LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.567003 3.567003 3.567003 Created orthogonal box = (0 0 0) to (35.67003 35.67003 35.67003) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (35.67003 35.67003 35.67003) create_atoms CPU = 0.007 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 45384.7996524405 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_427873955970_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58423.538 -58423.538 -58767.999 -58767.999 333.15 333.15 45384.8 45384.8 8106.7808 8106.7808 1000 -58045.424 -58045.424 -58401.32 -58401.32 344.20883 344.20883 45736.476 45736.476 -2268.6321 -2268.6321 Loop time of 1057.21 on 1 procs for 1000 steps with 8000 atoms Performance: 0.082 ns/day, 293.669 hours/ns, 0.946 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1055.3 | 1055.3 | 1055.3 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34308 | 0.34308 | 0.34308 | 0.0 | 0.03 Output | 0.0002879 | 0.0002879 | 0.0002879 | 0.0 | 0.00 Modify | 1.3884 | 1.3884 | 1.3884 | 0.0 | 0.13 Other | | 0.1774 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.192e+06 ave 2.192e+06 max 2.192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2192000 Ave neighs/atom = 274 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58045.424 -58045.424 -58401.32 -58401.32 344.20883 344.20883 45736.476 45736.476 -2268.6321 -2268.6321 2000 -58081.573 -58081.573 -58433.451 -58433.451 340.32366 340.32366 45704.563 45704.563 -1469.2665 -1469.2665 Loop time of 1076.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 299.008 hours/ns, 0.929 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1074.5 | 1074.5 | 1074.5 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34761 | 0.34761 | 0.34761 | 0.0 | 0.03 Output | 0.00035185 | 0.00035185 | 0.00035185 | 0.0 | 0.00 Modify | 1.4358 | 1.4358 | 1.4358 | 0.0 | 0.13 Other | | 0.1808 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19188e+06 ave 2.19188e+06 max 2.19188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191880 Ave neighs/atom = 273.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58081.573 -58081.573 -58433.451 -58433.451 340.32366 340.32366 45704.563 45704.563 -1469.2665 -1469.2665 3000 -58065.998 -58065.998 -58417.597 -58417.597 340.0537 340.0537 45685.934 45685.934 983.41475 983.41475 Loop time of 1084.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 301.381 hours/ns, 0.922 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1083 | 1083 | 1083 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34879 | 0.34879 | 0.34879 | 0.0 | 0.03 Output | 0.00027945 | 0.00027945 | 0.00027945 | 0.0 | 0.00 Modify | 1.4435 | 1.4435 | 1.4435 | 0.0 | 0.13 Other | | 0.1816 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191934 Ave neighs/atom = 273.99175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58065.998 -58065.998 -58417.597 -58417.597 340.0537 340.0537 45685.934 45685.934 983.41475 983.41475 4000 -58069.727 -58069.727 -58401.956 -58401.956 321.31958 321.31958 45705.355 45705.355 -95.846738 -95.846738 Loop time of 1079.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 299.813 hours/ns, 0.927 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1077.4 | 1077.4 | 1077.4 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34735 | 0.34735 | 0.34735 | 0.0 | 0.03 Output | 0.00028034 | 0.00028034 | 0.00028034 | 0.0 | 0.00 Modify | 1.4322 | 1.4322 | 1.4322 | 0.0 | 0.13 Other | | 0.1799 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191908 Ave neighs/atom = 273.9885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58069.727 -58069.727 -58401.956 -58401.956 321.31958 321.31958 45705.355 45705.355 -95.846738 -95.846738 5000 -58074.496 -58074.496 -58411.522 -58411.522 325.95868 325.95868 45710.497 45710.497 -997.09354 -997.09354 Loop time of 1076.73 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 299.093 hours/ns, 0.929 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1074.8 | 1074.8 | 1074.8 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34736 | 0.34736 | 0.34736 | 0.0 | 0.03 Output | 0.00023422 | 0.00023422 | 0.00023422 | 0.0 | 0.00 Modify | 1.4304 | 1.4304 | 1.4304 | 0.0 | 0.13 Other | | 0.1789 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19188e+06 ave 2.19188e+06 max 2.19188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191878 Ave neighs/atom = 273.98475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.705512480686, Press = -452.966240253708 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58074.496 -58074.496 -58411.522 -58411.522 325.95868 325.95868 45710.497 45710.497 -997.09354 -997.09354 6000 -58064.202 -58064.202 -58409.268 -58409.268 333.73475 333.73475 45665.063 45665.063 3546.6286 3546.6286 Loop time of 1062.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 295.089 hours/ns, 0.941 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1060.4 | 1060.4 | 1060.4 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34079 | 0.34079 | 0.34079 | 0.0 | 0.03 Output | 0.00023896 | 0.00023896 | 0.00023896 | 0.0 | 0.00 Modify | 1.4347 | 1.4347 | 1.4347 | 0.0 | 0.14 Other | | 0.1781 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19189e+06 ave 2.19189e+06 max 2.19189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191890 Ave neighs/atom = 273.98625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.72233943524, Press = -12.956082364429 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58064.202 -58064.202 -58409.268 -58409.268 333.73475 333.73475 45665.063 45665.063 3546.6286 3546.6286 7000 -58076.515 -58076.515 -58415.071 -58415.071 327.43891 327.43891 45711.515 45711.515 -1158.7937 -1158.7937 Loop time of 1066.25 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 296.180 hours/ns, 0.938 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1064.3 | 1064.3 | 1064.3 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34574 | 0.34574 | 0.34574 | 0.0 | 0.03 Output | 0.00023814 | 0.00023814 | 0.00023814 | 0.0 | 0.00 Modify | 1.4462 | 1.4462 | 1.4462 | 0.0 | 0.14 Other | | 0.1792 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191926 Ave neighs/atom = 273.99075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.988128497668, Press = 47.1319801713593 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58076.515 -58076.515 -58415.071 -58415.071 327.43891 327.43891 45711.515 45711.515 -1158.7937 -1158.7937 8000 -58065.565 -58065.565 -58410.101 -58410.101 333.22314 333.22314 45723.333 45723.333 -2056.4999 -2056.4999 Loop time of 1062.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 295.139 hours/ns, 0.941 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1060.5 | 1060.5 | 1060.5 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34468 | 0.34468 | 0.34468 | 0.0 | 0.03 Output | 0.0002319 | 0.0002319 | 0.0002319 | 0.0 | 0.00 Modify | 1.4431 | 1.4431 | 1.4431 | 0.0 | 0.14 Other | | 0.1782 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191912 Ave neighs/atom = 273.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.098470206401, Press = -19.0325626924472 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58065.565 -58065.565 -58410.101 -58410.101 333.22314 333.22314 45723.333 45723.333 -2056.4999 -2056.4999 9000 -58072.887 -58072.887 -58418.454 -58418.454 334.21897 334.21897 45684.353 45684.353 1204.4333 1204.4333 Loop time of 1077.91 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 299.420 hours/ns, 0.928 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1075.9 | 1075.9 | 1075.9 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34475 | 0.34475 | 0.34475 | 0.0 | 0.03 Output | 0.00028473 | 0.00028473 | 0.00028473 | 0.0 | 0.00 Modify | 1.4571 | 1.4571 | 1.4571 | 0.0 | 0.14 Other | | 0.1792 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19187e+06 ave 2.19187e+06 max 2.19187e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191866 Ave neighs/atom = 273.98325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.015017157867, Press = -2.04648017472445 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58072.887 -58072.887 -58418.454 -58418.454 334.21897 334.21897 45684.353 45684.353 1204.4333 1204.4333 10000 -58072.794 -58072.794 -58419.445 -58419.445 335.26757 335.26757 45701.786 45701.786 -375.65306 -375.65306 Loop time of 1080.06 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 300.016 hours/ns, 0.926 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1078.1 | 1078.1 | 1078.1 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34492 | 0.34492 | 0.34492 | 0.0 | 0.03 Output | 0.0002403 | 0.0002403 | 0.0002403 | 0.0 | 0.00 Modify | 1.4616 | 1.4616 | 1.4616 | 0.0 | 0.14 Other | | 0.1798 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19187e+06 ave 2.19187e+06 max 2.19187e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191872 Ave neighs/atom = 273.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.133735155872, Press = 3.54391227857006 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58072.794 -58072.794 -58419.445 -58419.445 335.26757 335.26757 45701.786 45701.786 -375.65306 -375.65306 11000 -58063.949 -58063.949 -58414.06 -58414.06 338.61411 338.61411 45715.683 45715.683 -1227.4792 -1227.4792 Loop time of 1097.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.079 ns/day, 304.888 hours/ns, 0.911 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1095.6 | 1095.6 | 1095.6 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34914 | 0.34914 | 0.34914 | 0.0 | 0.03 Output | 0.00023713 | 0.00023713 | 0.00023713 | 0.0 | 0.00 Modify | 1.493 | 1.493 | 1.493 | 0.0 | 0.14 Other | | 0.1827 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19189e+06 ave 2.19189e+06 max 2.19189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191888 Ave neighs/atom = 273.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.126629339815, Press = -4.87057058122352 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58063.949 -58063.949 -58414.06 -58414.06 338.61411 338.61411 45715.683 45715.683 -1227.4792 -1227.4792 12000 -58072.869 -58072.869 -58418.33 -58418.33 334.11722 334.11722 45679.825 45679.825 1580.5306 1580.5306 Loop time of 1085.55 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 301.541 hours/ns, 0.921 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1083.5 | 1083.5 | 1083.5 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34908 | 0.34908 | 0.34908 | 0.0 | 0.03 Output | 0.00030706 | 0.00030706 | 0.00030706 | 0.0 | 0.00 Modify | 1.4909 | 1.4909 | 1.4909 | 0.0 | 0.14 Other | | 0.1819 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.1919e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191904 Ave neighs/atom = 273.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.288403549443, Press = -3.74445630956357 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58072.869 -58072.869 -58418.33 -58418.33 334.11722 334.11722 45679.825 45679.825 1580.5306 1580.5306 13000 -58065.198 -58065.198 -58414.949 -58414.949 338.2666 338.2666 45702.209 45702.209 -140.34123 -140.34123 Loop time of 1073.25 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 298.125 hours/ns, 0.932 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1071.3 | 1071.3 | 1071.3 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34506 | 0.34506 | 0.34506 | 0.0 | 0.03 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 1.4637 | 1.4637 | 1.4637 | 0.0 | 0.14 Other | | 0.1805 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191914 Ave neighs/atom = 273.98925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.41941721086, Press = 9.56305984076815 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58065.198 -58065.198 -58414.949 -58414.949 338.2666 338.2666 45702.209 45702.209 -140.34123 -140.34123 14000 -58074.575 -58074.575 -58419.235 -58419.235 333.34261 333.34261 45734.342 45734.342 -3440.5602 -3440.5602 Loop time of 1072.4 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 297.888 hours/ns, 0.932 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1070.4 | 1070.4 | 1070.4 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34545 | 0.34545 | 0.34545 | 0.0 | 0.03 Output | 0.00028382 | 0.00028382 | 0.00028382 | 0.0 | 0.00 Modify | 1.4489 | 1.4489 | 1.4489 | 0.0 | 0.14 Other | | 0.1806 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191906 Ave neighs/atom = 273.98825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.34191811722, Press = -6.64912798486091 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58074.575 -58074.575 -58419.235 -58419.235 333.34261 333.34261 45734.342 45734.342 -3440.5602 -3440.5602 15000 -58075.123 -58075.123 -58418.021 -58418.021 331.63888 331.63888 45666.646 45666.646 2707.0083 2707.0083 Loop time of 1076.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 298.897 hours/ns, 0.929 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1074 | 1074 | 1074 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34638 | 0.34638 | 0.34638 | 0.0 | 0.03 Output | 0.00023756 | 0.00023756 | 0.00023756 | 0.0 | 0.00 Modify | 1.4641 | 1.4641 | 1.4641 | 0.0 | 0.14 Other | | 0.1805 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19189e+06 ave 2.19189e+06 max 2.19189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191890 Ave neighs/atom = 273.98625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.31535945603, Press = -4.68720711522236 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58075.123 -58075.123 -58418.021 -58418.021 331.63888 331.63888 45666.646 45666.646 2707.0083 2707.0083 16000 -58070.458 -58070.458 -58415.695 -58415.695 333.90111 333.90111 45696.946 45696.946 263.30759 263.30759 Loop time of 1069.3 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 297.028 hours/ns, 0.935 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1067.3 | 1067.3 | 1067.3 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34438 | 0.34438 | 0.34438 | 0.0 | 0.03 Output | 0.00037577 | 0.00037577 | 0.00037577 | 0.0 | 0.00 Modify | 1.4549 | 1.4549 | 1.4549 | 0.0 | 0.14 Other | | 0.1786 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191914 Ave neighs/atom = 273.98925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.13352720674, Press = 6.59297783892727 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58070.458 -58070.458 -58415.695 -58415.695 333.90111 333.90111 45696.946 45696.946 263.30759 263.30759 17000 -58075.992 -58075.992 -58416.682 -58416.682 329.50266 329.50266 45722.932 45722.932 -2299.7904 -2299.7904 Loop time of 1087.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.079 ns/day, 302.193 hours/ns, 0.919 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1085.9 | 1085.9 | 1085.9 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34892 | 0.34892 | 0.34892 | 0.0 | 0.03 Output | 0.00028717 | 0.00028717 | 0.00028717 | 0.0 | 0.00 Modify | 1.4792 | 1.4792 | 1.4792 | 0.0 | 0.14 Other | | 0.1807 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191924 Ave neighs/atom = 273.9905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.109799871077, Press = -3.70896245466324 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58075.992 -58075.992 -58416.682 -58416.682 329.50266 329.50266 45722.932 45722.932 -2299.7904 -2299.7904 18000 -58066.545 -58066.545 -58417.208 -58417.208 339.14851 339.14851 45678.051 45678.051 2128.4759 2128.4759 Loop time of 1088.11 on 1 procs for 1000 steps with 8000 atoms Performance: 0.079 ns/day, 302.254 hours/ns, 0.919 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1086.1 | 1086.1 | 1086.1 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3462 | 0.3462 | 0.3462 | 0.0 | 0.03 Output | 0.00029432 | 0.00029432 | 0.00029432 | 0.0 | 0.00 Modify | 1.4666 | 1.4666 | 1.4666 | 0.0 | 0.13 Other | | 0.1794 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.1919e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191898 Ave neighs/atom = 273.98725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.001921680823, Press = -2.4764460073015 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58066.545 -58066.545 -58417.208 -58417.208 339.14851 339.14851 45678.051 45678.051 2128.4759 2128.4759 19000 -58077.676 -58077.676 -58418.368 -58418.368 329.50431 329.50431 45696.794 45696.794 17.654867 17.654867 Loop time of 1089.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.079 ns/day, 302.509 hours/ns, 0.918 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1087 | 1087 | 1087 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35095 | 0.35095 | 0.35095 | 0.0 | 0.03 Output | 0.00023461 | 0.00023461 | 0.00023461 | 0.0 | 0.00 Modify | 1.49 | 1.49 | 1.49 | 0.0 | 0.14 Other | | 0.1826 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191918 Ave neighs/atom = 273.98975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.942932068656, Press = 4.57845577787726 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58077.676 -58077.676 -58418.368 -58418.368 329.50431 329.50431 45696.794 45696.794 17.654867 17.654867 20000 -58069.586 -58069.586 -58415.798 -58415.798 334.84385 334.84385 45734.947 45734.947 -3307.3852 -3307.3852 Loop time of 1100.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.079 ns/day, 305.627 hours/ns, 0.909 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1098.2 | 1098.2 | 1098.2 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35317 | 0.35317 | 0.35317 | 0.0 | 0.03 Output | 0.00030753 | 0.00030753 | 0.00030753 | 0.0 | 0.00 Modify | 1.5072 | 1.5072 | 1.5072 | 0.0 | 0.14 Other | | 0.1833 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191916 Ave neighs/atom = 273.9895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.951590765058, Press = -4.08071345910588 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58069.586 -58069.586 -58415.798 -58415.798 334.84385 334.84385 45734.947 45734.947 -3307.3852 -3307.3852 21000 -58071.55 -58071.55 -58417.198 -58417.198 334.29762 334.29762 45658.814 45658.814 3727.0524 3727.0524 Loop time of 1076.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 299.004 hours/ns, 0.929 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1074.4 | 1074.4 | 1074.4 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34538 | 0.34538 | 0.34538 | 0.0 | 0.03 Output | 0.00023786 | 0.00023786 | 0.00023786 | 0.0 | 0.00 Modify | 1.4621 | 1.4621 | 1.4621 | 0.0 | 0.14 Other | | 0.1796 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19188e+06 ave 2.19188e+06 max 2.19188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191880 Ave neighs/atom = 273.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.994187218857, Press = -3.19706434396463 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58071.55 -58071.55 -58417.198 -58417.198 334.29762 334.29762 45658.814 45658.814 3727.0524 3727.0524 22000 -58076.017 -58076.017 -58417.349 -58417.349 330.12337 330.12337 45695.688 45695.688 137.66349 137.66349 Loop time of 1091.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.079 ns/day, 303.278 hours/ns, 0.916 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1089.8 | 1089.8 | 1089.8 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34949 | 0.34949 | 0.34949 | 0.0 | 0.03 Output | 0.00023674 | 0.00023674 | 0.00023674 | 0.0 | 0.00 Modify | 1.4967 | 1.4967 | 1.4967 | 0.0 | 0.14 Other | | 0.1821 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191912 Ave neighs/atom = 273.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.05827366962, Press = 3.70841367021336 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58076.017 -58076.017 -58417.349 -58417.349 330.12337 330.12337 45695.688 45695.688 137.66349 137.66349 23000 -58065.071 -58065.071 -58413.506 -58413.506 336.99255 336.99255 45717.173 45717.173 -1403.2989 -1403.2989 Loop time of 1089.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.079 ns/day, 302.627 hours/ns, 0.918 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1087.4 | 1087.4 | 1087.4 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34782 | 0.34782 | 0.34782 | 0.0 | 0.03 Output | 0.00032078 | 0.00032078 | 0.00032078 | 0.0 | 0.00 Modify | 1.477 | 1.477 | 1.477 | 0.0 | 0.14 Other | | 0.1818 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19189e+06 ave 2.19189e+06 max 2.19189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191886 Ave neighs/atom = 273.98575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.050232163676, Press = -1.44412667912636 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58065.071 -58065.071 -58413.506 -58413.506 336.99255 336.99255 45717.173 45717.173 -1403.2989 -1403.2989 24000 -58072.724 -58072.724 -58414.819 -58414.819 330.86199 330.86199 45687.446 45687.446 1064.6044 1064.6044 Loop time of 1089.86 on 1 procs for 1000 steps with 8000 atoms Performance: 0.079 ns/day, 302.740 hours/ns, 0.918 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1087.8 | 1087.8 | 1087.8 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34914 | 0.34914 | 0.34914 | 0.0 | 0.03 Output | 0.0002444 | 0.0002444 | 0.0002444 | 0.0 | 0.00 Modify | 1.4901 | 1.4901 | 1.4901 | 0.0 | 0.14 Other | | 0.1824 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.1919e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191902 Ave neighs/atom = 273.98775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.003830410723, Press = -0.888410074855786 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58072.724 -58072.724 -58414.819 -58414.819 330.86199 330.86199 45687.446 45687.446 1064.6044 1064.6044 25000 -58068.227 -58068.227 -58411.335 -58411.335 331.84175 331.84175 45698.743 45698.743 263.08156 263.08156 Loop time of 1082.75 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 300.765 hours/ns, 0.924 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1080.7 | 1080.7 | 1080.7 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34977 | 0.34977 | 0.34977 | 0.0 | 0.03 Output | 0.00035822 | 0.00035822 | 0.00035822 | 0.0 | 0.00 Modify | 1.4786 | 1.4786 | 1.4786 | 0.0 | 0.14 Other | | 0.18 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191912 Ave neighs/atom = 273.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.974095930427, Press = 2.16480288668602 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58068.227 -58068.227 -58411.335 -58411.335 331.84175 331.84175 45698.743 45698.743 263.08156 263.08156 26000 -58072.157 -58072.157 -58414.017 -58414.017 330.63429 330.63429 45756.603 45756.603 -5224.4368 -5224.4368 Loop time of 1085.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 301.505 hours/ns, 0.921 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1083.4 | 1083.4 | 1083.4 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34719 | 0.34719 | 0.34719 | 0.0 | 0.03 Output | 0.00023643 | 0.00023643 | 0.00023643 | 0.0 | 0.00 Modify | 1.4826 | 1.4826 | 1.4826 | 0.0 | 0.14 Other | | 0.1817 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191932 Ave neighs/atom = 273.9915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.902429865197, Press = -3.02692121528857 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58072.157 -58072.157 -58414.017 -58414.017 330.63429 330.63429 45756.603 45756.603 -5224.4368 -5224.4368 27000 -58072.84 -58072.84 -58416.786 -58416.786 332.65202 332.65202 45668.17 45668.17 2918.2596 2918.2596 Loop time of 1081.47 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 300.407 hours/ns, 0.925 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1079.5 | 1079.5 | 1079.5 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34653 | 0.34653 | 0.34653 | 0.0 | 0.03 Output | 0.00028668 | 0.00028668 | 0.00028668 | 0.0 | 0.00 Modify | 1.461 | 1.461 | 1.461 | 0.0 | 0.14 Other | | 0.1788 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19183e+06 ave 2.19183e+06 max 2.19183e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191832 Ave neighs/atom = 273.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905181397488, Press = -2.79550605357645 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58072.84 -58072.84 -58416.786 -58416.786 332.65202 332.65202 45668.17 45668.17 2918.2596 2918.2596 28000 -58071.226 -58071.226 -58417.053 -58417.053 334.47145 334.47145 45696.117 45696.117 246.9882 246.9882 Loop time of 1085.21 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 301.449 hours/ns, 0.921 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1083.2 | 1083.2 | 1083.2 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34991 | 0.34991 | 0.34991 | 0.0 | 0.03 Output | 0.00028401 | 0.00028401 | 0.00028401 | 0.0 | 0.00 Modify | 1.4779 | 1.4779 | 1.4779 | 0.0 | 0.14 Other | | 0.1802 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191922 Ave neighs/atom = 273.99025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.841805747401, Press = 2.33945262738634 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58071.226 -58071.226 -58417.053 -58417.053 334.47145 334.47145 45696.117 45696.117 246.9882 246.9882 29000 -58072.16 -58072.16 -58417.372 -58417.372 333.87655 333.87655 45717.818 45717.818 -1684.465 -1684.465 Loop time of 1082.93 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 300.813 hours/ns, 0.923 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1080.9 | 1080.9 | 1080.9 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34856 | 0.34856 | 0.34856 | 0.0 | 0.03 Output | 0.00028932 | 0.00028932 | 0.00028932 | 0.0 | 0.00 Modify | 1.4714 | 1.4714 | 1.4714 | 0.0 | 0.14 Other | | 0.1797 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.1919e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191900 Ave neighs/atom = 273.9875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.858357668512, Press = -1.08274372224571 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58072.16 -58072.16 -58417.372 -58417.372 333.87655 333.87655 45717.818 45717.818 -1684.465 -1684.465 30000 -58067.223 -58067.223 -58416.998 -58416.998 338.28865 338.28865 45684.158 45684.158 1579.6121 1579.6121 Loop time of 1081.21 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 300.336 hours/ns, 0.925 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1079.2 | 1079.2 | 1079.2 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34729 | 0.34729 | 0.34729 | 0.0 | 0.03 Output | 0.00030833 | 0.00030833 | 0.00030833 | 0.0 | 0.00 Modify | 1.4691 | 1.4691 | 1.4691 | 0.0 | 0.14 Other | | 0.1795 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19188e+06 ave 2.19188e+06 max 2.19188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191884 Ave neighs/atom = 273.9855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850236128212, Press = -1.24575715946723 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58067.223 -58067.223 -58416.998 -58416.998 338.28865 338.28865 45684.158 45684.158 1579.6121 1579.6121 31000 -58078.549 -58078.549 -58418.29 -58418.29 328.58514 328.58514 45689.636 45689.636 603.3576 603.3576 Loop time of 1080.99 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 300.276 hours/ns, 0.925 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1079 | 1079 | 1079 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34711 | 0.34711 | 0.34711 | 0.0 | 0.03 Output | 0.00023391 | 0.00023391 | 0.00023391 | 0.0 | 0.00 Modify | 1.4564 | 1.4564 | 1.4564 | 0.0 | 0.13 Other | | 0.1775 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191940 Ave neighs/atom = 273.9925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.830555043555, Press = 4.73438170766956 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58078.549 -58078.549 -58418.29 -58418.29 328.58514 328.58514 45689.636 45689.636 603.3576 603.3576 32000 -58068.376 -58068.376 -58414.937 -58414.937 335.18153 335.18153 45748.699 45748.699 -4410.6439 -4410.6439 Loop time of 1079.76 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 299.933 hours/ns, 0.926 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1077.8 | 1077.8 | 1077.8 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34714 | 0.34714 | 0.34714 | 0.0 | 0.03 Output | 0.0003507 | 0.0003507 | 0.0003507 | 0.0 | 0.00 Modify | 1.4501 | 1.4501 | 1.4501 | 0.0 | 0.13 Other | | 0.1779 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191912 Ave neighs/atom = 273.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.813218629625, Press = -1.85989783816114 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58068.376 -58068.376 -58414.937 -58414.937 335.18153 335.18153 45748.699 45748.699 -4410.6439 -4410.6439 33000 -58073.036 -58073.036 -58418.994 -58418.994 334.5975 334.5975 45678.4 45678.4 1781.3514 1781.3514 Loop time of 1071.75 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 297.708 hours/ns, 0.933 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1069.8 | 1069.8 | 1069.8 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34572 | 0.34572 | 0.34572 | 0.0 | 0.03 Output | 0.00023279 | 0.00023279 | 0.00023279 | 0.0 | 0.00 Modify | 1.4558 | 1.4558 | 1.4558 | 0.0 | 0.14 Other | | 0.1783 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19189e+06 ave 2.19189e+06 max 2.19189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191886 Ave neighs/atom = 273.98575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.868739422509, Press = -1.5825117331398 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58073.036 -58073.036 -58418.994 -58418.994 334.5975 334.5975 45678.4 45678.4 1781.3514 1781.3514 34000 -58063.668 -58063.668 -58412.355 -58412.355 337.23722 337.23722 45696.516 45696.516 550.90897 550.90897 Loop time of 1071.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 297.619 hours/ns, 0.933 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1069.5 | 1069.5 | 1069.5 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34383 | 0.34383 | 0.34383 | 0.0 | 0.03 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 1.4491 | 1.4491 | 1.4491 | 0.0 | 0.14 Other | | 0.1784 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.1919e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191904 Ave neighs/atom = 273.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.913184267205, Press = 1.84808844487308 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58063.668 -58063.668 -58412.355 -58412.355 337.23722 337.23722 45696.516 45696.516 550.90897 550.90897 35000 -58074.389 -58074.389 -58416.713 -58416.713 331.08321 331.08321 45722.807 45722.807 -2377.5975 -2377.5975 Loop time of 1071.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 297.768 hours/ns, 0.933 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1070 | 1070 | 1070 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34378 | 0.34378 | 0.34378 | 0.0 | 0.03 Output | 0.00028606 | 0.00028606 | 0.00028606 | 0.0 | 0.00 Modify | 1.4498 | 1.4498 | 1.4498 | 0.0 | 0.14 Other | | 0.1779 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19189e+06 ave 2.19189e+06 max 2.19189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191886 Ave neighs/atom = 273.98575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.950127464811, Press = -0.720591228405643 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58074.389 -58074.389 -58416.713 -58416.713 331.08321 331.08321 45722.807 45722.807 -2377.5975 -2377.5975 36000 -58069.283 -58069.283 -58411.823 -58411.823 331.29276 331.29276 45675.848 45675.848 2463.3498 2463.3498 Loop time of 1073.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 298.286 hours/ns, 0.931 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1071.9 | 1071.9 | 1071.9 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34501 | 0.34501 | 0.34501 | 0.0 | 0.03 Output | 0.00030944 | 0.00030944 | 0.00030944 | 0.0 | 0.00 Modify | 1.4565 | 1.4565 | 1.4565 | 0.0 | 0.14 Other | | 0.178 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19189e+06 ave 2.19189e+06 max 2.19189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191888 Ave neighs/atom = 273.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.964669965559, Press = -1.78723741902127 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58069.283 -58069.283 -58411.823 -58411.823 331.29276 331.29276 45675.848 45675.848 2463.3498 2463.3498 37000 -58071.225 -58071.225 -58413.95 -58413.95 331.4712 331.4712 45671.254 45671.254 2715.6308 2715.6308 Loop time of 1080.81 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 300.224 hours/ns, 0.925 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1078.8 | 1078.8 | 1078.8 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34555 | 0.34555 | 0.34555 | 0.0 | 0.03 Output | 0.00024541 | 0.00024541 | 0.00024541 | 0.0 | 0.00 Modify | 1.4555 | 1.4555 | 1.4555 | 0.0 | 0.13 Other | | 0.1786 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191920 Ave neighs/atom = 273.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.978973527468, Press = 6.13892156142107 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58071.225 -58071.225 -58413.95 -58413.95 331.4712 331.4712 45671.254 45671.254 2715.6308 2715.6308 38000 -58067.451 -58067.451 -58414.028 -58414.028 335.19653 335.19653 45739.746 45739.746 -3717.2782 -3717.2782 Loop time of 1069.61 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 297.115 hours/ns, 0.935 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1067.6 | 1067.6 | 1067.6 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3467 | 0.3467 | 0.3467 | 0.0 | 0.03 Output | 0.00024032 | 0.00024032 | 0.00024032 | 0.0 | 0.00 Modify | 1.443 | 1.443 | 1.443 | 0.0 | 0.13 Other | | 0.1767 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191928 Ave neighs/atom = 273.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.941830109526, Press = -0.549360568528807 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58067.451 -58067.451 -58414.028 -58414.028 335.19653 335.19653 45739.746 45739.746 -3717.2782 -3717.2782 39000 -58072.286 -58072.286 -58414.634 -58414.634 331.1058 331.1058 45680.077 45680.077 1849.2007 1849.2007 Loop time of 1066.76 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 296.321 hours/ns, 0.937 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1064.8 | 1064.8 | 1064.8 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34431 | 0.34431 | 0.34431 | 0.0 | 0.03 Output | 0.00023274 | 0.00023274 | 0.00023274 | 0.0 | 0.00 Modify | 1.4418 | 1.4418 | 1.4418 | 0.0 | 0.14 Other | | 0.1772 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19188e+06 ave 2.19188e+06 max 2.19188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191878 Ave neighs/atom = 273.98475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.952160081056, Press = -1.00487680342332 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58072.286 -58072.286 -58414.634 -58414.634 331.1058 331.1058 45680.077 45680.077 1849.2007 1849.2007 40000 -58063.602 -58063.602 -58411.124 -58411.124 336.11071 336.11071 45698.413 45698.413 483.17889 483.17889 Loop time of 1067 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 296.388 hours/ns, 0.937 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1065 | 1065 | 1065 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3447 | 0.3447 | 0.3447 | 0.0 | 0.03 Output | 0.00028392 | 0.00028392 | 0.00028392 | 0.0 | 0.00 Modify | 1.4365 | 1.4365 | 1.4365 | 0.0 | 0.13 Other | | 0.1762 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19188e+06 ave 2.19188e+06 max 2.19188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191884 Ave neighs/atom = 273.9855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.966319522519, Press = 1.60715020175676 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58063.602 -58063.602 -58411.124 -58411.124 336.11071 336.11071 45698.413 45698.413 483.17889 483.17889 41000 -58072.681 -58072.681 -58414.802 -58414.802 330.88676 330.88676 45723.522 45723.522 -2207.924 -2207.924 Loop time of 1069.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 297.000 hours/ns, 0.935 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1067.2 | 1067.2 | 1067.2 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34527 | 0.34527 | 0.34527 | 0.0 | 0.03 Output | 0.00029033 | 0.00029033 | 0.00029033 | 0.0 | 0.00 Modify | 1.457 | 1.457 | 1.457 | 0.0 | 0.14 Other | | 0.1764 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19188e+06 ave 2.19188e+06 max 2.19188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191884 Ave neighs/atom = 273.9855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.970879879671, Press = -0.542805140315649 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58072.681 -58072.681 -58414.802 -58414.802 330.88676 330.88676 45723.522 45723.522 -2207.924 -2207.924 42000 -58067.912 -58067.912 -58413.729 -58413.729 334.46174 334.46174 45668.011 45668.011 3122.419 3122.419 Loop time of 1078.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 299.562 hours/ns, 0.927 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1076.4 | 1076.4 | 1076.4 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34692 | 0.34692 | 0.34692 | 0.0 | 0.03 Output | 0.00029094 | 0.00029094 | 0.00029094 | 0.0 | 0.00 Modify | 1.4621 | 1.4621 | 1.4621 | 0.0 | 0.14 Other | | 0.1792 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19188e+06 ave 2.19188e+06 max 2.19188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191882 Ave neighs/atom = 273.98525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.985423089817, Press = -1.77979072202259 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58067.912 -58067.912 -58413.729 -58413.729 334.46174 334.46174 45668.011 45668.011 3122.419 3122.419 43000 -58075.175 -58075.175 -58423.333 -58423.333 336.72558 336.72558 45682.695 45682.695 1175.8828 1175.8828 Loop time of 1070.53 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 297.369 hours/ns, 0.934 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1068.6 | 1068.6 | 1068.6 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34279 | 0.34279 | 0.34279 | 0.0 | 0.03 Output | 0.00023743 | 0.00023743 | 0.00023743 | 0.0 | 0.00 Modify | 1.4335 | 1.4335 | 1.4335 | 0.0 | 0.13 Other | | 0.1756 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191934 Ave neighs/atom = 273.99175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.983329937698, Press = 3.55708654536909 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58075.175 -58075.175 -58423.333 -58423.333 336.72558 336.72558 45682.695 45682.695 1175.8828 1175.8828 44000 -58074.251 -58074.251 -58415.302 -58415.302 329.85199 329.85199 45724.118 45724.118 -2191.0815 -2191.0815 Loop time of 1066.23 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 296.175 hours/ns, 0.938 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1064.3 | 1064.3 | 1064.3 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34083 | 0.34083 | 0.34083 | 0.0 | 0.03 Output | 0.00024719 | 0.00024719 | 0.00024719 | 0.0 | 0.00 Modify | 1.4374 | 1.4374 | 1.4374 | 0.0 | 0.13 Other | | 0.1771 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191924 Ave neighs/atom = 273.9905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.974933382406, Press = -0.302346988308277 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58074.251 -58074.251 -58415.302 -58415.302 329.85199 329.85199 45724.118 45724.118 -2191.0815 -2191.0815 45000 -58069.596 -58069.596 -58416.037 -58416.037 335.0649 335.0649 45687.025 45687.025 1291.8263 1291.8263 Loop time of 1070.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 297.397 hours/ns, 0.934 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1068.6 | 1068.6 | 1068.6 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34723 | 0.34723 | 0.34723 | 0.0 | 0.03 Output | 0.00056308 | 0.00056308 | 0.00056308 | 0.0 | 0.00 Modify | 1.4646 | 1.4646 | 1.4646 | 0.0 | 0.14 Other | | 0.1782 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19189e+06 ave 2.19189e+06 max 2.19189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191888 Ave neighs/atom = 273.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.943868197338, Press = -0.637643726573261 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58069.596 -58069.596 -58416.037 -58416.037 335.0649 335.0649 45687.025 45687.025 1291.8263 1291.8263 46000 -58071.45 -58071.45 -58415.139 -58415.139 332.40305 332.40305 45692.415 45692.415 773.43233 773.43233 Loop time of 1080.07 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 300.021 hours/ns, 0.926 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1078.1 | 1078.1 | 1078.1 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34863 | 0.34863 | 0.34863 | 0.0 | 0.03 Output | 0.00023475 | 0.00023475 | 0.00023475 | 0.0 | 0.00 Modify | 1.4826 | 1.4826 | 1.4826 | 0.0 | 0.14 Other | | 0.1798 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.1919e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191898 Ave neighs/atom = 273.98725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.953686293173, Press = 1.35440738980983 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58071.45 -58071.45 -58415.139 -58415.139 332.40305 332.40305 45692.415 45692.415 773.43233 773.43233 47000 -58073.341 -58073.341 -58413.064 -58413.064 328.56749 328.56749 45732.21 45732.21 -2944.0478 -2944.0478 Loop time of 1059.55 on 1 procs for 1000 steps with 8000 atoms Performance: 0.082 ns/day, 294.319 hours/ns, 0.944 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1057.6 | 1057.6 | 1057.6 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34268 | 0.34268 | 0.34268 | 0.0 | 0.03 Output | 0.00032916 | 0.00032916 | 0.00032916 | 0.0 | 0.00 Modify | 1.4381 | 1.4381 | 1.4381 | 0.0 | 0.14 Other | | 0.1759 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19189e+06 ave 2.19189e+06 max 2.19189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191890 Ave neighs/atom = 273.98625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.92072498545, Press = -0.524619064460639 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58073.341 -58073.341 -58413.064 -58413.064 328.56749 328.56749 45732.21 45732.21 -2944.0478 -2944.0478 48000 -58070.795 -58070.795 -58418.053 -58418.053 335.85518 335.85518 45657.23 45657.23 3855.5219 3855.5219 Loop time of 1057.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.082 ns/day, 293.830 hours/ns, 0.945 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1055.8 | 1055.8 | 1055.8 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3401 | 0.3401 | 0.3401 | 0.0 | 0.03 Output | 0.00023607 | 0.00023607 | 0.00023607 | 0.0 | 0.00 Modify | 1.4251 | 1.4251 | 1.4251 | 0.0 | 0.13 Other | | 0.1758 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19188e+06 ave 2.19188e+06 max 2.19188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191880 Ave neighs/atom = 273.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.913716491317, Press = -1.96886255878171 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58070.795 -58070.795 -58418.053 -58418.053 335.85518 335.85518 45657.23 45657.23 3855.5219 3855.5219 49000 -58068.846 -58068.846 -58417.429 -58417.429 337.13592 337.13592 45692.155 45692.155 688.50298 688.50298 Loop time of 1062.85 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 295.236 hours/ns, 0.941 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1060.9 | 1060.9 | 1060.9 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34353 | 0.34353 | 0.34353 | 0.0 | 0.03 Output | 0.0002349 | 0.0002349 | 0.0002349 | 0.0 | 0.00 Modify | 1.4298 | 1.4298 | 1.4298 | 0.0 | 0.13 Other | | 0.1762 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191926 Ave neighs/atom = 273.99075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.9089829329, Press = 1.83619609612902 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58068.846 -58068.846 -58417.429 -58417.429 337.13592 337.13592 45692.155 45692.155 688.50298 688.50298 50000 -58074.2 -58074.2 -58412.376 -58412.376 327.07069 327.07069 45714.329 45714.329 -1258.5301 -1258.5301 Loop time of 1057.71 on 1 procs for 1000 steps with 8000 atoms Performance: 0.082 ns/day, 293.808 hours/ns, 0.945 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1055.8 | 1055.8 | 1055.8 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34215 | 0.34215 | 0.34215 | 0.0 | 0.03 Output | 0.00023712 | 0.00023712 | 0.00023712 | 0.0 | 0.00 Modify | 1.4374 | 1.4374 | 1.4374 | 0.0 | 0.14 Other | | 0.178 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191928 Ave neighs/atom = 273.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.91731558188, Press = -0.118837961879852 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58074.2 -58074.2 -58412.376 -58412.376 327.07069 327.07069 45714.329 45714.329 -1258.5301 -1258.5301 51000 -58067.595 -58067.595 -58408.945 -58408.945 330.141 330.141 45688.437 45688.437 1367.0125 1367.0125 Loop time of 1058.44 on 1 procs for 1000 steps with 8000 atoms Performance: 0.082 ns/day, 294.011 hours/ns, 0.945 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1056.5 | 1056.5 | 1056.5 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33958 | 0.33958 | 0.33958 | 0.0 | 0.03 Output | 0.00024013 | 0.00024013 | 0.00024013 | 0.0 | 0.00 Modify | 1.4197 | 1.4197 | 1.4197 | 0.0 | 0.13 Other | | 0.1772 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19187e+06 ave 2.19187e+06 max 2.19187e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191872 Ave neighs/atom = 273.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.888037706176, Press = -0.481961403745913 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58067.595 -58067.595 -58408.945 -58408.945 330.141 330.141 45688.437 45688.437 1367.0125 1367.0125 52000 -58074.446 -58074.446 -58419.078 -58419.078 333.31526 333.31526 45689.9 45689.9 557.97196 557.97196 Loop time of 1062.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 295.008 hours/ns, 0.942 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1060.1 | 1060.1 | 1060.1 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34347 | 0.34347 | 0.34347 | 0.0 | 0.03 Output | 0.00028867 | 0.00028867 | 0.00028867 | 0.0 | 0.00 Modify | 1.4359 | 1.4359 | 1.4359 | 0.0 | 0.14 Other | | 0.1775 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191928 Ave neighs/atom = 273.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882988856687, Press = 1.69220744171798 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58074.446 -58074.446 -58419.078 -58419.078 333.31526 333.31526 45689.9 45689.9 557.97196 557.97196 53000 -58064.204 -58064.204 -58408.155 -58408.155 332.65705 332.65705 45756.33 45756.33 -4840.3024 -4840.3024 Loop time of 1063.76 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 295.489 hours/ns, 0.940 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1061.8 | 1061.8 | 1061.8 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34007 | 0.34007 | 0.34007 | 0.0 | 0.03 Output | 0.00028903 | 0.00028903 | 0.00028903 | 0.0 | 0.00 Modify | 1.4287 | 1.4287 | 1.4287 | 0.0 | 0.13 Other | | 0.1757 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191918 Ave neighs/atom = 273.98975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.898904036647, Press = -0.831139735303341 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58064.204 -58064.204 -58408.155 -58408.155 332.65705 332.65705 45756.33 45756.33 -4840.3024 -4840.3024 54000 -58070.329 -58070.329 -58412.231 -58412.231 330.67538 330.67538 45674.552 45674.552 2540.2513 2540.2513 Loop time of 1060.67 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 294.630 hours/ns, 0.943 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1058.7 | 1058.7 | 1058.7 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34458 | 0.34458 | 0.34458 | 0.0 | 0.03 Output | 0.00036771 | 0.00036771 | 0.00036771 | 0.0 | 0.00 Modify | 1.4351 | 1.4351 | 1.4351 | 0.0 | 0.14 Other | | 0.1763 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19184e+06 ave 2.19184e+06 max 2.19184e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191840 Ave neighs/atom = 273.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.920000341441, Press = -1.11234645514743 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58070.329 -58070.329 -58412.231 -58412.231 330.67538 330.67538 45674.552 45674.552 2540.2513 2540.2513 55000 -58067.615 -58067.615 -58414.337 -58414.337 335.33695 335.33695 45695.738 45695.738 416.51047 416.51047 Loop time of 1077.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 299.223 hours/ns, 0.928 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1075.2 | 1075.2 | 1075.2 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34354 | 0.34354 | 0.34354 | 0.0 | 0.03 Output | 0.00024575 | 0.00024575 | 0.00024575 | 0.0 | 0.00 Modify | 1.4475 | 1.4475 | 1.4475 | 0.0 | 0.13 Other | | 0.1784 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191918 Ave neighs/atom = 273.98975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.953187523475, Press = 0.775998513391404 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58067.615 -58067.615 -58414.337 -58414.337 335.33695 335.33695 45695.738 45695.738 416.51047 416.51047 56000 -58075.398 -58075.398 -58420.472 -58420.472 333.74251 333.74251 45712.166 45712.166 -1516.5227 -1516.5227 Loop time of 1077.27 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 299.243 hours/ns, 0.928 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1075.3 | 1075.3 | 1075.3 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34484 | 0.34484 | 0.34484 | 0.0 | 0.03 Output | 0.00028868 | 0.00028868 | 0.00028868 | 0.0 | 0.00 Modify | 1.4622 | 1.4622 | 1.4622 | 0.0 | 0.14 Other | | 0.1783 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191918 Ave neighs/atom = 273.98975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945908252084, Press = -0.0143872756085217 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58075.398 -58075.398 -58420.472 -58420.472 333.74251 333.74251 45712.166 45712.166 -1516.5227 -1516.5227 57000 -58074.307 -58074.307 -58418.704 -58418.704 333.08775 333.08775 45687.433 45687.433 1013.9001 1013.9001 Loop time of 1066.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 296.229 hours/ns, 0.938 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1064.5 | 1064.5 | 1064.5 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34244 | 0.34244 | 0.34244 | 0.0 | 0.03 Output | 0.00024134 | 0.00024134 | 0.00024134 | 0.0 | 0.00 Modify | 1.4345 | 1.4345 | 1.4345 | 0.0 | 0.13 Other | | 0.1766 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.1919e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191896 Ave neighs/atom = 273.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.949395562759, Press = -0.730854546644981 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -58074.307 -58074.307 -58418.704 -58418.704 333.08775 333.08775 45687.433 45687.433 1013.9001 1013.9001 58000 -58072.251 -58072.251 -58417.58 -58417.58 333.99007 333.99007 45675.762 45675.762 2229.8378 2229.8378 Loop time of 1064.57 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 295.715 hours/ns, 0.939 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1062.6 | 1062.6 | 1062.6 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34053 | 0.34053 | 0.34053 | 0.0 | 0.03 Output | 0.00023368 | 0.00023368 | 0.00023368 | 0.0 | 0.00 Modify | 1.4284 | 1.4284 | 1.4284 | 0.0 | 0.13 Other | | 0.1759 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191916 Ave neighs/atom = 273.9895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917215195532, Press = 1.7463945196918 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -58072.251 -58072.251 -58417.58 -58417.58 333.99007 333.99007 45675.762 45675.762 2229.8378 2229.8378 59000 -58073.417 -58073.417 -58415.257 -58415.257 330.61481 330.61481 45745.674 45745.674 -4333.2059 -4333.2059 Loop time of 1062.19 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 295.052 hours/ns, 0.941 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1060.2 | 1060.2 | 1060.2 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34222 | 0.34222 | 0.34222 | 0.0 | 0.03 Output | 0.00029043 | 0.00029043 | 0.00029043 | 0.0 | 0.00 Modify | 1.4505 | 1.4505 | 1.4505 | 0.0 | 0.14 Other | | 0.1765 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191950 Ave neighs/atom = 273.99375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.919075086772, Press = 0.0145092253651615 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -58073.417 -58073.417 -58415.257 -58415.257 330.61481 330.61481 45745.674 45745.674 -4333.2059 -4333.2059 60000 -58067.851 -58067.851 -58409.534 -58409.534 330.4627 330.4627 45687.843 45687.843 1437.5377 1437.5377 Loop time of 1055.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.082 ns/day, 293.230 hours/ns, 0.947 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1053.7 | 1053.7 | 1053.7 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34217 | 0.34217 | 0.34217 | 0.0 | 0.03 Output | 0.00023523 | 0.00023523 | 0.00023523 | 0.0 | 0.00 Modify | 1.4263 | 1.4263 | 1.4263 | 0.0 | 0.14 Other | | 0.1756 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.1919e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191898 Ave neighs/atom = 273.98725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891204576075, Press = -0.991674684416458 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -58067.851 -58067.851 -58409.534 -58409.534 330.4627 330.4627 45687.843 45687.843 1437.5377 1437.5377 61000 -58073.604 -58073.604 -58413.922 -58413.922 329.14248 329.14248 45679.387 45679.387 1718.6095 1718.6095 Loop time of 1058.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.082 ns/day, 294.055 hours/ns, 0.945 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1056.6 | 1056.6 | 1056.6 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34159 | 0.34159 | 0.34159 | 0.0 | 0.03 Output | 0.0003769 | 0.0003769 | 0.0003769 | 0.0 | 0.00 Modify | 1.4356 | 1.4356 | 1.4356 | 0.0 | 0.14 Other | | 0.1761 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.1919e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191896 Ave neighs/atom = 273.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.896257062136, Press = 1.24546910348682 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -58073.604 -58073.604 -58413.922 -58413.922 329.14248 329.14248 45679.387 45679.387 1718.6095 1718.6095 62000 -58065.986 -58065.986 -58411.111 -58411.111 333.79119 333.79119 45732.912 45732.912 -2731.4423 -2731.4423 Loop time of 1062.57 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 295.157 hours/ns, 0.941 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1060.6 | 1060.6 | 1060.6 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34209 | 0.34209 | 0.34209 | 0.0 | 0.03 Output | 0.00023227 | 0.00023227 | 0.00023227 | 0.0 | 0.00 Modify | 1.4495 | 1.4495 | 1.4495 | 0.0 | 0.14 Other | | 0.1779 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19192e+06 ave 2.19192e+06 max 2.19192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191918 Ave neighs/atom = 273.98975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.896536465299, Press = 0.260453500856604 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -58065.986 -58065.986 -58411.111 -58411.111 333.79119 333.79119 45732.912 45732.912 -2731.4423 -2731.4423 63000 -58073.028 -58073.028 -58412.935 -58412.935 328.74556 328.74556 45689.961 45689.961 1054.3383 1054.3383 Loop time of 1061.44 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 294.844 hours/ns, 0.942 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1059.5 | 1059.5 | 1059.5 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34313 | 0.34313 | 0.34313 | 0.0 | 0.03 Output | 0.00027544 | 0.00027544 | 0.00027544 | 0.0 | 0.00 Modify | 1.4352 | 1.4352 | 1.4352 | 0.0 | 0.14 Other | | 0.177 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19186e+06 ave 2.19186e+06 max 2.19186e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191858 Ave neighs/atom = 273.98225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.889099911123, Press = -0.952987142849203 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -58073.028 -58073.028 -58412.935 -58412.935 328.74556 328.74556 45689.961 45689.961 1054.3383 1054.3383 64000 -58069.666 -58069.666 -58417.978 -58417.978 336.87475 336.87475 45674.867 45674.867 2427.0279 2427.0279 Loop time of 1067.11 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 296.419 hours/ns, 0.937 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1065.1 | 1065.1 | 1065.1 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34455 | 0.34455 | 0.34455 | 0.0 | 0.03 Output | 0.00031779 | 0.00031779 | 0.00031779 | 0.0 | 0.00 Modify | 1.4421 | 1.4421 | 1.4421 | 0.0 | 0.14 Other | | 0.176 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191928 Ave neighs/atom = 273.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.881305197966, Press = 1.13359952790922 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -58069.666 -58069.666 -58417.978 -58417.978 336.87475 336.87475 45674.867 45674.867 2427.0279 2427.0279 65000 -58066.236 -58066.236 -58408.118 -58408.118 330.65578 330.65578 45737.292 45737.292 -3145.3912 -3145.3912 Loop time of 1062.96 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 295.266 hours/ns, 0.941 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1061 | 1061 | 1061 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34394 | 0.34394 | 0.34394 | 0.0 | 0.03 Output | 0.00023614 | 0.00023614 | 0.00023614 | 0.0 | 0.00 Modify | 1.4269 | 1.4269 | 1.4269 | 0.0 | 0.13 Other | | 0.1753 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191948 Ave neighs/atom = 273.9935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.86416141065, Press = 0.587649260064091 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -58066.236 -58066.236 -58408.118 -58408.118 330.65578 330.65578 45737.292 45737.292 -3145.3912 -3145.3912 66000 -58067.39 -58067.39 -58412.008 -58412.008 333.30158 333.30158 45697.987 45697.987 249.10227 249.10227 Loop time of 1064.72 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 295.755 hours/ns, 0.939 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1062.8 | 1062.8 | 1062.8 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34374 | 0.34374 | 0.34374 | 0.0 | 0.03 Output | 0.00023316 | 0.00023316 | 0.00023316 | 0.0 | 0.00 Modify | 1.4408 | 1.4408 | 1.4408 | 0.0 | 0.14 Other | | 0.1777 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19185e+06 ave 2.19185e+06 max 2.19185e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191854 Ave neighs/atom = 273.98175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872010579556, Press = -1.06097018102635 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -58067.39 -58067.39 -58412.008 -58412.008 333.30158 333.30158 45697.987 45697.987 249.10227 249.10227 67000 -58060.984 -58060.984 -58404.657 -58404.657 332.38816 332.38816 45686.233 45686.233 1826.9803 1826.9803 Loop time of 1069.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 297.065 hours/ns, 0.935 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1067.4 | 1067.4 | 1067.4 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3461 | 0.3461 | 0.3461 | 0.0 | 0.03 Output | 0.00031312 | 0.00031312 | 0.00031312 | 0.0 | 0.00 Modify | 1.4711 | 1.4711 | 1.4711 | 0.0 | 0.14 Other | | 0.179 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.1919e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191902 Ave neighs/atom = 273.98775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879953001342, Press = 0.637256004014861 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -58060.984 -58060.984 -58404.657 -58404.657 332.38816 332.38816 45686.233 45686.233 1826.9803 1826.9803 68000 -58072.417 -58072.417 -58416.038 -58416.038 332.33737 332.33737 45712.68 45712.68 -1341.508 -1341.508 Loop time of 1067.44 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 296.510 hours/ns, 0.937 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1065.5 | 1065.5 | 1065.5 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34088 | 0.34088 | 0.34088 | 0.0 | 0.03 Output | 0.00028675 | 0.00028675 | 0.00028675 | 0.0 | 0.00 Modify | 1.4342 | 1.4342 | 1.4342 | 0.0 | 0.13 Other | | 0.1752 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19189e+06 ave 2.19189e+06 max 2.19189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191892 Ave neighs/atom = 273.9865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905269028051, Press = 0.423093677156842 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -58072.417 -58072.417 -58416.038 -58416.038 332.33737 332.33737 45712.68 45712.68 -1341.508 -1341.508 69000 -58067.899 -58067.899 -58416.819 -58416.819 337.46295 337.46295 45700.848 45700.848 -135.95837 -135.95837 Loop time of 1059.57 on 1 procs for 1000 steps with 8000 atoms Performance: 0.082 ns/day, 294.325 hours/ns, 0.944 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1057.6 | 1057.6 | 1057.6 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33952 | 0.33952 | 0.33952 | 0.0 | 0.03 Output | 0.00023636 | 0.00023636 | 0.00023636 | 0.0 | 0.00 Modify | 1.4234 | 1.4234 | 1.4234 | 0.0 | 0.13 Other | | 0.1749 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19186e+06 ave 2.19186e+06 max 2.19186e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191862 Ave neighs/atom = 273.98275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.907760986267, Press = -0.326684421160238 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -58067.899 -58067.899 -58416.819 -58416.819 337.46295 337.46295 45700.848 45700.848 -135.95837 -135.95837 70000 -58074.95 -58074.95 -58413.297 -58413.297 327.23699 327.23699 45692.1 45692.1 626.89723 626.89723 Loop time of 1073.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 298.172 hours/ns, 0.932 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1071.5 | 1071.5 | 1071.5 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34245 | 0.34245 | 0.34245 | 0.0 | 0.03 Output | 0.0002952 | 0.0002952 | 0.0002952 | 0.0 | 0.00 Modify | 1.4384 | 1.4384 | 1.4384 | 0.0 | 0.13 Other | | 0.1771 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.1919e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191900 Ave neighs/atom = 273.9875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.912923008042, Press = 0.232484622305108 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -58074.95 -58074.95 -58413.297 -58413.297 327.23699 327.23699 45692.1 45692.1 626.89723 626.89723 71000 -58068.423 -58068.423 -58415.748 -58415.748 335.9197 335.9197 45706.093 45706.093 -563.60123 -563.60123 Loop time of 1082.21 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 300.613 hours/ns, 0.924 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1080.2 | 1080.2 | 1080.2 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34966 | 0.34966 | 0.34966 | 0.0 | 0.03 Output | 0.00031833 | 0.00031833 | 0.00031833 | 0.0 | 0.00 Modify | 1.4804 | 1.4804 | 1.4804 | 0.0 | 0.14 Other | | 0.1798 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19187e+06 ave 2.19187e+06 max 2.19187e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191870 Ave neighs/atom = 273.98375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.903668545061, Press = 0.0951062926367835 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -58068.423 -58068.423 -58415.748 -58415.748 335.9197 335.9197 45706.093 45706.093 -563.60123 -563.60123 72000 -58076.497 -58076.497 -58419.6 -58419.6 331.83629 331.83629 45693.68 45693.68 214.80134 214.80134 Loop time of 1074.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 298.340 hours/ns, 0.931 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1072 | 1072 | 1072 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34544 | 0.34544 | 0.34544 | 0.0 | 0.03 Output | 0.00024058 | 0.00024058 | 0.00024058 | 0.0 | 0.00 Modify | 1.4629 | 1.4629 | 1.4629 | 0.0 | 0.14 Other | | 0.1788 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19189e+06 ave 2.19189e+06 max 2.19189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191890 Ave neighs/atom = 273.98625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89019022907, Press = -0.0655485614685487 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -58076.497 -58076.497 -58419.6 -58419.6 331.83629 331.83629 45693.68 45693.68 214.80134 214.80134 73000 -58066.751 -58066.751 -58413.412 -58413.412 335.27708 335.27708 45702.237 45702.237 -7.6794003 -7.6794003 Loop time of 1066.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 296.239 hours/ns, 0.938 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1064.5 | 1064.5 | 1064.5 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34354 | 0.34354 | 0.34354 | 0.0 | 0.03 Output | 0.00023208 | 0.00023208 | 0.00023208 | 0.0 | 0.00 Modify | 1.4424 | 1.4424 | 1.4424 | 0.0 | 0.14 Other | | 0.1768 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191912 Ave neighs/atom = 273.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.895683481274, Press = 0.215077289236263 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -58066.751 -58066.751 -58413.412 -58413.412 335.27708 335.27708 45702.237 45702.237 -7.6794003 -7.6794003 74000 -58073.479 -58073.479 -58417.493 -58417.493 332.71758 332.71758 45703.123 45703.123 -452.9836 -452.9836 Loop time of 1056.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.082 ns/day, 293.419 hours/ns, 0.947 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1054.3 | 1054.3 | 1054.3 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34162 | 0.34162 | 0.34162 | 0.0 | 0.03 Output | 0.00036593 | 0.00036593 | 0.00036593 | 0.0 | 0.00 Modify | 1.4419 | 1.4419 | 1.4419 | 0.0 | 0.14 Other | | 0.1765 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19188e+06 ave 2.19188e+06 max 2.19188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191884 Ave neighs/atom = 273.9855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.913464805715, Press = -0.151361137391124 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -58073.479 -58073.479 -58417.493 -58417.493 332.71758 332.71758 45703.123 45703.123 -452.9836 -452.9836 75000 -58060.233 -58060.233 -58413.824 -58413.824 341.97992 341.97992 45693.122 45693.122 976.30076 976.30076 Loop time of 1075.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 298.787 hours/ns, 0.930 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1073.6 | 1073.6 | 1073.6 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3479 | 0.3479 | 0.3479 | 0.0 | 0.03 Output | 0.00024022 | 0.00024022 | 0.00024022 | 0.0 | 0.00 Modify | 1.4785 | 1.4785 | 1.4785 | 0.0 | 0.14 Other | | 0.1794 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19191e+06 ave 2.19191e+06 max 2.19191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191914 Ave neighs/atom = 273.98925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.924348845998, Press = 0.0314254754009661 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -58060.233 -58060.233 -58413.824 -58413.824 341.97992 341.97992 45693.122 45693.122 976.30076 976.30076 76000 -58073.35 -58073.35 -58418.508 -58418.508 333.82435 333.82435 45707.146 45707.146 -774.46927 -774.46927 Loop time of 1074.51 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 298.474 hours/ns, 0.931 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1072.5 | 1072.5 | 1072.5 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3467 | 0.3467 | 0.3467 | 0.0 | 0.03 Output | 0.0024214 | 0.0024214 | 0.0024214 | 0.0 | 0.00 Modify | 1.4616 | 1.4616 | 1.4616 | 0.0 | 0.14 Other | | 0.1794 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19193e+06 ave 2.19193e+06 max 2.19193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191928 Ave neighs/atom = 273.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.94367727352, Press = 0.563315580402173 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -58073.35 -58073.35 -58418.508 -58418.508 333.82435 333.82435 45707.146 45707.146 -774.46927 -774.46927 77000 -58064.734 -58064.734 -58415.539 -58415.539 339.2851 339.2851 45717.949 45717.949 -1445.1107 -1445.1107 Loop time of 1073.68 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 298.245 hours/ns, 0.931 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1071.7 | 1071.7 | 1071.7 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34416 | 0.34416 | 0.34416 | 0.0 | 0.03 Output | 0.00024219 | 0.00024219 | 0.00024219 | 0.0 | 0.00 Modify | 1.4541 | 1.4541 | 1.4541 | 0.0 | 0.14 Other | | 0.178 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191936 Ave neighs/atom = 273.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.964314122716, Press = -0.924391074531283 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -58064.734 -58064.734 -58415.539 -58415.539 339.2851 339.2851 45717.949 45717.949 -1445.1107 -1445.1107 78000 -58068.144 -58068.144 -58416.227 -58416.227 336.6524 336.6524 45659.904 45659.904 3677.7341 3677.7341 Loop time of 1069.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 297.072 hours/ns, 0.935 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1067.5 | 1067.5 | 1067.5 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34345 | 0.34345 | 0.34345 | 0.0 | 0.03 Output | 0.00023867 | 0.00023867 | 0.00023867 | 0.0 | 0.00 Modify | 1.4548 | 1.4548 | 1.4548 | 0.0 | 0.14 Other | | 0.1778 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 2.1919e+06 ave 2.1919e+06 max 2.1919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191900 Ave neighs/atom = 273.9875 Neighbor list builds = 0 Dangerous builds = 0 45699.9671939144 LAMMPS calculation completed