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 = 4.0469996 4.0469996 4.0469996 Created orthogonal box = (0 0 0) to (40.469996 40.469996 40.469996) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.469996 40.469996 40.469996) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 66282.5901451204 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_958395190627_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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13297.144 -13297.144 -13428 -13428 253.15 253.15 66282.59 66282.59 2108.7003 2108.7003 1000 -13155.868 -13155.868 -13284.386 -13284.386 248.62644 248.62644 67380.13 67380.13 976.68505 976.68505 Loop time of 48.4271 on 1 procs for 1000 steps with 4000 atoms Performance: 1.784 ns/day, 13.452 hours/ns, 20.650 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.268 | 48.268 | 48.268 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022674 | 0.022674 | 0.022674 | 0.0 | 0.05 Output | 0.0002256 | 0.0002256 | 0.0002256 | 0.0 | 0.00 Modify | 0.12503 | 0.12503 | 0.12503 | 0.0 | 0.26 Other | | 0.01124 | | | 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: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13155.868 -13155.868 -13284.386 -13284.386 248.62644 248.62644 67380.13 67380.13 976.68505 976.68505 2000 -13166.267 -13166.267 -13295.802 -13295.802 250.59461 250.59461 67412.877 67412.877 -298.93257 -298.93257 Loop time of 51.5374 on 1 procs for 1000 steps with 4000 atoms Performance: 1.676 ns/day, 14.316 hours/ns, 19.403 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.38 | 51.38 | 51.38 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022721 | 0.022721 | 0.022721 | 0.0 | 0.04 Output | 8.4268e-05 | 8.4268e-05 | 8.4268e-05 | 0.0 | 0.00 Modify | 0.12291 | 0.12291 | 0.12291 | 0.0 | 0.24 Other | | 0.01126 | | | 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: 332392 ave 332392 max 332392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332392 Ave neighs/atom = 83.098 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13166.267 -13166.267 -13295.802 -13295.802 250.59461 250.59461 67412.877 67412.877 -298.93257 -298.93257 3000 -13163.668 -13163.668 -13292.796 -13292.796 249.80589 249.80589 67401.525 67401.525 77.172095 77.172095 Loop time of 50.9663 on 1 procs for 1000 steps with 4000 atoms Performance: 1.695 ns/day, 14.157 hours/ns, 19.621 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.814 | 50.814 | 50.814 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021929 | 0.021929 | 0.021929 | 0.0 | 0.04 Output | 5.9692e-05 | 5.9692e-05 | 5.9692e-05 | 0.0 | 0.00 Modify | 0.11956 | 0.11956 | 0.11956 | 0.0 | 0.23 Other | | 0.01081 | | | 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: 332492 ave 332492 max 332492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332492 Ave neighs/atom = 83.123 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13163.668 -13163.668 -13292.796 -13292.796 249.80589 249.80589 67401.525 67401.525 77.172095 77.172095 4000 -13160.716 -13160.716 -13292.446 -13292.446 254.84029 254.84029 67406.396 67406.396 79.568718 79.568718 Loop time of 50.9609 on 1 procs for 1000 steps with 4000 atoms Performance: 1.695 ns/day, 14.156 hours/ns, 19.623 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.809 | 50.809 | 50.809 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021834 | 0.021834 | 0.021834 | 0.0 | 0.04 Output | 4.0597e-05 | 4.0597e-05 | 4.0597e-05 | 0.0 | 0.00 Modify | 0.11895 | 0.11895 | 0.11895 | 0.0 | 0.23 Other | | 0.01073 | | | 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: 332434 ave 332434 max 332434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332434 Ave neighs/atom = 83.1085 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13160.716 -13160.716 -13292.446 -13292.446 254.84029 254.84029 67406.396 67406.396 79.568718 79.568718 5000 -13167.588 -13167.588 -13296.787 -13296.787 249.94378 249.94378 67381.584 67381.584 -58.35694 -58.35694 Loop time of 51.0378 on 1 procs for 1000 steps with 4000 atoms Performance: 1.693 ns/day, 14.177 hours/ns, 19.593 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.885 | 50.885 | 50.885 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021764 | 0.021764 | 0.021764 | 0.0 | 0.04 Output | 4.5996e-05 | 4.5996e-05 | 4.5996e-05 | 0.0 | 0.00 Modify | 0.1201 | 0.1201 | 0.1201 | 0.0 | 0.24 Other | | 0.01082 | | | 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: 332554 ave 332554 max 332554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332554 Ave neighs/atom = 83.1385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 250.048110193228, Press = 230.907402151494 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13167.588 -13167.588 -13296.787 -13296.787 249.94378 249.94378 67381.584 67381.584 -58.35694 -58.35694 6000 -13159.006 -13159.006 -13293.217 -13293.217 259.63981 259.63981 67420.716 67420.716 -123.98016 -123.98016 Loop time of 50.8991 on 1 procs for 1000 steps with 4000 atoms Performance: 1.697 ns/day, 14.139 hours/ns, 19.647 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.743 | 50.743 | 50.743 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021651 | 0.021651 | 0.021651 | 0.0 | 0.04 Output | 5.0635e-05 | 5.0635e-05 | 5.0635e-05 | 0.0 | 0.00 Modify | 0.12322 | 0.12322 | 0.12322 | 0.0 | 0.24 Other | | 0.01075 | | | 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: 332714 ave 332714 max 332714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332714 Ave neighs/atom = 83.1785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.674643229494, Press = 17.7890226166373 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13159.006 -13159.006 -13293.217 -13293.217 259.63981 259.63981 67420.716 67420.716 -123.98016 -123.98016 7000 -13167.049 -13167.049 -13294.87 -13294.87 247.27938 247.27938 67476.124 67476.124 -959.07033 -959.07033 Loop time of 51.0216 on 1 procs for 1000 steps with 4000 atoms Performance: 1.693 ns/day, 14.173 hours/ns, 19.600 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.865 | 50.865 | 50.865 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02172 | 0.02172 | 0.02172 | 0.0 | 0.04 Output | 4.797e-05 | 4.797e-05 | 4.797e-05 | 0.0 | 0.00 Modify | 0.12348 | 0.12348 | 0.12348 | 0.0 | 0.24 Other | | 0.01082 | | | 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: 332542 ave 332542 max 332542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332542 Ave neighs/atom = 83.1355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.971122954734, Press = 0.432603108106327 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13167.049 -13167.049 -13294.87 -13294.87 247.27938 247.27938 67476.124 67476.124 -959.07033 -959.07033 8000 -13162.613 -13162.613 -13291.71 -13291.71 249.7471 249.7471 67425.421 67425.421 -137.79208 -137.79208 Loop time of 50.9126 on 1 procs for 1000 steps with 4000 atoms Performance: 1.697 ns/day, 14.142 hours/ns, 19.642 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.758 | 50.758 | 50.758 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02171 | 0.02171 | 0.02171 | 0.0 | 0.04 Output | 4.7068e-05 | 4.7068e-05 | 4.7068e-05 | 0.0 | 0.00 Modify | 0.1226 | 0.1226 | 0.1226 | 0.0 | 0.24 Other | | 0.01069 | | | 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: 332342 ave 332342 max 332342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332342 Ave neighs/atom = 83.0855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.778480096732, Press = -11.6339225603167 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13162.613 -13162.613 -13291.71 -13291.71 249.7471 249.7471 67425.421 67425.421 -137.79208 -137.79208 9000 -13161.986 -13161.986 -13293.553 -13293.553 254.52569 254.52569 67330.398 67330.398 839.99977 839.99977 Loop time of 50.8428 on 1 procs for 1000 steps with 4000 atoms Performance: 1.699 ns/day, 14.123 hours/ns, 19.668 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.689 | 50.689 | 50.689 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021568 | 0.021568 | 0.021568 | 0.0 | 0.04 Output | 4.841e-05 | 4.841e-05 | 4.841e-05 | 0.0 | 0.00 Modify | 0.12203 | 0.12203 | 0.12203 | 0.0 | 0.24 Other | | 0.01064 | | | 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: 332482 ave 332482 max 332482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332482 Ave neighs/atom = 83.1205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.388983729138, Press = 0.159003776717414 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13161.986 -13161.986 -13293.553 -13293.553 254.52569 254.52569 67330.398 67330.398 839.99977 839.99977 10000 -13166.035 -13166.035 -13295.792 -13295.792 251.02264 251.02264 67342.586 67342.586 471.26167 471.26167 Loop time of 50.8523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.699 ns/day, 14.126 hours/ns, 19.665 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.698 | 50.698 | 50.698 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021769 | 0.021769 | 0.021769 | 0.0 | 0.04 Output | 3.3683e-05 | 3.3683e-05 | 3.3683e-05 | 0.0 | 0.00 Modify | 0.12213 | 0.12213 | 0.12213 | 0.0 | 0.24 Other | | 0.01058 | | | 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: 332778 ave 332778 max 332778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332778 Ave neighs/atom = 83.1945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.420743365008, Press = 3.111455596955 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13166.035 -13166.035 -13295.792 -13295.792 251.02264 251.02264 67342.586 67342.586 471.26167 471.26167 11000 -13161.688 -13161.688 -13295.199 -13295.199 258.2857 258.2857 67414.282 67414.282 -182.6698 -182.6698 Loop time of 50.7993 on 1 procs for 1000 steps with 4000 atoms Performance: 1.701 ns/day, 14.111 hours/ns, 19.685 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.645 | 50.645 | 50.645 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021562 | 0.021562 | 0.021562 | 0.0 | 0.04 Output | 5.1337e-05 | 5.1337e-05 | 5.1337e-05 | 0.0 | 0.00 Modify | 0.12215 | 0.12215 | 0.12215 | 0.0 | 0.24 Other | | 0.01059 | | | 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: 332738 ave 332738 max 332738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332738 Ave neighs/atom = 83.1845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.37239925087, Press = 4.15919006176801 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13161.688 -13161.688 -13295.199 -13295.199 258.2857 258.2857 67414.282 67414.282 -182.6698 -182.6698 12000 -13164.937 -13164.937 -13295.895 -13295.895 253.34764 253.34764 67379.292 67379.292 109.8914 109.8914 Loop time of 50.8033 on 1 procs for 1000 steps with 4000 atoms Performance: 1.701 ns/day, 14.112 hours/ns, 19.684 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.649 | 50.649 | 50.649 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021684 | 0.021684 | 0.021684 | 0.0 | 0.04 Output | 4.7269e-05 | 4.7269e-05 | 4.7269e-05 | 0.0 | 0.00 Modify | 0.12159 | 0.12159 | 0.12159 | 0.0 | 0.24 Other | | 0.01059 | | | 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: 332502 ave 332502 max 332502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332502 Ave neighs/atom = 83.1255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.272583783772, Press = 2.54395879640782 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13164.937 -13164.937 -13295.895 -13295.895 253.34764 253.34764 67379.292 67379.292 109.8914 109.8914 13000 -13162.124 -13162.124 -13291.959 -13291.959 251.17327 251.17327 67421.786 67421.786 -68.871429 -68.871429 Loop time of 50.8133 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.115 hours/ns, 19.680 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.659 | 50.659 | 50.659 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021646 | 0.021646 | 0.021646 | 0.0 | 0.04 Output | 4.787e-05 | 4.787e-05 | 4.787e-05 | 0.0 | 0.00 Modify | 0.12217 | 0.12217 | 0.12217 | 0.0 | 0.24 Other | | 0.01061 | | | 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: 332776 ave 332776 max 332776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332776 Ave neighs/atom = 83.194 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.208938785221, Press = 1.92984345574349 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13162.124 -13162.124 -13291.959 -13291.959 251.17327 251.17327 67421.786 67421.786 -68.871429 -68.871429 14000 -13166.536 -13166.536 -13295.195 -13295.195 248.89976 248.89976 67404.01 67404.01 -183.87374 -183.87374 Loop time of 51.0547 on 1 procs for 1000 steps with 4000 atoms Performance: 1.692 ns/day, 14.182 hours/ns, 19.587 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.9 | 50.9 | 50.9 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02165 | 0.02165 | 0.02165 | 0.0 | 0.04 Output | 4.5996e-05 | 4.5996e-05 | 4.5996e-05 | 0.0 | 0.00 Modify | 0.12234 | 0.12234 | 0.12234 | 0.0 | 0.24 Other | | 0.01061 | | | 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: 332438 ave 332438 max 332438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332438 Ave neighs/atom = 83.1095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.963481070151, Press = 1.88314431504562 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13166.536 -13166.536 -13295.195 -13295.195 248.89976 248.89976 67404.01 67404.01 -183.87374 -183.87374 15000 -13161.238 -13161.238 -13292.371 -13292.371 253.68548 253.68548 67466.222 67466.222 -585.72459 -585.72459 Loop time of 51.0448 on 1 procs for 1000 steps with 4000 atoms Performance: 1.693 ns/day, 14.179 hours/ns, 19.591 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.891 | 50.891 | 50.891 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021729 | 0.021729 | 0.021729 | 0.0 | 0.04 Output | 4.7329e-05 | 4.7329e-05 | 4.7329e-05 | 0.0 | 0.00 Modify | 0.12189 | 0.12189 | 0.12189 | 0.0 | 0.24 Other | | 0.01058 | | | 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: 332614 ave 332614 max 332614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332614 Ave neighs/atom = 83.1535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.898097387028, Press = 0.214954205722605 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13161.238 -13161.238 -13292.371 -13292.371 253.68548 253.68548 67466.222 67466.222 -585.72459 -585.72459 16000 -13162.71 -13162.71 -13293.439 -13293.439 252.9041 252.9041 67358.529 67358.529 538.19895 538.19895 Loop time of 50.752 on 1 procs for 1000 steps with 4000 atoms Performance: 1.702 ns/day, 14.098 hours/ns, 19.704 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.598 | 50.598 | 50.598 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021633 | 0.021633 | 0.021633 | 0.0 | 0.04 Output | 4.4393e-05 | 4.4393e-05 | 4.4393e-05 | 0.0 | 0.00 Modify | 0.12156 | 0.12156 | 0.12156 | 0.0 | 0.24 Other | | 0.0106 | | | 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: 332264 ave 332264 max 332264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332264 Ave neighs/atom = 83.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.065587053276, Press = 0.453858831534011 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13162.71 -13162.71 -13293.439 -13293.439 252.9041 252.9041 67358.529 67358.529 538.19895 538.19895 17000 -13161.889 -13161.889 -13293.054 -13293.054 253.74804 253.74804 67335.057 67335.057 835.55259 835.55259 Loop time of 50.9806 on 1 procs for 1000 steps with 4000 atoms Performance: 1.695 ns/day, 14.161 hours/ns, 19.615 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.826 | 50.826 | 50.826 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021628 | 0.021628 | 0.021628 | 0.0 | 0.04 Output | 4.8962e-05 | 4.8962e-05 | 4.8962e-05 | 0.0 | 0.00 Modify | 0.12212 | 0.12212 | 0.12212 | 0.0 | 0.24 Other | | 0.01056 | | | 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: 332592 ave 332592 max 332592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332592 Ave neighs/atom = 83.148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.120205682576, Press = 2.33399668373376 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13161.889 -13161.889 -13293.054 -13293.054 253.74804 253.74804 67335.057 67335.057 835.55259 835.55259 18000 -13163.475 -13163.475 -13294.073 -13294.073 252.65186 252.65186 67392.772 67392.772 103.56364 103.56364 Loop time of 50.9903 on 1 procs for 1000 steps with 4000 atoms Performance: 1.694 ns/day, 14.164 hours/ns, 19.612 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.836 | 50.836 | 50.836 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021602 | 0.021602 | 0.021602 | 0.0 | 0.04 Output | 4.4474e-05 | 4.4474e-05 | 4.4474e-05 | 0.0 | 0.00 Modify | 0.12169 | 0.12169 | 0.12169 | 0.0 | 0.24 Other | | 0.01057 | | | 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: 332780 ave 332780 max 332780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332780 Ave neighs/atom = 83.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145496861364, Press = 3.10624556212916 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13163.475 -13163.475 -13294.073 -13294.073 252.65186 252.65186 67392.772 67392.772 103.56364 103.56364 19000 -13165.439 -13165.439 -13292.994 -13292.994 246.76421 246.76421 67461.626 67461.626 -665.29375 -665.29375 Loop time of 51.0118 on 1 procs for 1000 steps with 4000 atoms Performance: 1.694 ns/day, 14.170 hours/ns, 19.603 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.858 | 50.858 | 50.858 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021661 | 0.021661 | 0.021661 | 0.0 | 0.04 Output | 4.2189e-05 | 4.2189e-05 | 4.2189e-05 | 0.0 | 0.00 Modify | 0.12181 | 0.12181 | 0.12181 | 0.0 | 0.24 Other | | 0.01053 | | | 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: 332674 ave 332674 max 332674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332674 Ave neighs/atom = 83.1685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.070201196214, Press = 2.298268135436 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13165.439 -13165.439 -13292.994 -13292.994 246.76421 246.76421 67461.626 67461.626 -665.29375 -665.29375 20000 -13162.719 -13162.719 -13293.552 -13293.552 253.10463 253.10463 67484.338 67484.338 -869.89919 -869.89919 Loop time of 50.9653 on 1 procs for 1000 steps with 4000 atoms Performance: 1.695 ns/day, 14.157 hours/ns, 19.621 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.812 | 50.812 | 50.812 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021577 | 0.021577 | 0.021577 | 0.0 | 0.04 Output | 4.273e-05 | 4.273e-05 | 4.273e-05 | 0.0 | 0.00 Modify | 0.12163 | 0.12163 | 0.12163 | 0.0 | 0.24 Other | | 0.01053 | | | 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: 332436 ave 332436 max 332436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332436 Ave neighs/atom = 83.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.030645912706, Press = 0.319441635919195 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13162.719 -13162.719 -13293.552 -13293.552 253.10463 253.10463 67484.338 67484.338 -869.89919 -869.89919 21000 -13164.706 -13164.706 -13296.891 -13296.891 255.72128 255.72128 67395.439 67395.439 -165.26308 -165.26308 Loop time of 50.8609 on 1 procs for 1000 steps with 4000 atoms Performance: 1.699 ns/day, 14.128 hours/ns, 19.661 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.707 | 50.707 | 50.707 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021538 | 0.021538 | 0.021538 | 0.0 | 0.04 Output | 4.3441e-05 | 4.3441e-05 | 4.3441e-05 | 0.0 | 0.00 Modify | 0.12177 | 0.12177 | 0.12177 | 0.0 | 0.24 Other | | 0.01052 | | | 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: 332422 ave 332422 max 332422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332422 Ave neighs/atom = 83.1055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.967979775599, Press = -0.326031881433593 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13164.706 -13164.706 -13296.891 -13296.891 255.72128 255.72128 67395.439 67395.439 -165.26308 -165.26308 22000 -13158.576 -13158.576 -13292.781 -13292.781 259.62896 259.62896 67365.068 67365.068 546.3245 546.3245 Loop time of 50.8504 on 1 procs for 1000 steps with 4000 atoms Performance: 1.699 ns/day, 14.125 hours/ns, 19.666 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.697 | 50.697 | 50.697 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021559 | 0.021559 | 0.021559 | 0.0 | 0.04 Output | 4.3732e-05 | 4.3732e-05 | 4.3732e-05 | 0.0 | 0.00 Modify | 0.1217 | 0.1217 | 0.1217 | 0.0 | 0.24 Other | | 0.01053 | | | 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: 332620 ave 332620 max 332620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332620 Ave neighs/atom = 83.155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.043424212957, Press = 0.623719524805061 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13158.576 -13158.576 -13292.781 -13292.781 259.62896 259.62896 67365.068 67365.068 546.3245 546.3245 23000 -13161.842 -13161.842 -13294.072 -13294.072 255.80879 255.80879 67412.076 67412.076 -113.54251 -113.54251 Loop time of 50.7917 on 1 procs for 1000 steps with 4000 atoms Performance: 1.701 ns/day, 14.109 hours/ns, 19.688 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.638 | 50.638 | 50.638 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02154 | 0.02154 | 0.02154 | 0.0 | 0.04 Output | 3.0527e-05 | 3.0527e-05 | 3.0527e-05 | 0.0 | 0.00 Modify | 0.12169 | 0.12169 | 0.12169 | 0.0 | 0.24 Other | | 0.01052 | | | 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: 332700 ave 332700 max 332700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332700 Ave neighs/atom = 83.175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.062299521047, Press = 2.06349880696402 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13161.842 -13161.842 -13294.072 -13294.072 255.80879 255.80879 67412.076 67412.076 -113.54251 -113.54251 24000 -13165.326 -13165.326 -13295.381 -13295.381 251.60084 251.60084 67433.09 67433.09 -484.60364 -484.60364 Loop time of 50.9975 on 1 procs for 1000 steps with 4000 atoms Performance: 1.694 ns/day, 14.166 hours/ns, 19.609 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.844 | 50.844 | 50.844 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021644 | 0.021644 | 0.021644 | 0.0 | 0.04 Output | 4.7299e-05 | 4.7299e-05 | 4.7299e-05 | 0.0 | 0.00 Modify | 0.12153 | 0.12153 | 0.12153 | 0.0 | 0.24 Other | | 0.01051 | | | 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: 332490 ave 332490 max 332490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332490 Ave neighs/atom = 83.1225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.981444061196, Press = 0.832552791676866 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13165.326 -13165.326 -13295.381 -13295.381 251.60084 251.60084 67433.09 67433.09 -484.60364 -484.60364 25000 -13162.058 -13162.058 -13292.749 -13292.749 252.82973 252.82973 67498.933 67498.933 -993.32577 -993.32577 Loop time of 50.9978 on 1 procs for 1000 steps with 4000 atoms Performance: 1.694 ns/day, 14.166 hours/ns, 19.609 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.844 | 50.844 | 50.844 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021712 | 0.021712 | 0.021712 | 0.0 | 0.04 Output | 4.3181e-05 | 4.3181e-05 | 4.3181e-05 | 0.0 | 0.00 Modify | 0.12159 | 0.12159 | 0.12159 | 0.0 | 0.24 Other | | 0.01051 | | | 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: 332528 ave 332528 max 332528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332528 Ave neighs/atom = 83.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.946317146537, Press = -0.279525911842075 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13162.058 -13162.058 -13292.749 -13292.749 252.82973 252.82973 67498.933 67498.933 -993.32577 -993.32577 26000 -13167.104 -13167.104 -13295.306 -13295.306 248.01595 248.01595 67399.008 67399.008 -112.95595 -112.95595 Loop time of 51.033 on 1 procs for 1000 steps with 4000 atoms Performance: 1.693 ns/day, 14.176 hours/ns, 19.595 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.879 | 50.879 | 50.879 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021569 | 0.021569 | 0.021569 | 0.0 | 0.04 Output | 4.3421e-05 | 4.3421e-05 | 4.3421e-05 | 0.0 | 0.00 Modify | 0.12165 | 0.12165 | 0.12165 | 0.0 | 0.24 Other | | 0.01052 | | | 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: 332238 ave 332238 max 332238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332238 Ave neighs/atom = 83.0595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.880633532097, Press = -1.2761927094936 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13167.104 -13167.104 -13295.306 -13295.306 248.01595 248.01595 67399.008 67399.008 -112.95595 -112.95595 27000 -13163.5 -13163.5 -13294.249 -13294.249 252.9444 252.9444 67347.212 67347.212 587.59748 587.59748 Loop time of 51.0418 on 1 procs for 1000 steps with 4000 atoms Performance: 1.693 ns/day, 14.178 hours/ns, 19.592 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.888 | 50.888 | 50.888 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021629 | 0.021629 | 0.021629 | 0.0 | 0.04 Output | 4.28e-05 | 4.28e-05 | 4.28e-05 | 0.0 | 0.00 Modify | 0.12158 | 0.12158 | 0.12158 | 0.0 | 0.24 Other | | 0.01052 | | | 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: 332550 ave 332550 max 332550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332550 Ave neighs/atom = 83.1375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.853735614347, Press = -0.200758188845258 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13163.5 -13163.5 -13294.249 -13294.249 252.9444 252.9444 67347.212 67347.212 587.59748 587.59748 28000 -13159.68 -13159.68 -13293.641 -13293.641 259.15576 259.15576 67392.69 67392.69 196.75608 196.75608 Loop time of 50.9521 on 1 procs for 1000 steps with 4000 atoms Performance: 1.696 ns/day, 14.153 hours/ns, 19.626 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.798 | 50.798 | 50.798 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021598 | 0.021598 | 0.021598 | 0.0 | 0.04 Output | 4.3441e-05 | 4.3441e-05 | 4.3441e-05 | 0.0 | 0.00 Modify | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.24 Other | | 0.01051 | | | 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: 332824 ave 332824 max 332824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332824 Ave neighs/atom = 83.206 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.847924364449, Press = 0.953658735139406 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13159.68 -13159.68 -13293.641 -13293.641 259.15576 259.15576 67392.69 67392.69 196.75608 196.75608 29000 -13164.134 -13164.134 -13296.152 -13296.152 255.39732 255.39732 67402.186 67402.186 -171.3923 -171.3923 Loop time of 50.755 on 1 procs for 1000 steps with 4000 atoms Performance: 1.702 ns/day, 14.099 hours/ns, 19.702 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.602 | 50.602 | 50.602 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021616 | 0.021616 | 0.021616 | 0.0 | 0.04 Output | 4.2189e-05 | 4.2189e-05 | 4.2189e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.24 Other | | 0.0105 | | | 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: 332666 ave 332666 max 332666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332666 Ave neighs/atom = 83.1665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.924602407223, Press = 1.11293551712008 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13164.134 -13164.134 -13296.152 -13296.152 255.39732 255.39732 67402.186 67402.186 -171.3923 -171.3923 30000 -13162.556 -13162.556 -13291.978 -13291.978 250.37562 250.37562 67446.39 67446.39 -367.17685 -367.17685 Loop time of 50.963 on 1 procs for 1000 steps with 4000 atoms Performance: 1.695 ns/day, 14.156 hours/ns, 19.622 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.809 | 50.809 | 50.809 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021622 | 0.021622 | 0.021622 | 0.0 | 0.04 Output | 2.9295e-05 | 2.9295e-05 | 2.9295e-05 | 0.0 | 0.00 Modify | 0.1215 | 0.1215 | 0.1215 | 0.0 | 0.24 Other | | 0.01049 | | | 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: 332640 ave 332640 max 332640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332640 Ave neighs/atom = 83.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.921811447547, Press = 0.762945774503887 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13162.556 -13162.556 -13291.978 -13291.978 250.37562 250.37562 67446.39 67446.39 -367.17685 -367.17685 31000 -13161.151 -13161.151 -13294.773 -13294.773 258.50072 258.50072 67505.213 67505.213 -1143.8795 -1143.8795 Loop time of 50.7945 on 1 procs for 1000 steps with 4000 atoms Performance: 1.701 ns/day, 14.110 hours/ns, 19.687 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.641 | 50.641 | 50.641 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021659 | 0.021659 | 0.021659 | 0.0 | 0.04 Output | 4.3632e-05 | 4.3632e-05 | 4.3632e-05 | 0.0 | 0.00 Modify | 0.12104 | 0.12104 | 0.12104 | 0.0 | 0.24 Other | | 0.01048 | | | 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: 332238 ave 332238 max 332238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332238 Ave neighs/atom = 83.0595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.931747002034, Press = -0.254875418585157 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13161.151 -13161.151 -13294.773 -13294.773 258.50072 258.50072 67505.213 67505.213 -1143.8795 -1143.8795 32000 -13167.401 -13167.401 -13295.887 -13295.887 248.56575 248.56575 67359.615 67359.615 288.06455 288.06455 Loop time of 50.9438 on 1 procs for 1000 steps with 4000 atoms Performance: 1.696 ns/day, 14.151 hours/ns, 19.629 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.79 | 50.79 | 50.79 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021662 | 0.021662 | 0.021662 | 0.0 | 0.04 Output | 4.6788e-05 | 4.6788e-05 | 4.6788e-05 | 0.0 | 0.00 Modify | 0.12117 | 0.12117 | 0.12117 | 0.0 | 0.24 Other | | 0.0105 | | | 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: 332350 ave 332350 max 332350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332350 Ave neighs/atom = 83.0875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.927180827319, Press = -1.21356751950536 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13167.401 -13167.401 -13295.887 -13295.887 248.56575 248.56575 67359.615 67359.615 288.06455 288.06455 33000 -13160.983 -13160.983 -13294.939 -13294.939 259.14607 259.14607 67350.94 67350.94 528.87816 528.87816 Loop time of 50.9456 on 1 procs for 1000 steps with 4000 atoms Performance: 1.696 ns/day, 14.152 hours/ns, 19.629 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.792 | 50.792 | 50.792 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021651 | 0.021651 | 0.021651 | 0.0 | 0.04 Output | 4.2801e-05 | 4.2801e-05 | 4.2801e-05 | 0.0 | 0.00 Modify | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.24 Other | | 0.01047 | | | 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: 332640 ave 332640 max 332640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332640 Ave neighs/atom = 83.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.90505656089, Press = 0.0895924477232553 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13160.983 -13160.983 -13294.939 -13294.939 259.14607 259.14607 67350.94 67350.94 528.87816 528.87816 34000 -13163.001 -13163.001 -13295.022 -13295.022 255.40265 255.40265 67325.397 67325.397 763.83641 763.83641 Loop time of 50.8723 on 1 procs for 1000 steps with 4000 atoms Performance: 1.698 ns/day, 14.131 hours/ns, 19.657 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.719 | 50.719 | 50.719 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021785 | 0.021785 | 0.021785 | 0.0 | 0.04 Output | 4.1999e-05 | 4.1999e-05 | 4.1999e-05 | 0.0 | 0.00 Modify | 0.12107 | 0.12107 | 0.12107 | 0.0 | 0.24 Other | | 0.01049 | | | 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: 332790 ave 332790 max 332790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332790 Ave neighs/atom = 83.1975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.926044553732, Press = 0.661230107727605 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13163.001 -13163.001 -13295.022 -13295.022 255.40265 255.40265 67325.397 67325.397 763.83641 763.83641 35000 -13165.254 -13165.254 -13294.823 -13294.823 250.65971 250.65971 67378.683 67378.683 132.09145 132.09145 Loop time of 50.9748 on 1 procs for 1000 steps with 4000 atoms Performance: 1.695 ns/day, 14.160 hours/ns, 19.618 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.822 | 50.822 | 50.822 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02153 | 0.02153 | 0.02153 | 0.0 | 0.04 Output | 4.1147e-05 | 4.1147e-05 | 4.1147e-05 | 0.0 | 0.00 Modify | 0.12109 | 0.12109 | 0.12109 | 0.0 | 0.24 Other | | 0.01047 | | | 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: 332864 ave 332864 max 332864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332864 Ave neighs/atom = 83.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.982790584339, Press = 1.68877161821781 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13165.254 -13165.254 -13294.823 -13294.823 250.65971 250.65971 67378.683 67378.683 132.09145 132.09145 36000 -13162.604 -13162.604 -13293.215 -13293.215 252.67511 252.67511 67453.205 67453.205 -537.54719 -537.54719 Loop time of 50.8889 on 1 procs for 1000 steps with 4000 atoms Performance: 1.698 ns/day, 14.136 hours/ns, 19.651 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.735 | 50.735 | 50.735 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021487 | 0.021487 | 0.021487 | 0.0 | 0.04 Output | 3.0036e-05 | 3.0036e-05 | 3.0036e-05 | 0.0 | 0.00 Modify | 0.12153 | 0.12153 | 0.12153 | 0.0 | 0.24 Other | | 0.01049 | | | 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: 332686 ave 332686 max 332686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332686 Ave neighs/atom = 83.1715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.015867147361, Press = 0.671102715096872 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13162.604 -13162.604 -13293.215 -13293.215 252.67511 252.67511 67453.205 67453.205 -537.54719 -537.54719 37000 -13161.508 -13161.508 -13293.247 -13293.247 254.85713 254.85713 67456.649 67456.649 -514.98277 -514.98277 Loop time of 50.8687 on 1 procs for 1000 steps with 4000 atoms Performance: 1.698 ns/day, 14.130 hours/ns, 19.658 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.715 | 50.715 | 50.715 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021612 | 0.021612 | 0.021612 | 0.0 | 0.04 Output | 4.5416e-05 | 4.5416e-05 | 4.5416e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.24 Other | | 0.01047 | | | 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: 332418 ave 332418 max 332418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332418 Ave neighs/atom = 83.1045 Neighbor list builds = 0 Dangerous builds = 0 67398.0416093215 LAMMPS calculation completed 8531 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13095.558 -13095.558 -13257.735 -13257.735 313.74297 313.74297 67667.573 67667.573 474.76077 474.76077 38000 -13102.909 -13102.909 -13261.103 -13261.103 306.03817 306.03817 67665.249 67665.249 166.73374 166.73374 Loop time of 49.1713 on 1 procs for 1000 steps with 4000 atoms Performance: 1.757 ns/day, 13.659 hours/ns, 20.337 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.018 | 49.018 | 49.018 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021595 | 0.021595 | 0.021595 | 0.0 | 0.04 Output | 5.1336e-05 | 5.1336e-05 | 5.1336e-05 | 0.0 | 0.00 Modify | 0.12088 | 0.12088 | 0.12088 | 0.0 | 0.25 Other | | 0.01045 | | | 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: 331196 ave 331196 max 331196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331196 Ave neighs/atom = 82.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.858053286891, Press = -0.425240018164476 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13102.909 -13102.909 -13261.103 -13261.103 306.03817 306.03817 67665.249 67665.249 166.73374 166.73374 39000 -13096.523 -13096.523 -13260.091 -13260.091 316.43355 316.43355 67712.715 67712.715 -182.01771 -182.01771 Loop time of 49.1266 on 1 procs for 1000 steps with 4000 atoms Performance: 1.759 ns/day, 13.646 hours/ns, 20.356 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.974 | 48.974 | 48.974 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021558 | 0.021558 | 0.021558 | 0.0 | 0.04 Output | 4.0006e-05 | 4.0006e-05 | 4.0006e-05 | 0.0 | 0.00 Modify | 0.12071 | 0.12071 | 0.12071 | 0.0 | 0.25 Other | | 0.01046 | | | 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: 331322 ave 331322 max 331322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331322 Ave neighs/atom = 82.8305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.819067566023, Press = 0.443198195322829 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13096.523 -13096.523 -13260.091 -13260.091 316.43355 316.43355 67712.715 67712.715 -182.01771 -182.01771 40000 -13098.809 -13098.809 -13262.597 -13262.597 316.85924 316.85924 67618.44 67618.44 630.20616 630.20616 Loop time of 49.0573 on 1 procs for 1000 steps with 4000 atoms Performance: 1.761 ns/day, 13.627 hours/ns, 20.384 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.904 | 48.904 | 48.904 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022049 | 0.022049 | 0.022049 | 0.0 | 0.04 Output | 2.9866e-05 | 2.9866e-05 | 2.9866e-05 | 0.0 | 0.00 Modify | 0.1208 | 0.1208 | 0.1208 | 0.0 | 0.25 Other | | 0.01045 | | | 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: 331148 ave 331148 max 331148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331148 Ave neighs/atom = 82.787 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.827685155026, Press = -0.431784502087097 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13098.809 -13098.809 -13262.597 -13262.597 316.85924 316.85924 67618.44 67618.44 630.20616 630.20616 41000 -13094.952 -13094.952 -13256.729 -13256.729 312.96835 312.96835 67864.075 67864.075 -1604.6832 -1604.6832 Loop time of 49.3747 on 1 procs for 1000 steps with 4000 atoms Performance: 1.750 ns/day, 13.715 hours/ns, 20.253 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.209 | 49.209 | 49.209 | 0.0 | 99.67 Neigh | 0.01171 | 0.01171 | 0.01171 | 0.0 | 0.02 Comm | 0.022146 | 0.022146 | 0.022146 | 0.0 | 0.04 Output | 4.3502e-05 | 4.3502e-05 | 4.3502e-05 | 0.0 | 0.00 Modify | 0.12087 | 0.12087 | 0.12087 | 0.0 | 0.24 Other | | 0.01042 | | | 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: 330992 ave 330992 max 330992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330992 Ave neighs/atom = 82.748 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 312.868953753715, Press = -0.902099891480969 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13094.952 -13094.952 -13256.729 -13256.729 312.96835 312.96835 67864.075 67864.075 -1604.6832 -1604.6832 42000 -13099.347 -13099.347 -13260.118 -13260.118 311.02299 311.02299 67664.567 67664.567 325.88184 325.88184 Loop time of 48.8922 on 1 procs for 1000 steps with 4000 atoms Performance: 1.767 ns/day, 13.581 hours/ns, 20.453 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.739 | 48.739 | 48.739 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021625 | 0.021625 | 0.021625 | 0.0 | 0.04 Output | 4.2319e-05 | 4.2319e-05 | 4.2319e-05 | 0.0 | 0.00 Modify | 0.12083 | 0.12083 | 0.12083 | 0.0 | 0.25 Other | | 0.01043 | | | 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: 330734 ave 330734 max 330734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330734 Ave neighs/atom = 82.6835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.899873122938, Press = 1.10850706318266 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13099.347 -13099.347 -13260.118 -13260.118 311.02299 311.02299 67664.567 67664.567 325.88184 325.88184 43000 -13094.411 -13094.411 -13257.525 -13257.525 315.55533 315.55533 67651.382 67651.382 765.70606 765.70606 Loop time of 48.9661 on 1 procs for 1000 steps with 4000 atoms Performance: 1.764 ns/day, 13.602 hours/ns, 20.422 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.813 | 48.813 | 48.813 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02161 | 0.02161 | 0.02161 | 0.0 | 0.04 Output | 3.9774e-05 | 3.9774e-05 | 3.9774e-05 | 0.0 | 0.00 Modify | 0.12077 | 0.12077 | 0.12077 | 0.0 | 0.25 Other | | 0.01045 | | | 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: 331348 ave 331348 max 331348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331348 Ave neighs/atom = 82.837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.961332487375, Press = -0.230894071223554 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13094.411 -13094.411 -13257.525 -13257.525 315.55533 315.55533 67651.382 67651.382 765.70606 765.70606 44000 -13100.391 -13100.391 -13262.037 -13262.037 312.71553 312.71553 67722.695 67722.695 -497.65439 -497.65439 Loop time of 48.9858 on 1 procs for 1000 steps with 4000 atoms Performance: 1.764 ns/day, 13.607 hours/ns, 20.414 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.833 | 48.833 | 48.833 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02154 | 0.02154 | 0.02154 | 0.0 | 0.04 Output | 4.8461e-05 | 4.8461e-05 | 4.8461e-05 | 0.0 | 0.00 Modify | 0.12085 | 0.12085 | 0.12085 | 0.0 | 0.25 Other | | 0.01047 | | | 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: 331412 ave 331412 max 331412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331412 Ave neighs/atom = 82.853 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.997971722878, Press = -0.56733867357806 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13100.391 -13100.391 -13262.037 -13262.037 312.71553 312.71553 67722.695 67722.695 -497.65439 -497.65439 45000 -13097.182 -13097.182 -13259.591 -13259.591 314.19038 314.19038 67678.226 67678.226 224.41348 224.41348 Loop time of 49.1245 on 1 procs for 1000 steps with 4000 atoms Performance: 1.759 ns/day, 13.646 hours/ns, 20.356 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.971 | 48.971 | 48.971 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021741 | 0.021741 | 0.021741 | 0.0 | 0.04 Output | 3.9584e-05 | 3.9584e-05 | 3.9584e-05 | 0.0 | 0.00 Modify | 0.12093 | 0.12093 | 0.12093 | 0.0 | 0.25 Other | | 0.01043 | | | 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: 331186 ave 331186 max 331186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331186 Ave neighs/atom = 82.7965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.995414415181, Press = 0.893469103659993 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13097.182 -13097.182 -13259.591 -13259.591 314.19038 314.19038 67678.226 67678.226 224.41348 224.41348 46000 -13098.385 -13098.385 -13260.094 -13260.094 312.83803 312.83803 67662.165 67662.165 376.56127 376.56127 Loop time of 48.9679 on 1 procs for 1000 steps with 4000 atoms Performance: 1.764 ns/day, 13.602 hours/ns, 20.422 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.815 | 48.815 | 48.815 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021599 | 0.021599 | 0.021599 | 0.0 | 0.04 Output | 3.1068e-05 | 3.1068e-05 | 3.1068e-05 | 0.0 | 0.00 Modify | 0.12072 | 0.12072 | 0.12072 | 0.0 | 0.25 Other | | 0.01044 | | | 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: 331236 ave 331236 max 331236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331236 Ave neighs/atom = 82.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.011440955369, Press = -0.932795543254204 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13098.385 -13098.385 -13260.094 -13260.094 312.83803 312.83803 67662.165 67662.165 376.56127 376.56127 47000 -13101.131 -13101.131 -13262.4 -13262.4 311.98533 311.98533 67793.739 67793.739 -1291.1929 -1291.1929 Loop time of 49.0557 on 1 procs for 1000 steps with 4000 atoms Performance: 1.761 ns/day, 13.627 hours/ns, 20.385 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.903 | 48.903 | 48.903 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021726 | 0.021726 | 0.021726 | 0.0 | 0.04 Output | 3.9104e-05 | 3.9104e-05 | 3.9104e-05 | 0.0 | 0.00 Modify | 0.12082 | 0.12082 | 0.12082 | 0.0 | 0.25 Other | | 0.01044 | | | 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: 331516 ave 331516 max 331516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331516 Ave neighs/atom = 82.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.033794166981, Press = 0.24602051530535 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13101.131 -13101.131 -13262.4 -13262.4 311.98533 311.98533 67793.739 67793.739 -1291.1929 -1291.1929 48000 -13091.418 -13091.418 -13257.635 -13257.635 321.55834 321.55834 67604.783 67604.783 1272.4895 1272.4895 Loop time of 48.9721 on 1 procs for 1000 steps with 4000 atoms Performance: 1.764 ns/day, 13.603 hours/ns, 20.420 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.819 | 48.819 | 48.819 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022071 | 0.022071 | 0.022071 | 0.0 | 0.05 Output | 7.5271e-05 | 7.5271e-05 | 7.5271e-05 | 0.0 | 0.00 Modify | 0.12089 | 0.12089 | 0.12089 | 0.0 | 0.25 Other | | 0.01047 | | | 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: 330880 ave 330880 max 330880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330880 Ave neighs/atom = 82.72 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.077251718244, Press = 0.823879372220121 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13091.418 -13091.418 -13257.635 -13257.635 321.55834 321.55834 67604.783 67604.783 1272.4895 1272.4895 49000 -13100.297 -13100.297 -13258.627 -13258.627 306.30041 306.30041 67693.138 67693.138 44.065207 44.065207 Loop time of 48.9743 on 1 procs for 1000 steps with 4000 atoms Performance: 1.764 ns/day, 13.604 hours/ns, 20.419 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.821 | 48.821 | 48.821 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021601 | 0.021601 | 0.021601 | 0.0 | 0.04 Output | 4.237e-05 | 4.237e-05 | 4.237e-05 | 0.0 | 0.00 Modify | 0.12077 | 0.12077 | 0.12077 | 0.0 | 0.25 Other | | 0.01045 | | | 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: 331500 ave 331500 max 331500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331500 Ave neighs/atom = 82.875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.122833412991, Press = -0.58796713830353 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13100.297 -13100.297 -13258.627 -13258.627 306.30041 306.30041 67693.138 67693.138 44.065207 44.065207 50000 -13098.587 -13098.587 -13258.36 -13258.36 309.09153 309.09153 67723.9 67723.9 -182.62229 -182.62229 Loop time of 49.0809 on 1 procs for 1000 steps with 4000 atoms Performance: 1.760 ns/day, 13.634 hours/ns, 20.375 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.928 | 48.928 | 48.928 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021578 | 0.021578 | 0.021578 | 0.0 | 0.04 Output | 4.0676e-05 | 4.0676e-05 | 4.0676e-05 | 0.0 | 0.00 Modify | 0.12083 | 0.12083 | 0.12083 | 0.0 | 0.25 Other | | 0.01048 | | | 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: 331212 ave 331212 max 331212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331212 Ave neighs/atom = 82.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.097592872386, Press = 0.232646733001363 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13098.587 -13098.587 -13258.36 -13258.36 309.09153 309.09153 67723.9 67723.9 -182.62229 -182.62229 51000 -13102.679 -13102.679 -13263.053 -13263.053 310.25496 310.25496 67647.065 67647.065 261.40521 261.40521 Loop time of 49.058 on 1 procs for 1000 steps with 4000 atoms Performance: 1.761 ns/day, 13.627 hours/ns, 20.384 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.905 | 48.905 | 48.905 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021574 | 0.021574 | 0.021574 | 0.0 | 0.04 Output | 3.5005e-05 | 3.5005e-05 | 3.5005e-05 | 0.0 | 0.00 Modify | 0.12086 | 0.12086 | 0.12086 | 0.0 | 0.25 Other | | 0.01044 | | | 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: 331244 ave 331244 max 331244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331244 Ave neighs/atom = 82.811 Neighbor list builds = 0 Dangerous builds = 0 67690.9763925639 LAMMPS calculation completed