.283 67934.283 -295.44115 -295.44115 99000 -12984.423 -12984.423 -13114.01 -13114.01 250.69342 250.69342 67916.69 67916.69 -280.901 -280.901 Loop time of 143.737 on 1 procs for 1000 steps with 4000 atoms Performance: 0.601 ns/day, 39.927 hours/ns, 6.957 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.77 | 142.77 | 142.77 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19805 | 0.19805 | 0.19805 | 0.0 | 0.14 Output | 0.00017964 | 0.00017964 | 0.00017964 | 0.0 | 0.00 Modify | 0.67307 | 0.67307 | 0.67307 | 0.0 | 0.47 Other | | 0.095 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8244.00 ave 8244 max 8244 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: 945286.0 ave 945286 max 945286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945286 Ave neighs/atom = 236.32150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.896476042046, Press = 0.111107089774048 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -12984.423 -12984.423 -13114.01 -13114.01 250.69342 250.69342 67916.69 67916.69 -280.901 -280.901 100000 -12985.389 -12985.389 -13115.423 -13115.423 251.56053 251.56053 67902.475 67902.475 -258.38459 -258.38459 Loop time of 143.768 on 1 procs for 1000 steps with 4000 atoms Performance: 0.601 ns/day, 39.936 hours/ns, 6.956 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.8 | 142.8 | 142.8 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19752 | 0.19752 | 0.19752 | 0.0 | 0.14 Output | 0.00018026 | 0.00018026 | 0.00018026 | 0.0 | 0.00 Modify | 0.67394 | 0.67394 | 0.67394 | 0.0 | 0.47 Other | | 0.09443 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8236.00 ave 8236 max 8236 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: 945604.0 ave 945604 max 945604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945604 Ave neighs/atom = 236.40100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.908360150127, Press = 0.112821657183924 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -12985.389 -12985.389 -13115.423 -13115.423 251.56053 251.56053 67902.475 67902.475 -258.38459 -258.38459 101000 -12979.625 -12979.625 -13113.757 -13113.757 259.48629 259.48629 67941.758 67941.758 -560.6781 -560.6781 Loop time of 143.778 on 1 procs for 1000 steps with 4000 atoms Performance: 0.601 ns/day, 39.938 hours/ns, 6.955 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.81 | 142.81 | 142.81 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19817 | 0.19817 | 0.19817 | 0.0 | 0.14 Output | 0.00022945 | 0.00022945 | 0.00022945 | 0.0 | 0.00 Modify | 0.67294 | 0.67294 | 0.67294 | 0.0 | 0.47 Other | | 0.09409 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8246.00 ave 8246 max 8246 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: 945896.0 ave 945896 max 945896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945896 Ave neighs/atom = 236.47400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.924106956057, Press = 0.00521172061795989 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -12979.625 -12979.625 -13113.757 -13113.757 259.48629 259.48629 67941.758 67941.758 -560.6781 -560.6781 102000 -12985.261 -12985.261 -13113.788 -13113.788 248.64475 248.64475 67912.141 67912.141 -326.40272 -326.40272 Loop time of 143.566 on 1 procs for 1000 steps with 4000 atoms Performance: 0.602 ns/day, 39.879 hours/ns, 6.965 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.6 | 142.6 | 142.6 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1984 | 0.1984 | 0.1984 | 0.0 | 0.14 Output | 0.00018202 | 0.00018202 | 0.00018202 | 0.0 | 0.00 Modify | 0.6739 | 0.6739 | 0.6739 | 0.0 | 0.47 Other | | 0.0946 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8242.00 ave 8242 max 8242 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: 945098.0 ave 945098 max 945098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945098 Ave neighs/atom = 236.27450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.940339881641, Press = 0.234917017329349 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -12985.261 -12985.261 -13113.788 -13113.788 248.64475 248.64475 67912.141 67912.141 -326.40272 -326.40272 103000 -12978.898 -12978.898 -13109.218 -13109.218 252.11259 252.11259 67891.213 67891.213 749.64813 749.64813 Loop time of 143.683 on 1 procs for 1000 steps with 4000 atoms Performance: 0.601 ns/day, 39.912 hours/ns, 6.960 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.72 | 142.72 | 142.72 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19826 | 0.19826 | 0.19826 | 0.0 | 0.14 Output | 0.0001787 | 0.0001787 | 0.0001787 | 0.0 | 0.00 Modify | 0.67332 | 0.67332 | 0.67332 | 0.0 | 0.47 Other | | 0.09467 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8221.00 ave 8221 max 8221 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: 945666.0 ave 945666 max 945666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945666 Ave neighs/atom = 236.41650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.954412412926, Press = 0.593227343016862 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -12978.898 -12978.898 -13109.218 -13109.218 252.11259 252.11259 67891.213 67891.213 749.64813 749.64813 104000 -12982.059 -12982.059 -13113.594 -13113.594 254.46394 254.46394 67916.042 67916.042 -120.06313 -120.06313 Loop time of 143.819 on 1 procs for 1000 steps with 4000 atoms Performance: 0.601 ns/day, 39.950 hours/ns, 6.953 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.85 | 142.85 | 142.85 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19816 | 0.19816 | 0.19816 | 0.0 | 0.14 Output | 0.000182 | 0.000182 | 0.000182 | 0.0 | 0.00 Modify | 0.67296 | 0.67296 | 0.67296 | 0.0 | 0.47 Other | | 0.0949 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8248.00 ave 8248 max 8248 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: 945910.0 ave 945910 max 945910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945910 Ave neighs/atom = 236.47750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.955600654951, Press = 0.585931375636436 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -12982.059 -12982.059 -13113.594 -13113.594 254.46394 254.46394 67916.042 67916.042 -120.06313 -120.06313 105000 -12982.904 -12982.904 -13114.257 -13114.257 254.11083 254.11083 67878.329 67878.329 284.46967 284.46967 Loop time of 143.536 on 1 procs for 1000 steps with 4000 atoms Performance: 0.602 ns/day, 39.871 hours/ns, 6.967 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.57 | 142.57 | 142.57 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1996 | 0.1996 | 0.1996 | 0.0 | 0.14 Output | 0.00017826 | 0.00017826 | 0.00017826 | 0.0 | 0.00 Modify | 0.67357 | 0.67357 | 0.67357 | 0.0 | 0.47 Other | | 0.09344 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8279.00 ave 8279 max 8279 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: 945604.0 ave 945604 max 945604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945604 Ave neighs/atom = 236.40100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.945882449192, Press = 0.474548355805347 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -12982.904 -12982.904 -13114.257 -13114.257 254.11083 254.11083 67878.329 67878.329 284.46967 284.46967 106000 -12984.395 -12984.395 -13116.81 -13116.81 256.16496 256.16496 67848.189 67848.189 445.31533 445.31533 Loop time of 143.408 on 1 procs for 1000 steps with 4000 atoms Performance: 0.602 ns/day, 39.836 hours/ns, 6.973 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 | 142.44 | 142.44 | 142.44 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19934 | 0.19934 | 0.19934 | 0.0 | 0.14 Output | 0.00018007 | 0.00018007 | 0.00018007 | 0.0 | 0.00 Modify | 0.67286 | 0.67286 | 0.67286 | 0.0 | 0.47 Other | | 0.09404 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8238.00 ave 8238 max 8238 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: 946304.0 ave 946304 max 946304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946304 Ave neighs/atom = 236.57600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.933208020969, Press = 0.378066445825638 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -12984.395 -12984.395 -13116.81 -13116.81 256.16496 256.16496 67848.189 67848.189 445.31533 445.31533 107000 -12985.449 -12985.449 -13116.38 -13116.38 253.29346 253.29346 67816.726 67816.726 971.48049 971.48049 Loop time of 139.405 on 1 procs for 1000 steps with 4000 atoms Performance: 0.620 ns/day, 38.724 hours/ns, 7.173 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 | 138.44 | 138.44 | 138.44 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1975 | 0.1975 | 0.1975 | 0.0 | 0.14 Output | 0.00017812 | 0.00017812 | 0.00017812 | 0.0 | 0.00 Modify | 0.6718 | 0.6718 | 0.6718 | 0.0 | 0.48 Other | | 0.09581 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8250.00 ave 8250 max 8250 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: 946746.0 ave 946746 max 946746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946746 Ave neighs/atom = 236.68650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.934599006406, Press = 0.370317196817256 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -12985.449 -12985.449 -13116.38 -13116.38 253.29346 253.29346 67816.726 67816.726 971.48049 971.48049 108000 -12980.773 -12980.773 -13112.837 -13112.837 255.48606 255.48606 67812.182 67812.182 1413.6724 1413.6724 Loop time of 136.615 on 1 procs for 1000 steps with 4000 atoms Performance: 0.632 ns/day, 37.949 hours/ns, 7.320 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 | 135.65 | 135.65 | 135.65 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19762 | 0.19762 | 0.19762 | 0.0 | 0.14 Output | 0.00018523 | 0.00018523 | 0.00018523 | 0.0 | 0.00 Modify | 0.67306 | 0.67306 | 0.67306 | 0.0 | 0.49 Other | | 0.09557 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8231.00 ave 8231 max 8231 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: 947156.0 ave 947156 max 947156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 947156 Ave neighs/atom = 236.78900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.947153981532, Press = 0.28300252913232 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -12980.773 -12980.773 -13112.837 -13112.837 255.48606 255.48606 67812.182 67812.182 1413.6724 1413.6724 109000 -12985.561 -12985.561 -13115.318 -13115.318 251.02316 251.02316 67883.693 67883.693 99.847553 99.847553 Loop time of 150.183 on 1 procs for 1000 steps with 4000 atoms Performance: 0.575 ns/day, 41.718 hours/ns, 6.659 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 | 149.01 | 149.01 | 149.01 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22198 | 0.22198 | 0.22198 | 0.0 | 0.15 Output | 0.0001841 | 0.0001841 | 0.0001841 | 0.0 | 0.00 Modify | 0.84341 | 0.84341 | 0.84341 | 0.0 | 0.56 Other | | 0.1069 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8242.00 ave 8242 max 8242 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: 947028.0 ave 947028 max 947028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 947028 Ave neighs/atom = 236.75700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.942263788719, Press = 0.314548592288328 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -12985.561 -12985.561 -13115.318 -13115.318 251.02316 251.02316 67883.693 67883.693 99.847553 99.847553 110000 -12986.588 -12986.588 -13116.836 -13116.836 251.97494 251.97494 67878.641 67878.641 -67.165767 -67.165767 Loop time of 141.966 on 1 procs for 1000 steps with 4000 atoms Performance: 0.609 ns/day, 39.435 hours/ns, 7.044 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 | 140.83 | 140.83 | 140.83 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21666 | 0.21666 | 0.21666 | 0.0 | 0.15 Output | 0.00017891 | 0.00017891 | 0.00017891 | 0.0 | 0.00 Modify | 0.81123 | 0.81123 | 0.81123 | 0.0 | 0.57 Other | | 0.1067 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8249.00 ave 8249 max 8249 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: 945916.0 ave 945916 max 945916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945916 Ave neighs/atom = 236.47900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.944357256161, Press = 0.178372820937541 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -12986.588 -12986.588 -13116.836 -13116.836 251.97494 251.97494 67878.641 67878.641 -67.165767 -67.165767 111000 -12983.024 -12983.024 -13112.589 -13112.589 250.65206 250.65206 67843.269 67843.269 976.27208 976.27208 Loop time of 136.973 on 1 procs for 1000 steps with 4000 atoms Performance: 0.631 ns/day, 38.048 hours/ns, 7.301 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.01 | 136.01 | 136.01 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19695 | 0.19695 | 0.19695 | 0.0 | 0.14 Output | 0.00018023 | 0.00018023 | 0.00018023 | 0.0 | 0.00 Modify | 0.67146 | 0.67146 | 0.67146 | 0.0 | 0.49 Other | | 0.09737 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8254.00 ave 8254 max 8254 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: 946246.0 ave 946246 max 946246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946246 Ave neighs/atom = 236.56150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.929464132291, Press = 0.209012778411302 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -12983.024 -12983.024 -13112.589 -13112.589 250.65206 250.65206 67843.269 67843.269 976.27208 976.27208 112000 -12986.103 -12986.103 -13114.643 -13114.643 248.66908 248.66908 67834.964 67834.964 690.73137 690.73137 Loop time of 142.098 on 1 procs for 1000 steps with 4000 atoms Performance: 0.608 ns/day, 39.472 hours/ns, 7.037 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 | 141.09 | 141.09 | 141.09 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20162 | 0.20162 | 0.20162 | 0.0 | 0.14 Output | 0.00052563 | 0.00052563 | 0.00052563 | 0.0 | 0.00 Modify | 0.70651 | 0.70651 | 0.70651 | 0.0 | 0.50 Other | | 0.1002 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8244.00 ave 8244 max 8244 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: 946706.0 ave 946706 max 946706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946706 Ave neighs/atom = 236.67650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.92194430827, Press = 0.351738538835285 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -12986.103 -12986.103 -13114.643 -13114.643 248.66908 248.66908 67834.964 67834.964 690.73137 690.73137 113000 -12985.148 -12985.148 -13115.963 -13115.963 253.0715 253.0715 67823.176 67823.176 761.72393 761.72393 Loop time of 119.751 on 1 procs for 1000 steps with 4000 atoms Performance: 0.721 ns/day, 33.264 hours/ns, 8.351 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 | 118.75 | 118.75 | 118.75 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1927 | 0.1927 | 0.1927 | 0.0 | 0.16 Output | 0.00017773 | 0.00017773 | 0.00017773 | 0.0 | 0.00 Modify | 0.70192 | 0.70192 | 0.70192 | 0.0 | 0.59 Other | | 0.1026 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8216.00 ave 8216 max 8216 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: 946830.0 ave 946830 max 946830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946830 Ave neighs/atom = 236.70750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.934366297456, Press = 0.234701108107324 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -12985.148 -12985.148 -13115.963 -13115.963 253.0715 253.0715 67823.176 67823.176 761.72393 761.72393 114000 -12979.772 -12979.772 -13114.468 -13114.468 260.5785 260.5785 67841.285 67841.285 892.06208 892.06208 Loop time of 112.185 on 1 procs for 1000 steps with 4000 atoms Performance: 0.770 ns/day, 31.163 hours/ns, 8.914 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.24 | 111.24 | 111.24 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18709 | 0.18709 | 0.18709 | 0.0 | 0.17 Output | 0.00022175 | 0.00022175 | 0.00022175 | 0.0 | 0.00 Modify | 0.66111 | 0.66111 | 0.66111 | 0.0 | 0.59 Other | | 0.1003 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8248.00 ave 8248 max 8248 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: 947126.0 ave 947126 max 947126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 947126 Ave neighs/atom = 236.78150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.945264543151, Press = 0.167585999945025 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -12979.772 -12979.772 -13114.468 -13114.468 260.5785 260.5785 67841.285 67841.285 892.06208 892.06208 115000 -12982.946 -12982.946 -13115.767 -13115.767 256.94976 256.94976 67808.548 67808.548 1130.7522 1130.7522 Loop time of 112.162 on 1 procs for 1000 steps with 4000 atoms Performance: 0.770 ns/day, 31.156 hours/ns, 8.916 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.22 | 111.22 | 111.22 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18582 | 0.18582 | 0.18582 | 0.0 | 0.17 Output | 0.00017964 | 0.00017964 | 0.00017964 | 0.0 | 0.00 Modify | 0.66023 | 0.66023 | 0.66023 | 0.0 | 0.59 Other | | 0.1006 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8246.00 ave 8246 max 8246 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: 946660.0 ave 946660 max 946660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946660 Ave neighs/atom = 236.66500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.961311708075, Press = 0.302142675388222 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -12982.946 -12982.946 -13115.767 -13115.767 256.94976 256.94976 67808.548 67808.548 1130.7522 1130.7522 116000 -12983.382 -12983.382 -13116.318 -13116.318 257.17481 257.17481 67876.391 67876.391 -5.393826 -5.393826 Loop time of 111.987 on 1 procs for 1000 steps with 4000 atoms Performance: 0.772 ns/day, 31.108 hours/ns, 8.930 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.04 | 111.04 | 111.04 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18535 | 0.18535 | 0.18535 | 0.0 | 0.17 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.66165 | 0.66165 | 0.66165 | 0.0 | 0.59 Other | | 0.101 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8239.00 ave 8239 max 8239 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: 947220.0 ave 947220 max 947220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 947220 Ave neighs/atom = 236.80500 Neighbor list builds = 0 Dangerous builds = 0 67892.7087636368 LAMMPS calculation completed