LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.6150127 3.6150127 3.6150127 Created orthogonal box = (0 0 0) to (36.150127 36.150127 36.150127) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (36.150127 36.150127 36.150127) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 47242.1300244323 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_028979335952_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14029.144 -14029.144 -14160 -14160 253.15 253.15 47242.13 47242.13 2958.599 2958.599 1000 -13894.374 -13894.374 -14030.526 -14030.526 263.39571 263.39571 47748.422 47748.422 1026.1027 1026.1027 Loop time of 581.268 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 161.463 hours/ns, 1.720 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 | 580.32 | 580.32 | 580.32 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14842 | 0.14842 | 0.14842 | 0.0 | 0.03 Output | 0.00035424 | 0.00035424 | 0.00035424 | 0.0 | 0.00 Modify | 0.69718 | 0.69718 | 0.69718 | 0.0 | 0.12 Other | | 0.1005 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13894.374 -13894.374 -14030.526 -14030.526 263.39571 263.39571 47748.422 47748.422 1026.1027 1026.1027 2000 -13901.509 -13901.509 -14036.944 -14036.944 262.00892 262.00892 47767.254 47767.254 -166.499 -166.499 Loop time of 601.807 on 1 procs for 1000 steps with 4000 atoms Performance: 0.144 ns/day, 167.169 hours/ns, 1.662 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 | 600.85 | 600.85 | 600.85 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14961 | 0.14961 | 0.14961 | 0.0 | 0.02 Output | 0.00027341 | 0.00027341 | 0.00027341 | 0.0 | 0.00 Modify | 0.70752 | 0.70752 | 0.70752 | 0.0 | 0.12 Other | | 0.1016 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533848 ave 533848 max 533848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533848 Ave neighs/atom = 133.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13901.509 -13901.509 -14036.944 -14036.944 262.00892 262.00892 47767.254 47767.254 -166.499 -166.499 3000 -13898.712 -13898.712 -14027.822 -14027.822 249.7721 249.7721 47782.419 47782.419 6.8238744 6.8238744 Loop time of 598.442 on 1 procs for 1000 steps with 4000 atoms Performance: 0.144 ns/day, 166.234 hours/ns, 1.671 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 | 597.49 | 597.49 | 597.49 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14794 | 0.14794 | 0.14794 | 0.0 | 0.02 Output | 0.00022866 | 0.00022866 | 0.00022866 | 0.0 | 0.00 Modify | 0.70032 | 0.70032 | 0.70032 | 0.0 | 0.12 Other | | 0.1013 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534372 ave 534372 max 534372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534372 Ave neighs/atom = 133.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13898.712 -13898.712 -14027.822 -14027.822 249.7721 249.7721 47782.419 47782.419 6.8238744 6.8238744 4000 -13901.379 -13901.379 -14032.297 -14032.297 253.27068 253.27068 47773.34 47773.34 -63.519883 -63.519883 Loop time of 600.272 on 1 procs for 1000 steps with 4000 atoms Performance: 0.144 ns/day, 166.742 hours/ns, 1.666 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 | 599.32 | 599.32 | 599.32 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14976 | 0.14976 | 0.14976 | 0.0 | 0.02 Output | 0.00027105 | 0.00027105 | 0.00027105 | 0.0 | 0.00 Modify | 0.70409 | 0.70409 | 0.70409 | 0.0 | 0.12 Other | | 0.1017 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533516 ave 533516 max 533516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533516 Ave neighs/atom = 133.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13901.379 -13901.379 -14032.297 -14032.297 253.27068 253.27068 47773.34 47773.34 -63.519883 -63.519883 5000 -13897.519 -13897.519 -14029.964 -14029.964 256.22446 256.22446 47792.155 47792.155 -371.27958 -371.27958 Loop time of 598.173 on 1 procs for 1000 steps with 4000 atoms Performance: 0.144 ns/day, 166.159 hours/ns, 1.672 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 | 597.22 | 597.22 | 597.22 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14902 | 0.14902 | 0.14902 | 0.0 | 0.02 Output | 0.00019045 | 0.00019045 | 0.00019045 | 0.0 | 0.00 Modify | 0.7049 | 0.7049 | 0.7049 | 0.0 | 0.12 Other | | 0.101 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534134 ave 534134 max 534134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534134 Ave neighs/atom = 133.5335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.924077704267, Press = -9.59843791339866 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13897.519 -13897.519 -14029.964 -14029.964 256.22446 256.22446 47792.155 47792.155 -371.27958 -371.27958 6000 -13901.517 -13901.517 -14033.647 -14033.647 255.61449 255.61449 47796.376 47796.376 -819.3175 -819.3175 Loop time of 606.594 on 1 procs for 1000 steps with 4000 atoms Performance: 0.142 ns/day, 168.498 hours/ns, 1.649 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 | 605.6 | 605.6 | 605.6 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14997 | 0.14997 | 0.14997 | 0.0 | 0.02 Output | 0.00018932 | 0.00018932 | 0.00018932 | 0.0 | 0.00 Modify | 0.74159 | 0.74159 | 0.74159 | 0.0 | 0.12 Other | | 0.1023 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533820 ave 533820 max 533820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533820 Ave neighs/atom = 133.455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.764904761159, Press = -9.19278674473537 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13901.517 -13901.517 -14033.647 -14033.647 255.61449 255.61449 47796.376 47796.376 -819.3175 -819.3175 7000 -13899.584 -13899.584 -14029.289 -14029.289 250.92479 250.92479 47788.784 47788.784 -323.98952 -323.98952 Loop time of 607.67 on 1 procs for 1000 steps with 4000 atoms Performance: 0.142 ns/day, 168.539 hours/ns, 1.688 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 | 591.34 | 591.34 | 591.34 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15054 | 0.15054 | 0.15054 | 0.0 | 0.03 Output | 0.00019176 | 0.00019176 | 0.00019176 | 0.0 | 0.00 Modify | 0.74976 | 0.74976 | 0.74976 | 0.0 | 0.13 Other | | 0.102 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532140 ave 532140 max 532140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532140 Ave neighs/atom = 133.035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.19396504829, Press = 19.8017944757917 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13859.218 -13859.218 -14011.08 -14011.08 293.78647 293.78647 47785.286 47785.286 2006.1272 2006.1272 8000 -13856.71 -13856.71 -14009.493 -14009.493 295.56961 295.56961 47899.769 47899.769 -1116.363 -1116.363 Loop time of 591.805 on 1 procs for 1000 steps with 4000 atoms Performance: 0.146 ns/day, 164.390 hours/ns, 1.690 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 | 590.81 | 590.81 | 590.81 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14984 | 0.14984 | 0.14984 | 0.0 | 0.03 Output | 0.00018819 | 0.00018819 | 0.00018819 | 0.0 | 0.00 Modify | 0.7454 | 0.7454 | 0.7454 | 0.0 | 0.13 Other | | 0.1016 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532868 ave 532868 max 532868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532868 Ave neighs/atom = 133.217 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.168084477362, Press = -3.63759470964242 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13856.71 -13856.71 -14009.493 -14009.493 295.56961 295.56961 47899.769 47899.769 -1116.363 -1116.363 9000 -13862.315 -13862.315 -14011.623 -14011.623 288.8467 288.8467 47826.962 47826.962 758.13633 758.13633 Loop time of 589.232 on 1 procs for 1000 steps with 4000 atoms Performance: 0.147 ns/day, 163.676 hours/ns, 1.697 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 | 588.24 | 588.24 | 588.24 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14902 | 0.14902 | 0.14902 | 0.0 | 0.03 Output | 0.0001885 | 0.0001885 | 0.0001885 | 0.0 | 0.00 Modify | 0.73663 | 0.73663 | 0.73663 | 0.0 | 0.13 Other | | 0.1022 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532290 ave 532290 max 532290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532290 Ave neighs/atom = 133.0725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.507354752476, Press = 7.10388952301606 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13862.315 -13862.315 -14011.623 -14011.623 288.8467 288.8467 47826.962 47826.962 758.13633 758.13633 10000 -13857.232 -13857.232 -14008.766 -14008.766 293.1535 293.1535 47876.006 47876.006 -326.41554 -326.41554 Loop time of 590.636 on 1 procs for 1000 steps with 4000 atoms Performance: 0.146 ns/day, 164.066 hours/ns, 1.693 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 | 589.64 | 589.64 | 589.64 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14909 | 0.14909 | 0.14909 | 0.0 | 0.03 Output | 0.00018989 | 0.00018989 | 0.00018989 | 0.0 | 0.00 Modify | 0.74344 | 0.74344 | 0.74344 | 0.0 | 0.13 Other | | 0.1018 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532888 ave 532888 max 532888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532888 Ave neighs/atom = 133.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.393538231922, Press = -2.86592095835632 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13857.232 -13857.232 -14008.766 -14008.766 293.1535 293.1535 47876.006 47876.006 -326.41554 -326.41554 11000 -13861.762 -13861.762 -14010.754 -14010.754 288.23626 288.23626 47840.953 47840.953 408.43911 408.43911 Loop time of 594.643 on 1 procs for 1000 steps with 4000 atoms Performance: 0.145 ns/day, 165.179 hours/ns, 1.682 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 | 593.64 | 593.64 | 593.64 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15152 | 0.15152 | 0.15152 | 0.0 | 0.03 Output | 0.0002427 | 0.0002427 | 0.0002427 | 0.0 | 0.00 Modify | 0.74943 | 0.74943 | 0.74943 | 0.0 | 0.13 Other | | 0.1027 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532394 ave 532394 max 532394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532394 Ave neighs/atom = 133.0985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.053489628658, Press = 5.40882493333585 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13861.762 -13861.762 -14010.754 -14010.754 288.23626 288.23626 47840.953 47840.953 408.43911 408.43911 12000 -13859.681 -13859.681 -14009.962 -14009.962 290.72869 290.72869 47870.415 47870.415 -346.7697 -346.7697 Loop time of 591.538 on 1 procs for 1000 steps with 4000 atoms Performance: 0.146 ns/day, 164.316 hours/ns, 1.691 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 | 590.55 | 590.55 | 590.55 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14969 | 0.14969 | 0.14969 | 0.0 | 0.03 Output | 0.00018969 | 0.00018969 | 0.00018969 | 0.0 | 0.00 Modify | 0.74181 | 0.74181 | 0.74181 | 0.0 | 0.13 Other | | 0.1005 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532762 ave 532762 max 532762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532762 Ave neighs/atom = 133.1905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.962924683854, Press = -7.34461208848659 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13859.681 -13859.681 -14009.962 -14009.962 290.72869 290.72869 47870.415 47870.415 -346.7697 -346.7697 13000 -13858.455 -13858.455 -14008.254 -14008.254 289.79564 289.79564 47859.489 47859.489 145.82843 145.82843 Loop time of 584.61 on 1 procs for 1000 steps with 4000 atoms Performance: 0.148 ns/day, 162.392 hours/ns, 1.711 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 | 583.62 | 583.62 | 583.62 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14928 | 0.14928 | 0.14928 | 0.0 | 0.03 Output | 0.00018542 | 0.00018542 | 0.00018542 | 0.0 | 0.00 Modify | 0.73997 | 0.73997 | 0.73997 | 0.0 | 0.13 Other | | 0.1015 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532452 ave 532452 max 532452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532452 Ave neighs/atom = 133.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897083497049, Press = 11.1083566965881 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13858.455 -13858.455 -14008.254 -14008.254 289.79564 289.79564 47859.489 47859.489 145.82843 145.82843 14000 -13864.035 -13864.035 -14014.619 -14014.619 291.31433 291.31433 47832.151 47832.151 327.66777 327.66777 Loop time of 584.68 on 1 procs for 1000 steps with 4000 atoms Performance: 0.148 ns/day, 162.411 hours/ns, 1.710 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 | 583.69 | 583.69 | 583.69 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15059 | 0.15059 | 0.15059 | 0.0 | 0.03 Output | 0.00042706 | 0.00042706 | 0.00042706 | 0.0 | 0.00 Modify | 0.74167 | 0.74167 | 0.74167 | 0.0 | 0.13 Other | | 0.1025 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532330 ave 532330 max 532330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532330 Ave neighs/atom = 133.0825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.811971024533, Press = -3.67557657950436 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13864.035 -13864.035 -14014.619 -14014.619 291.31433 291.31433 47832.151 47832.151 327.66777 327.66777 15000 -13856.56 -13856.56 -14007.282 -14007.282 291.58254 291.58254 47884.557 47884.557 -460.16628 -460.16628 Loop time of 593.217 on 1 procs for 1000 steps with 4000 atoms Performance: 0.146 ns/day, 164.783 hours/ns, 1.686 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 | 592.22 | 592.22 | 592.22 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1503 | 0.1503 | 0.1503 | 0.0 | 0.03 Output | 0.00023722 | 0.00023722 | 0.00023722 | 0.0 | 0.00 Modify | 0.7431 | 0.7431 | 0.7431 | 0.0 | 0.13 Other | | 0.1017 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532972 ave 532972 max 532972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532972 Ave neighs/atom = 133.243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.706901283434, Press = 4.05837310926772 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13856.56 -13856.56 -14007.282 -14007.282 291.58254 291.58254 47884.557 47884.557 -460.16628 -460.16628 16000 -13860.032 -13860.032 -14012.85 -14012.85 295.63736 295.63736 47832.729 47832.729 570.2089 570.2089 Loop time of 588.121 on 1 procs for 1000 steps with 4000 atoms Performance: 0.147 ns/day, 163.367 hours/ns, 1.700 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 | 587.14 | 587.14 | 587.14 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14834 | 0.14834 | 0.14834 | 0.0 | 0.03 Output | 0.00019266 | 0.00019266 | 0.00019266 | 0.0 | 0.00 Modify | 0.73277 | 0.73277 | 0.73277 | 0.0 | 0.12 Other | | 0.101 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532278 ave 532278 max 532278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532278 Ave neighs/atom = 133.0695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.70680039135, Press = -1.52686379654876 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13860.032 -13860.032 -14012.85 -14012.85 295.63736 295.63736 47832.729 47832.729 570.2089 570.2089 17000 -13859.915 -13859.915 -14011.184 -14011.184 292.63923 292.63923 47893.602 47893.602 -1132.2282 -1132.2282 Loop time of 586.27 on 1 procs for 1000 steps with 4000 atoms Performance: 0.147 ns/day, 162.853 hours/ns, 1.706 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 | 585.29 | 585.29 | 585.29 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14864 | 0.14864 | 0.14864 | 0.0 | 0.03 Output | 0.00019277 | 0.00019277 | 0.00019277 | 0.0 | 0.00 Modify | 0.7299 | 0.7299 | 0.7299 | 0.0 | 0.12 Other | | 0.1014 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532848 ave 532848 max 532848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532848 Ave neighs/atom = 133.212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.547484256687, Press = 2.33221629546658 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13859.915 -13859.915 -14011.184 -14011.184 292.63923 292.63923 47893.602 47893.602 -1132.2282 -1132.2282 18000 -13861.768 -13861.768 -14013.311 -14013.311 293.16955 293.16955 47757.41 47757.41 2589.0046 2589.0046 Loop time of 588.41 on 1 procs for 1000 steps with 4000 atoms Performance: 0.147 ns/day, 163.447 hours/ns, 1.699 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 | 587.42 | 587.42 | 587.42 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14874 | 0.14874 | 0.14874 | 0.0 | 0.03 Output | 0.00019446 | 0.00019446 | 0.00019446 | 0.0 | 0.00 Modify | 0.74312 | 0.74312 | 0.74312 | 0.0 | 0.13 Other | | 0.1016 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532258 ave 532258 max 532258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532258 Ave neighs/atom = 133.0645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.582442514838, Press = -0.750162409726892 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13861.768 -13861.768 -14013.311 -14013.311 293.16955 293.16955 47757.41 47757.41 2589.0046 2589.0046 19000 -13857.926 -13857.926 -14007.201 -14007.201 288.78372 288.78372 47941.466 47941.466 -2151.2622 -2151.2622 Loop time of 584.886 on 1 procs for 1000 steps with 4000 atoms Performance: 0.148 ns/day, 162.468 hours/ns, 1.710 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 | 583.9 | 583.9 | 583.9 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14783 | 0.14783 | 0.14783 | 0.0 | 0.03 Output | 0.00019192 | 0.00019192 | 0.00019192 | 0.0 | 0.00 Modify | 0.73425 | 0.73425 | 0.73425 | 0.0 | 0.13 Other | | 0.1007 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532898 ave 532898 max 532898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532898 Ave neighs/atom = 133.2245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.718627465119, Press = 1.46593811360352 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13857.926 -13857.926 -14007.201 -14007.201 288.78372 288.78372 47941.466 47941.466 -2151.2622 -2151.2622 20000 -13860.902 -13860.902 -14013.346 -14013.346 294.91435 294.91435 47790.444 47790.444 1719.7526 1719.7526 Loop time of 578.774 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 160.771 hours/ns, 1.728 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 | 577.81 | 577.81 | 577.81 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14691 | 0.14691 | 0.14691 | 0.0 | 0.03 Output | 0.00023591 | 0.00023591 | 0.00023591 | 0.0 | 0.00 Modify | 0.71979 | 0.71979 | 0.71979 | 0.0 | 0.12 Other | | 0.0999 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531850 ave 531850 max 531850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531850 Ave neighs/atom = 132.9625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.717562410189, Press = 1.33951967772428 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13860.902 -13860.902 -14013.346 -14013.346 294.91435 294.91435 47790.444 47790.444 1719.7526 1719.7526 21000 -13859.529 -13859.529 -14008.676 -14008.676 288.53613 288.53613 47895.678 47895.678 -973.4623 -973.4623 Loop time of 580.832 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 161.342 hours/ns, 1.722 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 | 579.86 | 579.86 | 579.86 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14798 | 0.14798 | 0.14798 | 0.0 | 0.03 Output | 0.00018619 | 0.00018619 | 0.00018619 | 0.0 | 0.00 Modify | 0.72551 | 0.72551 | 0.72551 | 0.0 | 0.12 Other | | 0.1006 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532766 ave 532766 max 532766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532766 Ave neighs/atom = 133.1915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.710368321925, Press = -0.713065511204847 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13859.529 -13859.529 -14008.676 -14008.676 288.53613 288.53613 47895.678 47895.678 -973.4623 -973.4623 22000 -13863.186 -13863.186 -14013.364 -14013.364 290.52991 290.52991 47818.009 47818.009 833.90531 833.90531 Loop time of 582.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.148 ns/day, 161.736 hours/ns, 1.717 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 | 581.27 | 581.27 | 581.27 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1484 | 0.1484 | 0.1484 | 0.0 | 0.03 Output | 0.00018975 | 0.00018975 | 0.00018975 | 0.0 | 0.00 Modify | 0.73278 | 0.73278 | 0.73278 | 0.0 | 0.13 Other | | 0.101 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532356 ave 532356 max 532356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532356 Ave neighs/atom = 133.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.741557653732, Press = 2.46595589695305 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13863.186 -13863.186 -14013.364 -14013.364 290.52991 290.52991 47818.009 47818.009 833.90531 833.90531 23000 -13855.99 -13855.99 -14007.048 -14007.048 292.23301 292.23301 47896.002 47896.002 -829.94705 -829.94705 Loop time of 580.443 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 161.234 hours/ns, 1.723 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 | 579.47 | 579.47 | 579.47 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14745 | 0.14745 | 0.14745 | 0.0 | 0.03 Output | 0.00018865 | 0.00018865 | 0.00018865 | 0.0 | 0.00 Modify | 0.72617 | 0.72617 | 0.72617 | 0.0 | 0.13 Other | | 0.1003 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532884 ave 532884 max 532884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532884 Ave neighs/atom = 133.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.731055516626, Press = -0.842421513071638 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13855.99 -13855.99 -14007.048 -14007.048 292.23301 292.23301 47896.002 47896.002 -829.94705 -829.94705 24000 -13860.436 -13860.436 -14010.966 -14010.966 291.2106 291.2106 47800.505 47800.505 1501.4371 1501.4371 Loop time of 587.317 on 1 procs for 1000 steps with 4000 atoms Performance: 0.147 ns/day, 163.144 hours/ns, 1.703 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 | 586.33 | 586.33 | 586.33 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14871 | 0.14871 | 0.14871 | 0.0 | 0.03 Output | 0.00019074 | 0.00019074 | 0.00019074 | 0.0 | 0.00 Modify | 0.73837 | 0.73837 | 0.73837 | 0.0 | 0.13 Other | | 0.1015 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532030 ave 532030 max 532030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532030 Ave neighs/atom = 133.0075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.746479125285, Press = 3.73492562430717 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13860.436 -13860.436 -14010.966 -14010.966 291.2106 291.2106 47800.505 47800.505 1501.4371 1501.4371 25000 -13861.981 -13861.981 -14012.002 -14012.002 290.22712 290.22712 47896.816 47896.816 -1262.9103 -1262.9103 Loop time of 586.923 on 1 procs for 1000 steps with 4000 atoms Performance: 0.147 ns/day, 163.034 hours/ns, 1.704 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 | 585.93 | 585.93 | 585.93 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14917 | 0.14917 | 0.14917 | 0.0 | 0.03 Output | 0.00024282 | 0.00024282 | 0.00024282 | 0.0 | 0.00 Modify | 0.73841 | 0.73841 | 0.73841 | 0.0 | 0.13 Other | | 0.1015 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532822 ave 532822 max 532822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532822 Ave neighs/atom = 133.2055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.801130681338, Press = -2.33387688773117 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13861.981 -13861.981 -14012.002 -14012.002 290.22712 290.22712 47896.816 47896.816 -1262.9103 -1262.9103 26000 -13857.656 -13857.656 -14009.568 -14009.568 293.88498 293.88498 47836.687 47836.687 694.39535 694.39535 Loop time of 584.813 on 1 procs for 1000 steps with 4000 atoms Performance: 0.148 ns/day, 162.448 hours/ns, 1.710 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 | 583.84 | 583.84 | 583.84 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14823 | 0.14823 | 0.14823 | 0.0 | 0.03 Output | 0.00030328 | 0.00030328 | 0.00030328 | 0.0 | 0.00 Modify | 0.72287 | 0.72287 | 0.72287 | 0.0 | 0.12 Other | | 0.1006 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532508 ave 532508 max 532508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532508 Ave neighs/atom = 133.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.855026375378, Press = 2.51639977031781 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13857.656 -13857.656 -14009.568 -14009.568 293.88498 293.88498 47836.687 47836.687 694.39535 694.39535 27000 -13856.567 -13856.567 -14008.974 -14008.974 294.84151 294.84151 47865.532 47865.532 -84.321424 -84.321424 Loop time of 584.255 on 1 procs for 1000 steps with 4000 atoms Performance: 0.148 ns/day, 162.293 hours/ns, 1.712 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 | 583.28 | 583.28 | 583.28 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14624 | 0.14624 | 0.14624 | 0.0 | 0.03 Output | 0.00019245 | 0.00019245 | 0.00019245 | 0.0 | 0.00 Modify | 0.72771 | 0.72771 | 0.72771 | 0.0 | 0.12 Other | | 0.1005 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532480 ave 532480 max 532480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532480 Ave neighs/atom = 133.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.916459093777, Press = -0.83279463765114 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13856.567 -13856.567 -14008.974 -14008.974 294.84151 294.84151 47865.532 47865.532 -84.321424 -84.321424 28000 -13861.361 -13861.361 -14011.644 -14011.644 290.73287 290.73287 47852.876 47852.876 -35.225567 -35.225567 Loop time of 579.867 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 161.074 hours/ns, 1.725 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 | 578.89 | 578.89 | 578.89 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14832 | 0.14832 | 0.14832 | 0.0 | 0.03 Output | 0.00019247 | 0.00019247 | 0.00019247 | 0.0 | 0.00 Modify | 0.73094 | 0.73094 | 0.73094 | 0.0 | 0.13 Other | | 0.1011 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532222 ave 532222 max 532222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532222 Ave neighs/atom = 133.0555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.950944513669, Press = 1.57933449735182 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13861.361 -13861.361 -14011.644 -14011.644 290.73287 290.73287 47852.876 47852.876 -35.225567 -35.225567 29000 -13857.527 -13857.527 -14011.329 -14011.329 297.54126 297.54126 47852.332 47852.332 106.28625 106.28625 Loop time of 574.152 on 1 procs for 1000 steps with 4000 atoms Performance: 0.150 ns/day, 159.487 hours/ns, 1.742 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 573.2 | 573.2 | 573.2 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14545 | 0.14545 | 0.14545 | 0.0 | 0.03 Output | 0.00019861 | 0.00019861 | 0.00019861 | 0.0 | 0.00 Modify | 0.71107 | 0.71107 | 0.71107 | 0.0 | 0.12 Other | | 0.09987 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532538 ave 532538 max 532538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532538 Ave neighs/atom = 133.1345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.906854896682, Press = -0.922998372421192 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13857.527 -13857.527 -14011.329 -14011.329 297.54126 297.54126 47852.332 47852.332 106.28625 106.28625 30000 -13865.922 -13865.922 -14014.148 -14014.148 286.75414 286.75414 47870.825 47870.825 -787.30043 -787.30043 Loop time of 572.079 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 158.911 hours/ns, 1.748 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 | 571.12 | 571.12 | 571.12 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14772 | 0.14772 | 0.14772 | 0.0 | 0.03 Output | 0.00019333 | 0.00019333 | 0.00019333 | 0.0 | 0.00 Modify | 0.70869 | 0.70869 | 0.70869 | 0.0 | 0.12 Other | | 0.09928 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532508 ave 532508 max 532508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532508 Ave neighs/atom = 133.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.847112736807, Press = 2.82046633808321 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13865.922 -13865.922 -14014.148 -14014.148 286.75414 286.75414 47870.825 47870.825 -787.30043 -787.30043 31000 -13858.731 -13858.731 -14009.263 -14009.263 291.21491 291.21491 47775.87 47775.87 2414.0627 2414.0627 Loop time of 571.162 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 158.656 hours/ns, 1.751 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 570.2 | 570.2 | 570.2 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14643 | 0.14643 | 0.14643 | 0.0 | 0.03 Output | 0.00019377 | 0.00019377 | 0.00019377 | 0.0 | 0.00 Modify | 0.71143 | 0.71143 | 0.71143 | 0.0 | 0.12 Other | | 0.09953 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532608 ave 532608 max 532608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532608 Ave neighs/atom = 133.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.832786262708, Press = -2.93686296354887 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13858.731 -13858.731 -14009.263 -14009.263 291.21491 291.21491 47775.87 47775.87 2414.0627 2414.0627 32000 -13860.101 -13860.101 -14010.093 -14010.093 290.17023 290.17023 47886.228 47886.228 -851.77379 -851.77379 Loop time of 579.221 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 160.895 hours/ns, 1.726 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 | 578.25 | 578.25 | 578.25 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14833 | 0.14833 | 0.14833 | 0.0 | 0.03 Output | 0.00019426 | 0.00019426 | 0.00019426 | 0.0 | 0.00 Modify | 0.72444 | 0.72444 | 0.72444 | 0.0 | 0.13 Other | | 0.09978 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532798 ave 532798 max 532798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532798 Ave neighs/atom = 133.1995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.821397759192, Press = 1.86878160023442 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13860.101 -13860.101 -14010.093 -14010.093 290.17023 290.17023 47886.228 47886.228 -851.77379 -851.77379 33000 -13864.175 -13864.175 -14013.935 -14013.935 289.72 289.72 47818.028 47818.028 760.35947 760.35947 Loop time of 577.971 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 160.548 hours/ns, 1.730 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 | 577 | 577 | 577 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14848 | 0.14848 | 0.14848 | 0.0 | 0.03 Output | 0.00024207 | 0.00024207 | 0.00024207 | 0.0 | 0.00 Modify | 0.72542 | 0.72542 | 0.72542 | 0.0 | 0.13 Other | | 0.1 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532296 ave 532296 max 532296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532296 Ave neighs/atom = 133.074 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.805747173604, Press = -0.197479520818982 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13864.175 -13864.175 -14013.935 -14013.935 289.72 289.72 47818.028 47818.028 760.35947 760.35947 34000 -13857.584 -13857.584 -14010.399 -14010.399 295.62994 295.62994 47900.171 47900.171 -1174.6454 -1174.6454 Loop time of 577.817 on 1 procs for 1000 steps with 4000 atoms Performance: 0.150 ns/day, 160.505 hours/ns, 1.731 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 | 576.85 | 576.85 | 576.85 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14699 | 0.14699 | 0.14699 | 0.0 | 0.03 Output | 0.0002421 | 0.0002421 | 0.0002421 | 0.0 | 0.00 Modify | 0.71793 | 0.71793 | 0.71793 | 0.0 | 0.12 Other | | 0.1001 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532970 ave 532970 max 532970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532970 Ave neighs/atom = 133.2425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.757866837958, Press = 1.46400234787405 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13857.584 -13857.584 -14010.399 -14010.399 295.62994 295.62994 47900.171 47900.171 -1174.6454 -1174.6454 35000 -13861.205 -13861.205 -14009.233 -14009.233 286.36941 286.36941 47783.518 47783.518 2201.4132 2201.4132 Loop time of 571.99 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 158.886 hours/ns, 1.748 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 | 571.03 | 571.03 | 571.03 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1454 | 0.1454 | 0.1454 | 0.0 | 0.03 Output | 0.00026255 | 0.00026255 | 0.00026255 | 0.0 | 0.00 Modify | 0.71189 | 0.71189 | 0.71189 | 0.0 | 0.12 Other | | 0.09936 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532202 ave 532202 max 532202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532202 Ave neighs/atom = 133.0505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.736854092033, Press = 0.0493546014775512 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13861.205 -13861.205 -14009.233 -14009.233 286.36941 286.36941 47783.518 47783.518 2201.4132 2201.4132 36000 -13856.594 -13856.594 -14010.336 -14010.336 297.42382 297.42382 47927.828 47927.828 -1929.0664 -1929.0664 Loop time of 572.952 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 159.153 hours/ns, 1.745 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 | 572 | 572 | 572 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14415 | 0.14415 | 0.14415 | 0.0 | 0.03 Output | 0.00019013 | 0.00019013 | 0.00019013 | 0.0 | 0.00 Modify | 0.7061 | 0.7061 | 0.7061 | 0.0 | 0.12 Other | | 0.09932 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532992 ave 532992 max 532992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532992 Ave neighs/atom = 133.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.702013169969, Press = 0.669651709526276 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13856.594 -13856.594 -14010.336 -14010.336 297.42382 297.42382 47927.828 47927.828 -1929.0664 -1929.0664 37000 -13860.334 -13860.334 -14009.856 -14009.856 289.26209 289.26209 47815.789 47815.789 1281.5856 1281.5856 Loop time of 583.798 on 1 procs for 1000 steps with 4000 atoms Performance: 0.148 ns/day, 162.166 hours/ns, 1.713 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 | 582.81 | 582.81 | 582.81 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14896 | 0.14896 | 0.14896 | 0.0 | 0.03 Output | 0.00024586 | 0.00024586 | 0.00024586 | 0.0 | 0.00 Modify | 0.73496 | 0.73496 | 0.73496 | 0.0 | 0.13 Other | | 0.1018 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532092 ave 532092 max 532092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532092 Ave neighs/atom = 133.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.699650539168, Press = 0.736584841122188 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13860.334 -13860.334 -14009.856 -14009.856 289.26209 289.26209 47815.789 47815.789 1281.5856 1281.5856 38000 -13852.755 -13852.755 -14007.168 -14007.168 298.72307 298.72307 47887.243 47887.243 -446.43963 -446.43963 Loop time of 579.338 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 160.927 hours/ns, 1.726 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 | 578.36 | 578.36 | 578.36 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14834 | 0.14834 | 0.14834 | 0.0 | 0.03 Output | 0.000194 | 0.000194 | 0.000194 | 0.0 | 0.00 Modify | 0.72769 | 0.72769 | 0.72769 | 0.0 | 0.13 Other | | 0.1005 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532766 ave 532766 max 532766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532766 Ave neighs/atom = 133.1915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.750785496815, Press = 0.519037472314496 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13852.755 -13852.755 -14007.168 -14007.168 298.72307 298.72307 47887.243 47887.243 -446.43963 -446.43963 39000 -13859.487 -13859.487 -14010.562 -14010.562 292.26585 292.26585 47837.281 47837.281 596.83878 596.83878 Loop time of 575.553 on 1 procs for 1000 steps with 4000 atoms Performance: 0.150 ns/day, 159.876 hours/ns, 1.737 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 | 574.59 | 574.59 | 574.59 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14757 | 0.14757 | 0.14757 | 0.0 | 0.03 Output | 0.00018985 | 0.00018985 | 0.00018985 | 0.0 | 0.00 Modify | 0.71522 | 0.71522 | 0.71522 | 0.0 | 0.12 Other | | 0.09943 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532060 ave 532060 max 532060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532060 Ave neighs/atom = 133.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.773313087361, Press = 0.512405094114723 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13859.487 -13859.487 -14010.562 -14010.562 292.26585 292.26585 47837.281 47837.281 596.83878 596.83878 40000 -13863.658 -13863.658 -14010.927 -14010.927 284.90083 284.90083 47912.132 47912.132 -1695.2376 -1695.2376 Loop time of 580.098 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 161.138 hours/ns, 1.724 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 | 579.12 | 579.12 | 579.12 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1485 | 0.1485 | 0.1485 | 0.0 | 0.03 Output | 0.00019156 | 0.00019156 | 0.00019156 | 0.0 | 0.00 Modify | 0.73195 | 0.73195 | 0.73195 | 0.0 | 0.13 Other | | 0.1001 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532686 ave 532686 max 532686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532686 Ave neighs/atom = 133.1715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.766343644201, Press = 0.265326956316691 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13863.658 -13863.658 -14010.927 -14010.927 284.90083 284.90083 47912.132 47912.132 -1695.2376 -1695.2376 41000 -13857.884 -13857.884 -14011.761 -14011.761 297.6843 297.6843 47764.599 47764.599 2616.049 2616.049 Loop time of 579.253 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 160.904 hours/ns, 1.726 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 | 578.28 | 578.28 | 578.28 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14758 | 0.14758 | 0.14758 | 0.0 | 0.03 Output | 0.00026484 | 0.00026484 | 0.00026484 | 0.0 | 0.00 Modify | 0.72337 | 0.72337 | 0.72337 | 0.0 | 0.12 Other | | 0.09953 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532186 ave 532186 max 532186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532186 Ave neighs/atom = 133.0465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.758571596971, Press = 1.01355894738479 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13857.884 -13857.884 -14011.761 -14011.761 297.6843 297.6843 47764.599 47764.599 2616.049 2616.049 42000 -13853.056 -13853.056 -14009.461 -14009.461 302.5774 302.5774 47929.085 47929.085 -1792.4762 -1792.4762 Loop time of 575.838 on 1 procs for 1000 steps with 4000 atoms Performance: 0.150 ns/day, 159.955 hours/ns, 1.737 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 | 574.88 | 574.88 | 574.88 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14699 | 0.14699 | 0.14699 | 0.0 | 0.03 Output | 0.00019613 | 0.00019613 | 0.00019613 | 0.0 | 0.00 Modify | 0.71557 | 0.71557 | 0.71557 | 0.0 | 0.12 Other | | 0.1 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532902 ave 532902 max 532902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532902 Ave neighs/atom = 133.2255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.782550589318, Press = -0.111791577774917 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13853.056 -13853.056 -14009.461 -14009.461 302.5774 302.5774 47929.085 47929.085 -1792.4762 -1792.4762 43000 -13860.03 -13860.03 -14012.329 -14012.329 294.63349 294.63349 47834.584 47834.584 505.56011 505.56011 Loop time of 570.653 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 158.515 hours/ns, 1.752 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 | 569.69 | 569.69 | 569.69 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14547 | 0.14547 | 0.14547 | 0.0 | 0.03 Output | 0.00024433 | 0.00024433 | 0.00024433 | 0.0 | 0.00 Modify | 0.71369 | 0.71369 | 0.71369 | 0.0 | 0.13 Other | | 0.09902 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532236 ave 532236 max 532236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532236 Ave neighs/atom = 133.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.839184916865, Press = 0.962037604803649 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13860.03 -13860.03 -14012.329 -14012.329 294.63349 294.63349 47834.584 47834.584 505.56011 505.56011 44000 -13854.909 -13854.909 -14008.26 -14008.26 296.6693 296.6693 47889.504 47889.504 -641.72031 -641.72031 Loop time of 574.298 on 1 procs for 1000 steps with 4000 atoms Performance: 0.150 ns/day, 159.527 hours/ns, 1.741 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 | 573.33 | 573.33 | 573.33 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14631 | 0.14631 | 0.14631 | 0.0 | 0.03 Output | 0.00024562 | 0.00024562 | 0.00024562 | 0.0 | 0.00 Modify | 0.71849 | 0.71849 | 0.71849 | 0.0 | 0.13 Other | | 0.1007 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532802 ave 532802 max 532802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532802 Ave neighs/atom = 133.2005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89647240628, Press = -0.229847408542899 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13854.909 -13854.909 -14008.26 -14008.26 296.6693 296.6693 47889.504 47889.504 -641.72031 -641.72031 45000 -13856.374 -13856.374 -14006.864 -14006.864 291.1334 291.1334 47837.824 47837.824 935.69123 935.69123 Loop time of 580.268 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 161.186 hours/ns, 1.723 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 | 579.29 | 579.29 | 579.29 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14827 | 0.14827 | 0.14827 | 0.0 | 0.03 Output | 0.00019604 | 0.00019604 | 0.00019604 | 0.0 | 0.00 Modify | 0.72832 | 0.72832 | 0.72832 | 0.0 | 0.13 Other | | 0.1007 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532310 ave 532310 max 532310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532310 Ave neighs/atom = 133.0775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.898290005297, Press = 0.864460323902869 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13856.374 -13856.374 -14006.864 -14006.864 291.1334 291.1334 47837.824 47837.824 935.69123 935.69123 46000 -13865.509 -13865.509 -14011.511 -14011.511 282.45005 282.45005 47896.545 47896.545 -1296.6238 -1296.6238 Loop time of 573.395 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 159.276 hours/ns, 1.744 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 | 572.43 | 572.43 | 572.43 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14707 | 0.14707 | 0.14707 | 0.0 | 0.03 Output | 0.00025094 | 0.00025094 | 0.00025094 | 0.0 | 0.00 Modify | 0.71364 | 0.71364 | 0.71364 | 0.0 | 0.12 Other | | 0.09947 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532366 ave 532366 max 532366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532366 Ave neighs/atom = 133.0915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.864135328231, Press = -1.01186889209863 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13865.509 -13865.509 -14011.511 -14011.511 282.45005 282.45005 47896.545 47896.545 -1296.6238 -1296.6238 47000 -13858.548 -13858.548 -14011.2 -14011.2 295.31383 295.31383 47822.901 47822.901 974.46508 974.46508 Loop time of 578.626 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 160.729 hours/ns, 1.728 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 | 577.65 | 577.65 | 577.65 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14716 | 0.14716 | 0.14716 | 0.0 | 0.03 Output | 0.00019235 | 0.00019235 | 0.00019235 | 0.0 | 0.00 Modify | 0.72597 | 0.72597 | 0.72597 | 0.0 | 0.13 Other | | 0.1004 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532252 ave 532252 max 532252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532252 Ave neighs/atom = 133.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.843385645322, Press = 1.86454436375618 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13858.548 -13858.548 -14011.2 -14011.2 295.31383 295.31383 47822.901 47822.901 974.46508 974.46508 48000 -13860.758 -13860.758 -14011.548 -14011.548 291.71244 291.71244 47862.29 47862.29 -193.27172 -193.27172 Loop time of 578.049 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 160.569 hours/ns, 1.730 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 | 577.08 | 577.08 | 577.08 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14789 | 0.14789 | 0.14789 | 0.0 | 0.03 Output | 0.00019165 | 0.00019165 | 0.00019165 | 0.0 | 0.00 Modify | 0.71813 | 0.71813 | 0.71813 | 0.0 | 0.12 Other | | 0.09912 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532634 ave 532634 max 532634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532634 Ave neighs/atom = 133.1585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.853044859094, Press = -0.371230174877788 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13860.758 -13860.758 -14011.548 -14011.548 291.71244 291.71244 47862.29 47862.29 -193.27172 -193.27172 49000 -13865.16 -13865.16 -14014.868 -14014.868 289.61949 289.61949 47846.913 47846.913 -118.40188 -118.40188 Loop time of 573.913 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 159.420 hours/ns, 1.742 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 572.95 | 572.95 | 572.95 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14688 | 0.14688 | 0.14688 | 0.0 | 0.03 Output | 0.0002441 | 0.0002441 | 0.0002441 | 0.0 | 0.00 Modify | 0.71758 | 0.71758 | 0.71758 | 0.0 | 0.13 Other | | 0.09967 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532466 ave 532466 max 532466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532466 Ave neighs/atom = 133.1165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.855622913842, Press = 1.11447932222609 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13865.16 -13865.16 -14014.868 -14014.868 289.61949 289.61949 47846.913 47846.913 -118.40188 -118.40188 50000 -13858.584 -13858.584 -14010.606 -14010.606 294.09806 294.09806 47855.444 47855.444 103.25089 103.25089 Loop time of 573.614 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 159.337 hours/ns, 1.743 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 | 572.65 | 572.65 | 572.65 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14705 | 0.14705 | 0.14705 | 0.0 | 0.03 Output | 0.00019345 | 0.00019345 | 0.00019345 | 0.0 | 0.00 Modify | 0.71688 | 0.71688 | 0.71688 | 0.0 | 0.12 Other | | 0.09995 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532712 ave 532712 max 532712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532712 Ave neighs/atom = 133.178 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.817793990421, Press = -0.110002440105981 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13858.584 -13858.584 -14010.606 -14010.606 294.09806 294.09806 47855.444 47855.444 103.25089 103.25089 51000 -13860.004 -13860.004 -14009.712 -14009.712 289.62082 289.62082 47861.024 47861.024 1.1568516 1.1568516 Loop time of 577.547 on 1 procs for 1000 steps with 4000 atoms Performance: 0.150 ns/day, 160.430 hours/ns, 1.731 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 | 576.58 | 576.58 | 576.58 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14779 | 0.14779 | 0.14779 | 0.0 | 0.03 Output | 0.00019661 | 0.00019661 | 0.00019661 | 0.0 | 0.00 Modify | 0.72069 | 0.72069 | 0.72069 | 0.0 | 0.12 Other | | 0.1003 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532474 ave 532474 max 532474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532474 Ave neighs/atom = 133.1185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.827353286664, Press = 0.702505556449167 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13860.004 -13860.004 -14009.712 -14009.712 289.62082 289.62082 47861.024 47861.024 1.1568516 1.1568516 52000 -13854.944 -13854.944 -14007.026 -14007.026 294.21278 294.21278 47845.507 47845.507 760.55864 760.55864 Loop time of 573.93 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 159.425 hours/ns, 1.742 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 | 572.97 | 572.97 | 572.97 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14625 | 0.14625 | 0.14625 | 0.0 | 0.03 Output | 0.0023773 | 0.0023773 | 0.0023773 | 0.0 | 0.00 Modify | 0.71251 | 0.71251 | 0.71251 | 0.0 | 0.12 Other | | 0.09913 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532486 ave 532486 max 532486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532486 Ave neighs/atom = 133.1215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.836618315453, Press = -0.384058139782011 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13854.944 -13854.944 -14007.026 -14007.026 294.21278 294.21278 47845.507 47845.507 760.55864 760.55864 53000 -13860.175 -13860.175 -14011.249 -14011.249 292.26288 292.26288 47907.494 47907.494 -1498.3593 -1498.3593 Loop time of 581.506 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 161.529 hours/ns, 1.720 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 | 580.53 | 580.53 | 580.53 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14825 | 0.14825 | 0.14825 | 0.0 | 0.03 Output | 0.00024301 | 0.00024301 | 0.00024301 | 0.0 | 0.00 Modify | 0.72531 | 0.72531 | 0.72531 | 0.0 | 0.12 Other | | 0.1001 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532238 ave 532238 max 532238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532238 Ave neighs/atom = 133.0595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.855170186314, Press = 1.1296155712635 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13860.175 -13860.175 -14011.249 -14011.249 292.26288 292.26288 47907.494 47907.494 -1498.3593 -1498.3593 54000 -13855.671 -13855.671 -14008.94 -14008.94 296.50921 296.50921 47808.844 47808.844 1632.1002 1632.1002 Loop time of 574.069 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 159.464 hours/ns, 1.742 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 573.11 | 573.11 | 573.11 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14655 | 0.14655 | 0.14655 | 0.0 | 0.03 Output | 0.00019222 | 0.00019222 | 0.00019222 | 0.0 | 0.00 Modify | 0.71588 | 0.71588 | 0.71588 | 0.0 | 0.12 Other | | 0.09924 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532214 ave 532214 max 532214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532214 Ave neighs/atom = 133.0535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.901643133452, Press = -0.2550547223713 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13855.671 -13855.671 -14008.94 -14008.94 296.50921 296.50921 47808.844 47808.844 1632.1002 1632.1002 55000 -13859.245 -13859.245 -14008.35 -14008.35 288.45359 288.45359 47897.883 47897.883 -978.46118 -978.46118 Loop time of 579.939 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 161.094 hours/ns, 1.724 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 578.97 | 578.97 | 578.97 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.148 | 0.148 | 0.148 | 0.0 | 0.03 Output | 0.00019133 | 0.00019133 | 0.00019133 | 0.0 | 0.00 Modify | 0.72491 | 0.72491 | 0.72491 | 0.0 | 0.12 Other | | 0.1004 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532692 ave 532692 max 532692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532692 Ave neighs/atom = 133.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.91313059165, Press = 0.806708400122872 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13859.245 -13859.245 -14008.35 -14008.35 288.45359 288.45359 47897.883 47897.883 -978.46118 -978.46118 56000 -13854.552 -13854.552 -14009.949 -14009.949 300.62712 300.62712 47840.687 47840.687 604.19381 604.19381 Loop time of 583.958 on 1 procs for 1000 steps with 4000 atoms Performance: 0.148 ns/day, 162.210 hours/ns, 1.712 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 | 582.98 | 582.98 | 582.98 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14791 | 0.14791 | 0.14791 | 0.0 | 0.03 Output | 0.00019377 | 0.00019377 | 0.00019377 | 0.0 | 0.00 Modify | 0.72786 | 0.72786 | 0.72786 | 0.0 | 0.12 Other | | 0.1 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532342 ave 532342 max 532342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532342 Ave neighs/atom = 133.0855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.961748862286, Press = 0.380225196759411 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13854.552 -13854.552 -14009.949 -14009.949 300.62712 300.62712 47840.687 47840.687 604.19381 604.19381 57000 -13860.812 -13860.812 -14011.564 -14011.564 291.63952 291.63952 47884.176 47884.176 -856.23271 -856.23271 Loop time of 581.93 on 1 procs for 1000 steps with 4000 atoms Performance: 0.148 ns/day, 161.647 hours/ns, 1.718 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 | 580.95 | 580.95 | 580.95 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1486 | 0.1486 | 0.1486 | 0.0 | 0.03 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.72724 | 0.72724 | 0.72724 | 0.0 | 0.12 Other | | 0.1003 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532598 ave 532598 max 532598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532598 Ave neighs/atom = 133.1495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.983427827502, Press = 0.484382109891816 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13860.812 -13860.812 -14011.564 -14011.564 291.63952 291.63952 47884.176 47884.176 -856.23271 -856.23271 58000 -13860.611 -13860.611 -14011.869 -14011.869 292.62013 292.62013 47810.408 47810.408 1229.1989 1229.1989 Loop time of 581.005 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 161.390 hours/ns, 1.721 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 | 580.03 | 580.03 | 580.03 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14849 | 0.14849 | 0.14849 | 0.0 | 0.03 Output | 0.00019126 | 0.00019126 | 0.00019126 | 0.0 | 0.00 Modify | 0.72755 | 0.72755 | 0.72755 | 0.0 | 0.13 Other | | 0.1006 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532298 ave 532298 max 532298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532298 Ave neighs/atom = 133.0745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.014044569033, Press = 0.287210662839122 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13860.611 -13860.611 -14011.869 -14011.869 292.62013 292.62013 47810.408 47810.408 1229.1989 1229.1989 59000 -13855.786 -13855.786 -14010.001 -14010.001 298.33959 298.33959 47913.697 47913.697 -1536.9398 -1536.9398 Loop time of 573.513 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 159.309 hours/ns, 1.744 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 | 572.55 | 572.55 | 572.55 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14521 | 0.14521 | 0.14521 | 0.0 | 0.03 Output | 0.00019221 | 0.00019221 | 0.00019221 | 0.0 | 0.00 Modify | 0.71679 | 0.71679 | 0.71679 | 0.0 | 0.12 Other | | 0.09994 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532636 ave 532636 max 532636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532636 Ave neighs/atom = 133.159 Neighbor list builds = 0 Dangerous builds = 0 47857.9811656255 LAMMPS calculation completed