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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0 0 0) to (28.636573 28.636573 28.636573) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.636573 28.636573 28.636573) create_atoms CPU = 0.004 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23483.5175609808 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_196726067688_001#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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8504.2527 -8504.2527 -8580 -8580 293.15 293.15 23483.518 23483.518 3445.2568 3445.2568 1000 -8425.0615 -8425.0615 -8498.2437 -8498.2437 283.22279 283.22279 23696.779 23696.779 2354.5707 2354.5707 Loop time of 101.315 on 1 procs for 1000 steps with 2000 atoms Performance: 0.853 ns/day, 28.143 hours/ns, 9.870 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.81 | 100.81 | 100.81 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075878 | 0.075878 | 0.075878 | 0.0 | 0.07 Output | 0.00027294 | 0.00027294 | 0.00027294 | 0.0 | 0.00 Modify | 0.37488 | 0.37488 | 0.37488 | 0.0 | 0.37 Other | | 0.05849 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8425.0615 -8425.0615 -8498.2437 -8498.2437 283.22279 283.22279 23696.779 23696.779 2354.5707 2354.5707 2000 -8425.5507 -8425.5507 -8499.3896 -8499.3896 285.76424 285.76424 23721.619 23721.619 410.12928 410.12928 Loop time of 112.979 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.383 hours/ns, 8.851 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.42 | 112.42 | 112.42 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081581 | 0.081581 | 0.081581 | 0.0 | 0.07 Output | 0.00027128 | 0.00027128 | 0.00027128 | 0.0 | 0.00 Modify | 0.41411 | 0.41411 | 0.41411 | 0.0 | 0.37 Other | | 0.06259 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961 ave 2961 max 2961 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: 116892 ave 116892 max 116892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116892 Ave neighs/atom = 58.446 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8425.5507 -8425.5507 -8499.3896 -8499.3896 285.76424 285.76424 23721.619 23721.619 410.12928 410.12928 3000 -8426.7269 -8426.7269 -8500.5826 -8500.5826 285.82916 285.82916 23743.055 23743.055 -1234.3604 -1234.3604 Loop time of 113.101 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.417 hours/ns, 8.842 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 | 112.55 | 112.55 | 112.55 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080811 | 0.080811 | 0.080811 | 0.0 | 0.07 Output | 0.00032009 | 0.00032009 | 0.00032009 | 0.0 | 0.00 Modify | 0.41178 | 0.41178 | 0.41178 | 0.0 | 0.36 Other | | 0.06214 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959 ave 2959 max 2959 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: 116838 ave 116838 max 116838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116838 Ave neighs/atom = 58.419 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8426.7269 -8426.7269 -8500.5826 -8500.5826 285.82916 285.82916 23743.055 23743.055 -1234.3604 -1234.3604 4000 -8424.0321 -8424.0321 -8500.6266 -8500.6266 296.42885 296.42885 23761.93 23761.93 -2468.0195 -2468.0195 Loop time of 113.348 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.486 hours/ns, 8.822 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.78 | 112.78 | 112.78 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08201 | 0.08201 | 0.08201 | 0.0 | 0.07 Output | 0.0002763 | 0.0002763 | 0.0002763 | 0.0 | 0.00 Modify | 0.4214 | 0.4214 | 0.4214 | 0.0 | 0.37 Other | | 0.06261 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959 ave 2959 max 2959 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: 116722 ave 116722 max 116722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116722 Ave neighs/atom = 58.361 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8424.0321 -8424.0321 -8500.6266 -8500.6266 296.42885 296.42885 23761.93 23761.93 -2468.0195 -2468.0195 5000 -8427.4692 -8427.4692 -8499.5572 -8499.5572 278.98779 278.98779 23752.798 23752.798 -1971.6949 -1971.6949 Loop time of 113.525 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.535 hours/ns, 8.809 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.96 | 112.96 | 112.96 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082385 | 0.082385 | 0.082385 | 0.0 | 0.07 Output | 0.00029335 | 0.00029335 | 0.00029335 | 0.0 | 0.00 Modify | 0.42355 | 0.42355 | 0.42355 | 0.0 | 0.37 Other | | 0.06255 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951 ave 2951 max 2951 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: 116668 ave 116668 max 116668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116668 Ave neighs/atom = 58.334 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.255943018887, Press = -606.699703675584 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8427.4692 -8427.4692 -8499.5572 -8499.5572 278.98779 278.98779 23752.798 23752.798 -1971.6949 -1971.6949 6000 -8425.5639 -8425.5639 -8501.0979 -8501.0979 292.32427 292.32427 23745.712 23745.712 -1538.658 -1538.658 Loop time of 113.445 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.513 hours/ns, 8.815 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.85 | 112.85 | 112.85 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083183 | 0.083183 | 0.083183 | 0.0 | 0.07 Output | 0.00024039 | 0.00024039 | 0.00024039 | 0.0 | 0.00 Modify | 0.44537 | 0.44537 | 0.44537 | 0.0 | 0.39 Other | | 0.06259 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955 ave 2955 max 2955 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: 116696 ave 116696 max 116696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116696 Ave neighs/atom = 58.348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.324262629359, Press = -82.0118333269702 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8425.5639 -8425.5639 -8501.0979 -8501.0979 292.32427 292.32427 23745.712 23745.712 -1538.658 -1538.658 7000 -8425.811 -8425.811 -8498.8614 -8498.8614 282.71254 282.71254 23719.756 23719.756 657.25066 657.25066 Loop time of 113.515 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.532 hours/ns, 8.809 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.92 | 112.92 | 112.92 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082636 | 0.082636 | 0.082636 | 0.0 | 0.07 Output | 0.00023297 | 0.00023297 | 0.00023297 | 0.0 | 0.00 Modify | 0.44481 | 0.44481 | 0.44481 | 0.0 | 0.39 Other | | 0.06304 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965 ave 2965 max 2965 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: 116724 ave 116724 max 116724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116724 Ave neighs/atom = 58.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.661027613608, Press = -25.6586009410291 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8425.811 -8425.811 -8498.8614 -8498.8614 282.71254 282.71254 23719.756 23719.756 657.25066 657.25066 8000 -8427.231 -8427.231 -8502.4205 -8502.4205 290.99084 290.99084 23709.782 23709.782 1000.841 1000.841 Loop time of 113.419 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.505 hours/ns, 8.817 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.83 | 112.83 | 112.83 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082556 | 0.082556 | 0.082556 | 0.0 | 0.07 Output | 0.00020322 | 0.00020322 | 0.00020322 | 0.0 | 0.00 Modify | 0.44557 | 0.44557 | 0.44557 | 0.0 | 0.39 Other | | 0.06371 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958 ave 2958 max 2958 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: 116832 ave 116832 max 116832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116832 Ave neighs/atom = 58.416 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.58421036629, Press = -8.90144834847275 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8427.231 -8427.231 -8502.4205 -8502.4205 290.99084 290.99084 23709.782 23709.782 1000.841 1000.841 9000 -8425.9587 -8425.9587 -8501.4154 -8501.4154 292.0254 292.0254 23707.647 23707.647 1303.108 1303.108 Loop time of 113.406 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.502 hours/ns, 8.818 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.81 | 112.81 | 112.81 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082202 | 0.082202 | 0.082202 | 0.0 | 0.07 Output | 0.00021597 | 0.00021597 | 0.00021597 | 0.0 | 0.00 Modify | 0.44609 | 0.44609 | 0.44609 | 0.0 | 0.39 Other | | 0.06241 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954 ave 2954 max 2954 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: 116696 ave 116696 max 116696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116696 Ave neighs/atom = 58.348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.175758292512, Press = -1.17673080455728 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8425.9587 -8425.9587 -8501.4154 -8501.4154 292.0254 292.0254 23707.647 23707.647 1303.108 1303.108 10000 -8424.2658 -8424.2658 -8500.2982 -8500.2982 294.25347 294.25347 23714.023 23714.023 1061.5287 1061.5287 Loop time of 113.477 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.521 hours/ns, 8.812 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.89 | 112.89 | 112.89 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081994 | 0.081994 | 0.081994 | 0.0 | 0.07 Output | 0.00023319 | 0.00023319 | 0.00023319 | 0.0 | 0.00 Modify | 0.44532 | 0.44532 | 0.44532 | 0.0 | 0.39 Other | | 0.06297 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954 ave 2954 max 2954 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: 116710 ave 116710 max 116710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11671078 Ave neighs/atom = 58.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.45284094379, Press = 4.9856866130488 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8415.7979 -8415.7979 -8496.1675 -8496.1675 311.0384 311.0384 23747.534 23747.534 -546.38475 -546.38475 11000 -8413.7988 -8413.7988 -8496.1683 -8496.1683 318.77842 318.77842 23775.257 23775.257 -2352.217 -2352.217 Loop time of 113.027 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.396 hours/ns, 8.847 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 | 112.43 | 112.43 | 112.43 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083939 | 0.083939 | 0.083939 | 0.0 | 0.07 Output | 0.00016979 | 0.00016979 | 0.00016979 | 0.0 | 0.00 Modify | 0.44646 | 0.44646 | 0.44646 | 0.0 | 0.40 Other | | 0.06346 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2964 ave 2964 max 2964 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: 116808 ave 116808 max 116808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116808 Ave neighs/atom = 58.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.435630567628, Press = 3.5538492357192 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8413.7988 -8413.7988 -8496.1683 -8496.1683 318.77842 318.77842 23775.257 23775.257 -2352.217 -2352.217 12000 -8415.3914 -8415.3914 -8495.382 -8495.382 309.57158 309.57158 23787.979 23787.979 -3198.9764 -3198.9764 Loop time of 103.305 on 1 procs for 1000 steps with 2000 atoms Performance: 0.836 ns/day, 28.696 hours/ns, 9.680 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 | 102.77 | 102.77 | 102.77 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07735 | 0.07735 | 0.07735 | 0.0 | 0.07 Output | 0.00026532 | 0.00026532 | 0.00026532 | 0.0 | 0.00 Modify | 0.395 | 0.395 | 0.395 | 0.0 | 0.38 Other | | 0.0589 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959 ave 2959 max 2959 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: 116750 ave 116750 max 116750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116750 Ave neighs/atom = 58.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.314952781247, Press = 10.4474838207165 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8415.3914 -8415.3914 -8495.382 -8495.382 309.57158 309.57158 23787.979 23787.979 -3198.9764 -3198.9764 13000 -8415.8917 -8415.8917 -8495.5772 -8495.5772 308.39102 308.39102 23757.233 23757.233 -972.89594 -972.89594 Loop time of 113.868 on 1 procs for 1000 steps with 2000 atoms Performance: 0.759 ns/day, 31.630 hours/ns, 8.782 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 | 113.27 | 113.27 | 113.27 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083813 | 0.083813 | 0.083813 | 0.0 | 0.07 Output | 0.00021563 | 0.00021563 | 0.00021563 | 0.0 | 0.00 Modify | 0.44708 | 0.44708 | 0.44708 | 0.0 | 0.39 Other | | 0.06267 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952 ave 2952 max 2952 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: 116742 ave 116742 max 116742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116742 Ave neighs/atom = 58.371 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.380567173877, Press = 14.1291934404932 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8415.8917 -8415.8917 -8495.5772 -8495.5772 308.39102 308.39102 2 23742.672 23742.672 1447.417 1447.417 14000 -8401.9249 -8401.9249 -8490.7103 -8490.7103 343.60868 343.60868 23776.695 23776.695 -1200.8258 -1200.8258 Loop time of 113.835 on 1 procs for 1000 steps with 2000 atoms Performance: 0.759 ns/day, 31.621 hours/ns, 8.785 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.25 | 113.25 | 113.25 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081939 | 0.081939 | 0.081939 | 0.0 | 0.07 Output | 0.00027399 | 0.00027399 | 0.00027399 | 0.0 | 0.00 Modify | 0.44095 | 0.44095 | 0.44095 | 0.0 | 0.39 Other | | 0.06195 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967 ave 2967 max 2967 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: 116930 ave 116930 max 116930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116930 Ave neighs/atom = 58.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.715189124754, Press = -3.97893587961402 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8401.9249 -8401.9249 -8490.7103 -8490.7103 343.60868 343.60868 23776.695 23776.695 -1200.8258 -1200.8258 15000 -8406.4899 -8406.4899 -8493.2835 -8493.2835 335.89992 335.89992 23770.836 23770.836 -1139.6996 -1139.6996 Loop time of 113.71 on 1 procs for 1000 steps with 2000 atoms Performance: 0.760 ns/day, 31.586 hours/ns, 8.794 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.12 | 113.12 | 113.12 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082056 | 0.082056 | 0.082056 | 0.0 | 0.07 Output | 0.00023098 | 0.00023098 | 0.00023098 | 0.0 | 0.00 Modify | 0.44682 | 0.44682 | 0.44682 | 0.0 | 0.39 Other | | 0.06325 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963 ave 2963 max 2963 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: 116808 ave 116808 max 116808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116808 Ave neighs/atom = 58.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.566961335409, Press = 1.04636432666001 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8406.4899 -8406.4899 -8493.2835 -8493.2835 335.89992 335.89992 23770.836 23770.836 -1139.6996 -1139.6996 16000 -8400.6733 -8400.6733 -8488.9026 -8488.9026 341.45654 341.45654 23722.561 23722.561 3070.1734 3070.1734 Loop time of 113.656 on 1 procs for 1000 steps with 2000 atoms Performance: 0.760 ns/day, 31.571 hours/ns, 8.798 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.07 | 113.07 | 113.07 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081967 | 0.081967 | 0.081967 | 0.0 | 0.07 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.44298 | 0.44298 | 0.44298 | 0.0 | 0.39 Other | | 0.06257 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960 ave 2960 max 2960 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: 116790 ave 116790 max 116790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116790 Ave neighs/atom = 58.395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.597794338178, Press = 5.08025437451675 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8400.6733 -8400.6733 -8488.9026 -8488.9026 341.45654 341.45654 23722.561 23722.561 3070.1734 3070.1734 17000 -8403.5049 -8403.5049 -8489.0025 -8489.0025 330.88433 330.88433 23736.058 23736.058 1859.3978 1859.3978 Loop time of 113.793 on 1 procs for 1000 steps with 2000 atoms Performance: 0.759 ns/day, 31.609 hours/ns, 8.788 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.21 | 113.21 | 113.21 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082227 | 0.082227 | 0.082227 | 0.0 | 0.07 Output | 0.0001708 | 0.0001708 | 0.0001708 | 0.0 | 0.00 Modify | 0.44153 | 0.44153 | 0.44153 | 0.0 | 0.39 Other | | 0.0623 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961 ave 2961 max 2961 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: 116998 ave 116998 max 116998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116998 Ave neighs/atom = 58.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.674128713188, Press = -8.86186225978067 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8403.5049 -8403.5049 -8489.0025 -8489.0025 330.88433 330.88433 23736.058 23736.058 1859.3978 1859.3978 18000 -8403.7918 -8403.7918 -8490.9272 -8490.9272 337.22323 337.22323 23793.692 23793.692 -2541.0895 -2541.0895 Loop time of 113.278 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.466 hours/ns, 8.828 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 | 112.69 | 112.69 | 112.69 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082917 | 0.082917 | 0.082917 | 0.0 | 0.07 Output | 0.00017251 | 0.00017251 | 0.00017251 | 0.0 | 0.00 Modify | 0.44153 | 0.44153 | 0.44153 | 0.0 | 0.39 Other | | 0.06281 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2968 ave 2968 max 2968 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: 116910 ave 116910 max 116910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116910 Ave neighs/atom = 58.455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.68434810277, Press = -1.99940795679548 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8403.7918 -8403.7918 -8490.9272 -8490.9272 337.22323 337.22323 23793.692 23793.692 -2541.0895 -2541.0895 19000 -8402.6785 -8402.6785 -8488.6782 -8488.6782 332.82792 332.82792 23757.311 23757.311 372.76675 372.76675 Loop time of 112.973 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.381 hours/ns, 8.852 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 | 112.39 | 112.39 | 112.39 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08231 | 0.08231 | 0.08231 | 0.0 | 0.07 Output | 0.00020582 | 0.00020582 | 0.00020582 | 0.0 | 0.00 Modify | 0.43901 | 0.43901 | 0.43901 | 0.0 | 0.39 Other | | 0.06244 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956 ave 2956 max 2956 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: 116804 ave 116804 max 116804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116804 Ave neighs/atom = 58.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.620082047614, Press = 3.58558605594113 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8402.6785 -8402.6785 -8488.6782 -8488.6782 332.82792 332.82792 23757.311 23757.311 372.76675 372.76675 20000 -8401.4521 -8401.4521 -8490.0473 -8490.0473 342.87267 342.87267 23745.321 23745.321 1030.9406 1030.9406 Loop time of 105.883 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.412 hours/ns, 9.444 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.34 | 105.34 | 105.34 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078859 | 0.078859 | 0.078859 | 0.0 | 0.07 Output | 0.0001728 | 0.0001728 | 0.0001728 | 0.0 | 0.00 Modify | 0.40571 | 0.40571 | 0.40571 | 0.0 | 0.38 Other | | 0.05977 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2973 ave 2973 max 2973 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: 116858 ave 116858 max 116858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116858 Ave neighs/atom = 58.429 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.558999389911, Press = -1.22423272509588 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8401.4521 -8401.4521 -8490.0473 -8490.0473 342.87267 342.87267 23745.321 23745.321 1030.9406 1030.9406 21000 -8408.6476 -8408.6476 -8491.6853 -8491.6853 321.36455 321.36455 23765.91 23765.91 -756.51482 -756.51482 Loop time of 107.041 on 1 procs for 1000 steps with 2000 atoms Performance: 0.807 ns/day, 29.734 hours/ns, 9.342 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 | 106.49 | 106.49 | 106.49 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079556 | 0.079556 | 0.079556 | 0.0 | 0.07 Output | 0.00021098 | 0.00021098 | 0.00021098 | 0.0 | 0.00 Modify | 0.4099 | 0.4099 | 0.4099 | 0.0 | 0.38 Other | | 0.05953 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965 ave 2965 max 2965 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: 116980 ave 116980 max 116980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116980 Ave neighs/atom = 58.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.546120593368, Press = -2.04183804991568 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8408.6476 -8408.6476 -8491.6853 -8491.6853 321.36455 321.36455 23765.91 23765.91 -756.51482 -756.51482 22000 -8402.457 -8402.457 -8490.4733 -8490.4733 340.63239 340.63239 23764.45 23764.45 -171.20319 -171.20319 Loop time of 103.117 on 1 procs for 1000 steps with 2000 atoms Performance: 0.838 ns/day, 28.644 hours/ns, 9.698 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.59 | 102.59 | 102.59 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077209 | 0.077209 | 0.077209 | 0.0 | 0.07 Output | 0.00021893 | 0.00021893 | 0.00021893 | 0.0 | 0.00 Modify | 0.392 | 0.392 | 0.392 | 0.0 | 0.38 Other | | 0.05797 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2968 ave 2968 max 2968 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: 116864 ave 116864 max 116864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116864 Ave neighs/atom = 58.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.451850762171, Press = 2.08434411195869 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8402.457 -8402.457 -8490.4733 -8490.4733 340.63239 340.63239 23764.45 23764.45 -171.20319 -171.20319 23000 -8404.5403 -8404.5403 -8491.4256 -8491.4256 336.2548 336.2548 23730.245 23730.245 1948.5179 1948.5179 Loop time of 113.208 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.447 hours/ns, 8.833 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.62 | 112.62 | 112.62 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082535 | 0.082535 | 0.082535 | 0.0 | 0.07 Output | 0.00026773 | 0.00026773 | 0.00026773 | 0.0 | 0.00 Modify | 0.44331 | 0.44331 | 0.44331 | 0.0 | 0.39 Other | | 0.06297 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961 ave 2961 max 2961 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: 116832 ave 116832 max 116832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116832 Ave neighs/atom = 58.416 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.42643435485, Press = -1.14297477759755 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8404.5403 -8404.5403 -8491.4256 -8491.4256 336.2548 336.2548 23730.245 23730.245 1948.5179 1948.5179 24000 -8405.4394 -8405.4394 -8489.3872 -8489.3872 324.88659 324.88659 23779.138 23779.138 -1319.4583 -1319.4583 Loop time of 111.014 on 1 procs for 1000 steps with 2000 atoms Performance: 0.778 ns/day, 30.837 hours/ns, 9.008 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 | 110.43 | 110.43 | 110.43 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082995 | 0.082995 | 0.082995 | 0.0 | 0.07 Output | 0.00016823 | 0.00016823 | 0.00016823 | 0.0 | 0.00 Modify | 0.43497 | 0.43497 | 0.43497 | 0.0 | 0.39 Other | | 0.06201 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2974 ave 2974 max 2974 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: 116852 ave 116852 max 116852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116852 Ave neighs/atom = 58.426 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.378641014118, Press = -4.69349251278095 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8405.4394 -8405.4394 -8489.3872 -8489.3872 324.88659 324.88659 23779.138 23779.138 -1319.4583 -1319.4583 25000 -8401.7151 -8401.7151 -8487.6861 -8487.6861 332.71688 332.71688 23794.74 23794.74 -1900.2244 -1900.2244 Loop time of 97.2926 on 1 procs for 1000 steps with 2000 atoms Performance: 0.888 ns/day, 27.026 hours/ns, 10.278 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.806 | 96.806 | 96.806 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073137 | 0.073137 | 0.073137 | 0.0 | 0.08 Output | 0.0001712 | 0.0001712 | 0.0001712 | 0.0 | 0.00 Modify | 0.35903 | 0.35903 | 0.35903 | 0.0 | 0.37 Other | | 0.05465 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950 ave 2950 max 2950 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: 116776 ave 116776 max 116776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116776 Ave neighs/atom = 58.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.318754886874, Press = 2.84686060286421 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8401.7151 -8401.7151 -8487.6861 -8487.6861 332.71688 332.71688 23794.74 23794.74 -1900.2244 -1900.2244 26000 -8406.841 -8406.841 -8492.7701 -8492.7701 332.55429 332.55429 23727.641 23727.641 1820.2913 1820.2913 Loop time of 97.0535 on 1 procs for 1000 steps with 2000 atoms Performance: 0.890 ns/day, 26.959 hours/ns, 10.304 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 | 96.566 | 96.566 | 96.566 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073251 | 0.073251 | 0.073251 | 0.0 | 0.08 Output | 0.00017717 | 0.00017717 | 0.00017717 | 0.0 | 0.00 Modify | 0.35916 | 0.35916 | 0.35916 | 0.0 | 0.37 Other | | 0.05461 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960 ave 2960 max 2960 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: 116828 ave 116828 max 116828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116828 Ave neighs/atom = 58.414 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.299522036783, Press = 1.29702523316796 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8406.841 -8406.841 -8492.7701 -8492.7701 332.55429 332.55429 23727.641 23727.641 1820.2913 1820.2913 27000 -8404.5904 -8404.5904 -8489.6063 -8489.6063 329.02053 329.02053 23746.732 23746.732 976.91064 976.91064 Loop time of 97.1659 on 1 procs for 1000 steps with 2000 atoms Performance: 0.889 ns/day, 26.991 hours/ns, 10.292 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 | 96.677 | 96.677 | 96.677 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073567 | 0.073567 | 0.073567 | 0.0 | 0.08 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.00 Modify | 0.36001 | 0.36001 | 0.36001 | 0.0 | 0.37 Other | | 0.05496 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966 ave 2966 max 2966 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: 116858 ave 116858 max 116858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116858 Ave neighs/atom = 58.429 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.209137185352, Press = -2.27398758197719 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: fullff, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8416.3075 -8416.3075 -8496.8292 -8496.8292 311.62742 311.62742 23696.42 23696.42 3100.2732 3100.2732 28000 -8412.9753 -8412.9753 -8495.2858 -8495.2858 318.5501 318.5501 23740.367 23740.367 398.9841 398.9841 Loop time of 113.403 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.501 hours/ns, 8.818 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 | 112.81 | 112.81 | 112.81 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083576 | 0.083576 | 0.083576 | 0.0 | 0.07 Output | 0.00019791 | 0.00019791 | 0.00019791 | 0.0 | 0.00 Modify | 0.44432 | 0.44432 | 0.44432 | 0.0 | 0.39 Other | | 0.0632 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2972 ave 2972 max 2972 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: 116826 ave 116826 max 116826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116826 Ave neighs/atom = 58.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.724322327679, Press = -0.823311083673751 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8412.9753 -8412.9753 -8495.2858 -8495.2858 318.5501 318.5501 23740.367 23740.367 398.9841 398.9841 29000 -8415.0844 -8415.0844 -8497.8065 -8497.8065 320.14319 320.14319 23752.547 23752.547 -805.47762 -805.47762 Loop time of 113.195 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.443 hours/ns, 8.834 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 | 112.6 | 112.6 | 112.6 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083343 | 0.083343 | 0.083343 | 0.0 | 0.07 Output | 0.00017133 | 0.00017133 | 0.00017133 | 0.0 | 0.00 Modify | 0.44473 | 0.44473 | 0.44473 | 0.0 | 0.39 Other | | 0.06345 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958 ave 2958 max 2958 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: 116720 ave 116720 max 116720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116720 Ave neighs/atom = 58.36 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.73923742793, Press = 1.50776203599981 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8415.0844 -8415.0844 -8497.8065 -8497.8065 320.14319 320.14319 23752.547 23752.547 -805.47762 -805.47762 30000 -8410.8253 -8410.8253 -8491.6292 -8491.6292 312.71944 312.71944 23767.876 23767.876 -1070.9178 -1070.9178 Loop time of 113.157 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.433 hours/ns, 8.837 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 | 112.57 | 112.57 | 112.57 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083367 | 0.083367 | 0.083367 | 0.0 | 0.07 Output | 0.00023203 | 0.00023203 | 0.00023203 | 0.0 | 0.00 Modify | 0.44303 | 0.44303 | 0.44303 | 0.0 | 0.39 Other | | 0.06239 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953 ave 2953 max 2953 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: 116698 ave 116698 max 116698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116698 Ave neighs/atom = 58.349 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.867842088428, Press = 1.41248800130561 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8410.8253 -8410.8253 -8491.6292 -8491.6292 312.71944 312.71944 23767.876 23767.876 -1070.9178 -1070.9178 31000 -8413.313 -8413.313 -8493.0683 -8493.0683 308.66102 308.66102 23765.208 23765.208 -1073.1886 -1073.1886 Loop time of 104.865 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.129 hours/ns, 9.536 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 | 104.33 | 104.33 | 104.33 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077738 | 0.077738 | 0.077738 | 0.0 | 0.07 Output | 0.00017823 | 0.00017823 | 0.00017823 | 0.0 | 0.00 Modify | 0.3974 | 0.3974 | 0.3974 | 0.0 | 0.38 Other | | 0.05939 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957 ave 2957 max 2957 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: 116732 ave 116732 max 116732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116732 Ave neighs/atom = 58.366 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.857026870233, Press = 2.81849820783188 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8413.313 -8413.313 -8493.0683 -8493.0683 308.66102 308.66102 23765.208 23765.208 -1073.1886 -1073.1886 32000 -8415.1843 -8415.1843 -8495.4326 -8495.4326 310.56951 310.56951 23771.574 23771.574 -1940.6083 -1940.6083 Loop time of 111.767 on 1 procs for 1000 steps with 2000 atoms Performance: 0.773 ns/day, 31.046 hours/ns, 8.947 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.19 | 111.19 | 111.19 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082639 | 0.082639 | 0.082639 | 0.0 | 0.07 Output | 0.0001711 | 0.0001711 | 0.0001711 | 0.0 | 0.00 Modify | 0.43677 | 0.43677 | 0.43677 | 0.0 | 0.39 Other | | 0.06258 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960 ave 2960 max 2960 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: 116790 ave 116790 max 116790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116790 Ave neighs/atom = 58.395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.826624904018, Press = 4.22621438645088 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8415.1843 -8415.1843 -8495.4326 -8495.4326 310.56951 310.56951 23771.574 23771.574 -1940.6083 -1940.6083 33000 -8414.7837 -8414.7837 -8496.2591 -8496.2591 315.31822 315.31822 23746.106 23746.106 -237.16251 -237.16251 Loop time of 104.328 on 1 procs for 1000 steps with 2000 atoms Performance: 0.828 ns/day, 28.980 hours/ns, 9.585 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.79 | 103.79 | 103.79 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078154 | 0.078154 | 0.078154 | 0.0 | 0.07 Output | 0.00021941 | 0.00021941 | 0.00021941 | 0.0 | 0.00 Modify | 0.39854 | 0.39854 | 0.39854 | 0.0 | 0.38 Other | | 0.05951 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963 ave 2963 max 2963 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: 116758 ave 116758 max 116758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116758 Ave neighs/atom = 58.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.736975940695, Press = 6.50088887327274 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8414.7837 -8414.7837 -8496.2591 -8496.2591 315.31822 315.31822 23746.106 23746.106 -237.16251 -237.16251 34000 -8414.5159 -8414.5159 -8494.3993 -8494.3993 309.15698 309.15698 23727.688 23727.688 1126.8837 1126.8837 Loop time of 111.968 on 1 procs for 1000 steps with 2000 atoms Performance: 0.772 ns/day, 31.102 hours/ns, 8.931 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.39 | 111.39 | 111.39 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082365 | 0.082365 | 0.082365 | 0.0 | 0.07 Output | 0.00022795 | 0.00022795 | 0.00022795 | 0.0 | 0.00 Modify | 0.43365 | 0.43365 | 0.43365 | 0.0 | 0.39 Other | | 0.06272 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958 ave 2958 max 2958 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: 116800 ave 116800 max 116800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116800 Ave neighs/atom = 58.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.707617217739, Press = 4.290303574468 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8414.5159 -8414.5159 -8494.3993 -8494.3993 309.15698 309.15698 23727.688 23727.688 1126.8837 1126.8837 35000 -8411.4796 -8411.4796 -8494.4728 -8494.4728 321.1923 321.1923 23726.587 23726.587 1419.359 1419.359 Loop time of 112.999 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.389 hours/ns, 8.850 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 | 112.41 | 112.41 | 112.41 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082616 | 0.082616 | 0.082616 | 0.0 | 0.07 Output | 0.00019951 | 0.00019951 | 0.00019951 | 0.0 | 0.00 Modify | 0.44751 | 0.44751 | 0.44751 | 0.0 | 0.40 Other | | 0.06329 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959 ave 2959 max 2959 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: 116864 ave 116864 max 116864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116864 Ave neighs/atom = 58.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.713456695635, Press = 2.56658000022235 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8411.4796 -8411.4796 -8494.4728 -8494.4728 321.1923 321.1923 23726.587 23726.587 1419.359 1419.359 36000 -8415.2457 -8415.2457 -8497.5205 -8497.5205 318.41187 318.41187 23723.933 23723.933 1090.7726 1090.7726 Loop time of 113.285 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.468 hours/ns, 8.827 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.69 | 112.69 | 112.69 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082856 | 0.082856 | 0.082856 | 0.0 | 0.07 Output | 0.000209 | 0.000209 | 0.000209 | 0.0 | 0.00 Modify | 0.44476 | 0.44476 | 0.44476 | 0.0 | 0.39 Other | | 0.06325 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958 ave 2958 max 2958 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: 116828 ave 116828 max 116828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116828 Ave neighs/atom = 58.414 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.785019874982, Press = 1.6508836951874 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8415.2457 -8415.2457 -8497.5205 -8497.5205 318.41187 318.41187 23723.933 23723.933 1090.7726 1090.7726 37000 -8410.3534 -8410.3534 -8493.2996 -8493.2996 321.01026 321.01026 23742.16 23742.16 515.18193 515.18193 Loop time of 112.03 on 1 procs for 1000 steps with 2000 atoms Performance: 0.771 ns/day, 31.119 hours/ns, 8.926 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 | 111.45 | 111.45 | 111.45 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082114 | 0.082114 | 0.082114 | 0.0 | 0.07 Output | 0.00016918 | 0.00016918 | 0.00016918 | 0.0 | 0.00 Modify | 0.43865 | 0.43865 | 0.43865 | 0.0 | 0.39 Other | | 0.06328 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958 ave 2958 max 2958 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: 116778 ave 116778 max 116778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116778 Ave neighs/atom = 58.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.861666576222, Press = -0.0202313854520744 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8410.3534 -8410.3534 -8493.2996 -8493.2996 321.01026 321.01026 23742.16 23742.16 515.18193 515.18193 38000 -8413.8542 -8413.8542 -8494.6079 -8494.6079 312.52507 312.52507 23771.159 23771.159 -1776.3654 -1776.3654 Loop time of 102.122 on 1 procs for 1000 steps with 2000 atoms Performance: 0.846 ns/day, 28.367 hours/ns, 9.792 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.6 | 101.6 | 101.6 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075567 | 0.075567 | 0.075567 | 0.0 | 0.07 Output | 0.00028754 | 0.00028754 | 0.00028754 | 0.0 | 0.00 Modify | 0.38294 | 0.38294 | 0.38294 | 0.0 | 0.37 Other | | 0.05859 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967 ave 2967 max 2967 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: 116842 ave 116842 max 116842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116842 Ave neighs/atom = 58.421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.893114289653, Press = -0.394743993156229 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8413.8542 -8413.8542 -8494.6079 -8494.6079 312.52507 312.52507 23771.159 23771.159 -1776.3654 -1776.3654 39000 -8420.1968 -8420.1968 -8498.6429 -8498.6429 303.59417 303.59417 23769.624 23769.624 -2350.3538 -2350.3538 Loop time of 114.021 on 1 procs for 1000 steps with 2000 atoms Performance: 0.758 ns/day, 31.672 hours/ns, 8.770 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 | 113.43 | 113.43 | 113.43 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084391 | 0.084391 | 0.084391 | 0.0 | 0.07 Output | 0.00016947 | 0.00016947 | 0.00016947 | 0.0 | 0.00 Modify | 0.44503 | 0.44503 | 0.44503 | 0.0 | 0.39 Other | | 0.06255 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959 ave 2959 max 2959 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: 116730 ave 116730 max 116730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116730 Ave neighs/atom = 58.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.859473625528, Press = 1.33065072151027 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8420.1968 -8420.1968 -8498.6429 -8498.6429 303.59417 303.59417 23769.624 23769.624 -2350.3538 -2350.3538 40000 -8414.5025 -8414.5025 -8495.8422 -8495.8422 314.7929 314.7929 23764.164 23764.164 -1508.8447 -1508.8447 Loop time of 105.021 on 1 procs for 1000 steps with 2000 atoms Performance: 0.823 ns/day, 29.172 hours/ns, 9.522 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 | 104.48 | 104.48 | 104.48 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077682 | 0.077682 | 0.077682 | 0.0 | 0.07 Output | 0.00016754 | 0.00016754 | 0.00016754 | 0.0 | 0.00 Modify | 0.39854 | 0.39854 | 0.39854 | 0.0 | 0.38 Other | | 0.05935 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953 ave 2953 max 2953 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: 116658 ave 116658 max 116658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116658 Ave neighs/atom = 58.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.818579092829, Press = 2.19322222958826 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8414.5025 -8414.5025 -8495.8422 -8495.8422 314.7929 314.7929 23764.164 23764.164 -1508.8447 -1508.8447 41000 -8415.545 -8415.545 -8494.9208 -8494.9208 307.1927 307.1927 23744.607 23744.607 -130.96615 -130.96615 Loop time of 113.97 on 1 procs for 1000 steps with 2000 atoms Performance: 0.758 ns/day, 31.658 hours/ns, 8.774 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.38 | 113.38 | 113.38 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083305 | 0.083305 | 0.083305 | 0.0 | 0.07 Output | 0.00017107 | 0.00017107 | 0.00017107 | 0.0 | 0.00 Modify | 0.44519 | 0.44519 | 0.44519 | 0.0 | 0.39 Other | | 0.06277 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958 ave 2958 max 2958 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: 116720 ave 116720 max 116720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116720 Ave neighs/atom = 58.36 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.811798980833, Press = 2.26137394564216 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8415.545 -8415.545 -8494.9208 -8494.9208 307.1927 307.1927 23744.607 23744.607 -130.96615 -130.96615 42000 -8417.9226 -8417.9226 -8499.0613 -8499.0613 314.01508 314.01508 23744.6 23744.6 -689.32244 -689.32244 Loop time of 113.7 on 1 procs for 1000 steps with 2000 atoms Performance: 0.760 ns/day, 31.583 hours/ns, 8.795 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.11 | 113.11 | 113.11 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082859 | 0.082859 | 0.082859 | 0.0 | 0.07 Output | 0.00028135 | 0.00028135 | 0.00028135 | 0.0 | 0.00 Modify | 0.44576 | 0.44576 | 0.44576 | 0.0 | 0.39 Other | | 0.06298 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2975 ave 2975 max 2975 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: 116896 ave 116896 max 116896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116896 Ave neighs/atom = 58.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.821220176422, Press = 1.96028446982089 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8417.9226 -8417.9226 -8499.0613 -8499.0613 314.01508 314.01508 23744.6 23744.6 -689.32244 -689.32244 43000 -8413.6903 -8413.6903 -8494.3725 -8494.3725 312.24851 312.24851 23745.917 23745.917 81.724014 81.724014 Loop time of 101.785 on 1 procs for 1000 steps with 2000 atoms Performance: 0.849 ns/day, 28.274 hours/ns, 9.825 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 | 101.26 | 101.26 | 101.26 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076602 | 0.076602 | 0.076602 | 0.0 | 0.08 Output | 0.0001706 | 0.0001706 | 0.0001706 | 0.0 | 0.00 Modify | 0.38546 | 0.38546 | 0.38546 | 0.0 | 0.38 Other | | 0.0577 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960 ave 2960 max 2960 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: 116714 ave 116714 max 116714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116714 Ave neighs/atom = 58.357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.762624762331, Press = 2.24036076984281 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8413.6903 -8413.6903 -8494.3725 -8494.3725 312.24851 312.24851 23745.917 23745.917 81.724014 81.724014 44000 -8417.5732 -8417.5732 -8497.3141 -8497.3141 308.60529 308.60529 23712.473 23712.473 1778.7018 1778.7018 Loop time of 98.3305 on 1 procs for 1000 steps with 2000 atoms Performance: 0.879 ns/day, 27.314 hours/ns, 10.170 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.834 | 97.834 | 97.834 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073493 | 0.073493 | 0.073493 | 0.0 | 0.07 Output | 0.00020466 | 0.00020466 | 0.00020466 | 0.0 | 0.00 Modify | 0.36649 | 0.36649 | 0.36649 | 0.0 | 0.37 Other | | 0.05672 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961 ave 2961 max 2961 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: 116798 ave 116798 max 116798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116798 Ave neighs/atom = 58.399 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.745301225908, Press = 2.86168787722199 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8417.5732 -8417.5732 -8497.3141 -8497.3141 308.60529 308.60529 23712.473 23712.473 1778.7018 1778.7018 45000 -8412.1276 -8412.1276 -8495.4677 -8495.4677 322.53486 322.53486 23702.76 23702.76 3098.8008 3098.8008 Loop time of 99.8939 on 1 procs for 1000 steps with 2000 atoms Performance: 0.865 ns/day, 27.748 hours/ns, 10.011 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.391 | 99.391 | 99.391 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075186 | 0.075186 | 0.075186 | 0.0 | 0.08 Output | 0.00023207 | 0.00023207 | 0.00023207 | 0.0 | 0.00 Modify | 0.37042 | 0.37042 | 0.37042 | 0.0 | 0.37 Other | | 0.05745 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967 ave 2967 max 2967 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: 116848 ave 116848 max 116848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116848 Ave neighs/atom = 58.424 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.708513997292, Press = 2.12878594941524 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8412.1276 -8412.1276 -8495.4677 -8495.4677 322.53486 322.53486 23702.76 23702.76 3098.8008 3098.8008 46000 -8419.1789 -8419.1789 -8497.9319 -8497.9319 304.78246 304.78246 23701.789 23701.789 2484.8996 2484.8996 Loop time of 102.289 on 1 procs for 1000 steps with 2000 atoms Performance: 0.845 ns/day, 28.414 hours/ns, 9.776 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.77 | 101.77 | 101.77 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076715 | 0.076715 | 0.076715 | 0.0 | 0.07 Output | 0.00017153 | 0.00017153 | 0.00017153 | 0.0 | 0.00 Modify | 0.38531 | 0.38531 | 0.38531 | 0.0 | 0.38 Other | | 0.05918 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2977 ave 2977 max 2977 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: 116870 ave 116870 max 116870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116870 Ave neighs/atom = 58.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.670955391045, Press = 1.05090776722783 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8419.1789 -8419.1789 -8497.9319 -8497.9319 304.78246 304.78246 23701.789 23701.789 2484.8996 2484.8996 47000 -8413.0685 -8413.0685 -8495.3293 -8495.3293 318.35797 318.35797 23731.645 23731.645 967.58715 967.58715 Loop time of 113.034 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.398 hours/ns, 8.847 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.44 | 112.44 | 112.44 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084309 | 0.084309 | 0.084309 | 0.0 | 0.07 Output | 0.00017058 | 0.00017058 | 0.00017058 | 0.0 | 0.00 Modify | 0.44478 | 0.44478 | 0.44478 | 0.0 | 0.39 Other | | 0.06362 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2969 ave 2969 max 2969 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: 116778 ave 116778 max 116778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116778 Ave neighs/atom = 58.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.648136844012, Press = 0.244443867465618 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8413.0685 -8413.0685 -8495.3293 -8495.3293 318.35797 318.35797 23731.645 23731.645 967.58715 967.58715 48000 -8416.7847 -8416.7847 -8496.9365 -8496.9365 310.19586 310.19586 23741.198 23741.198 -22.277806 -22.277806 Loop time of 106.731 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.648 hours/ns, 9.369 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.18 | 106.18 | 106.18 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079151 | 0.079151 | 0.079151 | 0.0 | 0.07 Output | 0.00021933 | 0.00021933 | 0.00021933 | 0.0 | 0.00 Modify | 0.41036 | 0.41036 | 0.41036 | 0.0 | 0.38 Other | | 0.06009 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950 ave 2950 max 2950 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: 116770 ave 116770 max 116770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116770 Ave neighs/atom = 58.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.638589897739, Press = 0.688930533904517 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8416.7847 -8416.7847 -8496.9365 -8496.9365 310.19586 310.19586 23741.198 23741.198 -22.277806 -22.277806 49000 -8414.0137 -8414.0137 -8495.9072 -8495.9072 316.93624 316.93624 23751.668 23751.668 -489.57722 -489.57722 Loop time of 105.079 on 1 procs for 1000 steps with 2000 atoms Performance: 0.822 ns/day, 29.189 hours/ns, 9.517 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.54 | 104.54 | 104.54 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078909 | 0.078909 | 0.078909 | 0.0 | 0.08 Output | 0.0001681 | 0.0001681 | 0.0001681 | 0.0 | 0.00 Modify | 0.40442 | 0.40442 | 0.40442 | 0.0 | 0.38 Other | | 0.05942 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2964 ave 2964 max 2964 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: 116834 ave 116834 max 116834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116834 Ave neighs/atom = 58.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.633194565592, Press = 1.00770518456667 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8414.0137 -8414.0137 -8495.9072 -8495.9072 316.93624 316.93624 23751.668 23751.668 -489.57722 -489.57722 50000 -8415.6092 -8415.6092 -8495.1181 -8495.1181 307.70787 307.70787 23758.404 23758.404 -1062.9229 -1062.9229 Loop time of 112.847 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.346 hours/ns, 8.862 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 | 112.26 | 112.26 | 112.26 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083943 | 0.083943 | 0.083943 | 0.0 | 0.07 Output | 0.00021647 | 0.00021647 | 0.00021647 | 0.0 | 0.00 Modify | 0.4452 | 0.4452 | 0.4452 | 0.0 | 0.39 Other | | 0.06056 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951 ave 2951 max 2951 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: 116764 ave 116764 max 116764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116764 Ave neighs/atom = 58.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.646932982925, Press = 1.04436982808248 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8415.6092 -8415.6092 -8495.1181 -8495.1181 307.70787 307.70787 23758.404 23758.404 -1062.9229 -1062.9229 51000 -8414.7217 -8414.7217 -8494.7324 -8494.7324 309.64976 309.64976 23802.374 23802.374 -4064.2695 -4064.2695 Loop time of 114.537 on 1 procs for 1000 steps with 2000 atoms Performance: 0.754 ns/day, 31.816 hours/ns, 8.731 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.94 | 113.94 | 113.94 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085497 | 0.085497 | 0.085497 | 0.0 | 0.07 Output | 0.00021465 | 0.00021465 | 0.00021465 | 0.0 | 0.00 Modify | 0.44964 | 0.44964 | 0.44964 | 0.0 | 0.39 Other | | 0.06121 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965 ave 2965 max 2965 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: 116834 ave 116834 max 116834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116834 Ave neighs/atom = 58.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.67178708456, Press = 1.49085991423861 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8414.7217 -8414.7217 -8494.7324 -8494.7324 309.64976 309.64976 23802.374 23802.374 -4064.2695 -4064.2695 52000 -8410.1201 -8410.1201 -8494.7434 -8494.7434 327.50108 327.50108 23786.489 23786.489 -2778.5415 -2778.5415 Loop time of 114.346 on 1 procs for 1000 steps with 2000 atoms Performance: 0.756 ns/day, 31.763 hours/ns, 8.745 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.76 | 113.76 | 113.76 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084772 | 0.084772 | 0.084772 | 0.0 | 0.07 Output | 0.0002071 | 0.0002071 | 0.0002071 | 0.0 | 0.00 Modify | 0.44539 | 0.44539 | 0.44539 | 0.0 | 0.39 Other | | 0.06104 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955 ave 2955 max 2955 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: 116718 ave 116718 max 116718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116718 Ave neighs/atom = 58.359 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.703328747952, Press = 2.90435264884251 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8410.1201 -8410.1201 -8494.7434 -8494.7434 327.50108 327.50108 23786.489 23786.489 -2778.5415 -2778.5415 53000 -8415.4433 -8415.4433 -8495.4068 -8495.4068 309.46675 309.46675 23737.004 23737.004 361.21207 361.21207 Loop time of 114.409 on 1 procs for 1000 steps with 2000 atoms Performance: 0.755 ns/day, 31.780 hours/ns, 8.741 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.82 | 113.82 | 113.82 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085384 | 0.085384 | 0.085384 | 0.0 | 0.07 Output | 0.0002143 | 0.0002143 | 0.0002143 | 0.0 | 0.00 Modify | 0.44558 | 0.44558 | 0.44558 | 0.0 | 0.39 Other | | 0.06105 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965 ave 2965 max 2965 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: 116804 ave 116804 max 116804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116804 Ave neighs/atom = 58.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.748760304074, Press = 2.50194917615477 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8415.4433 -8415.4433 -8495.4068 -8495.4068 309.46675 309.46675 23737.004 23737.004 361.21207 361.21207 54000 -8410.7026 -8410.7026 -8493.9082 -8493.9082 322.01421 322.01421 23736.808 23736.808 850.36724 850.36724 Loop time of 114.66 on 1 procs for 1000 steps with 2000 atoms Performance: 0.754 ns/day, 31.850 hours/ns, 8.721 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.07 | 114.07 | 114.07 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084588 | 0.084588 | 0.084588 | 0.0 | 0.07 Output | 0.00023443 | 0.00023443 | 0.00023443 | 0.0 | 0.00 Modify | 0.44751 | 0.44751 | 0.44751 | 0.0 | 0.39 Other | | 0.06072 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965 ave 2965 max 2965 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: 116804 ave 116804 max 116804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116804 Ave neighs/atom = 58.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.806123876878, Press = 1.84110816364287 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8410.7026 -8410.7026 -8493.9082 -8493.9082 322.01421 322.01421 23736.808 23736.808 850.36724 850.36724 55000 -8415.028 -8415.028 -8495.2634 -8495.2634 310.51921 310.51921 23717.42 23717.42 1846.3407 1846.3407 Loop time of 114.498 on 1 procs for 1000 steps with 2000 atoms Performance: 0.755 ns/day, 31.805 hours/ns, 8.734 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.9 | 113.9 | 113.9 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086 | 0.086 | 0.086 | 0.0 | 0.08 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.44779 | 0.44779 | 0.44779 | 0.0 | 0.39 Other | | 0.06117 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967 ave 2967 max 2967 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: 116842 ave 116842 max 116842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116842 Ave neighs/atom = 58.421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.828227053398, Press = 1.49423827737138 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8415.028 -8415.028 -8495.2634 -8495.2634 310.51921 310.51921 23717.42 23717.42 1846.3407 1846.3407 56000 -8414.7347 -8414.7347 -8496.7483 -8496.7483 317.40095 317.40095 23704.6 23704.6 2700.6667 2700.6667 Loop time of 114.442 on 1 procs for 1000 steps with 2000 atoms Performance: 0.755 ns/day, 31.789 hours/ns, 8.738 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.85 | 113.85 | 113.85 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08561 | 0.08561 | 0.08561 | 0.0 | 0.07 Output | 0.00023145 | 0.00023145 | 0.00023145 | 0.0 | 0.00 Modify | 0.44713 | 0.44713 | 0.44713 | 0.0 | 0.39 Other | | 0.061 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2972 ave 2972 max 2972 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: 116836 ave 116836 max 116836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116836 Ave neighs/atom = 58.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.850782191852, Press = -0.170535663518545 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8414.7347 -8414.7347 -8496.7483 -8496.7483 317.40095 317.40095 23704.6 23704.6 2700.6667 2700.6667 57000 -8413.8087 -8413.8087 -8497.5104 -8497.5104 323.93432 323.93432 23739.289 23739.289 80.856571 80.856571 Loop time of 104.246 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.957 hours/ns, 9.593 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.71 | 103.71 | 103.71 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078102 | 0.078102 | 0.078102 | 0.0 | 0.07 Output | 0.00019957 | 0.00019957 | 0.00019957 | 0.0 | 0.00 Modify | 0.39774 | 0.39774 | 0.39774 | 0.0 | 0.38 Other | | 0.05792 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952 ave 2952 max 2952 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: 116812 ave 116812 max 116812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116812 Ave neighs/atom = 58.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.856313439393, Press = -1.10347070070437 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8413.8087 -8413.8087 -8497.5104 -8497.5104 323.93432 323.93432 23739.289 23739.289 80.856571 80.856571 58000 -8412.4254 -8412.4254 -8494.0047 -8494.0047 315.7203 315.7203 23768.148 23768.148 -1357.6483 -1357.6483 Loop time of 99.9783 on 1 procs for 1000 steps with 2000 atoms Performance: 0.864 ns/day, 27.772 hours/ns, 10.002 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.469 | 99.469 | 99.469 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074911 | 0.074911 | 0.074911 | 0.0 | 0.07 Output | 0.0002328 | 0.0002328 | 0.0002328 | 0.0 | 0.00 Modify | 0.37678 | 0.37678 | 0.37678 | 0.0 | 0.38 Other | | 0.05727 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958 ave 2958 max 2958 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: 116804 ave 116804 max 116804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116804 Ave neighs/atom = 58.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.871919729251, Press = 0.222009733034806 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8412.4254 -8412.4254 -8494.0047 -8494.0047 315.7203 315.7203 23768.148 23768.148 -1357.6483 -1357.6483 59000 -8413.5143 -8413.5143 -8494.5029 -8494.5029 313.4343 313.4343 23769.253 23769.253 -1688.8046 -1688.8046 Loop time of 108.986 on 1 procs for 1000 steps with 2000 atoms Performance: 0.793 ns/day, 30.274 hours/ns, 9.176 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 | 108.42 | 108.42 | 108.42 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081109 | 0.081109 | 0.081109 | 0.0 | 0.07 Output | 0.00026076 | 0.00026076 | 0.00026076 | 0.0 | 0.00 Modify | 0.42751 | 0.42751 | 0.42751 | 0.0 | 0.39 Other | | 0.0598 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961 ave 2961 max 2961 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: 116788 ave 116788 max 116788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116788 Ave neighs/atom = 58.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.87227273797, Press = 0.939677312117358 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8413.5143 -8413.5143 -8494.5029 -8494.5029 313.4343 313.4343 23769.253 23769.253 -1688.8046 -1688.8046 60000 -8417.6076 -8417.6076 -8497.5316 -8497.5316 309.31439 309.31439 23759.712 23759.712 -1596.7224 -1596.7224 Loop time of 113.569 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.547 hours/ns, 8.805 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.97 | 112.97 | 112.97 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084056 | 0.084056 | 0.084056 | 0.0 | 0.07 Output | 0.00021488 | 0.00021488 | 0.00021488 | 0.0 | 0.00 Modify | 0.45157 | 0.45157 | 0.45157 | 0.0 | 0.40 Other | | 0.06064 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960 ave 2960 max 2960 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: 116792 ave 116792 max 116792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116792 Ave neighs/atom = 58.396 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.849283776666, Press = 1.16708092765917 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8417.6076 -8417.6076 -8497.5316 -8497.5316 309.31439 309.31439 23759.712 23759.712 -1596.7224 -1596.7224 61000 -8414.1894 -8414.1894 -8496.303 -8496.303 317.78819 317.78819 23783.009 23783.009 -2837.219 -2837.219 Loop time of 114.013 on 1 procs for 1000 steps with 2000 atoms Performance: 0.758 ns/day, 31.670 hours/ns, 8.771 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 | 113.42 | 113.42 | 113.42 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086128 | 0.086128 | 0.086128 | 0.0 | 0.08 Output | 0.00021785 | 0.00021785 | 0.00021785 | 0.0 | 0.00 Modify | 0.44696 | 0.44696 | 0.44696 | 0.0 | 0.39 Other | | 0.06057 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2972 ave 2972 max 2972 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: 116688 ave 116688 max 116688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116688 Ave neighs/atom = 58.344 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.85033219777, Press = 1.84796758554188 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8414.1894 -8414.1894 -8496.303 -8496.303 317.78819 317.78819 23783.009 23783.009 -2837.219 -2837.219 62000 -8416.0351 -8416.0351 -8496.7447 -8496.7447 312.35463 312.35463 23777.738 23777.738 -2637.8842 -2637.8842 Loop time of 113.853 on 1 procs for 1000 steps with 2000 atoms Performance: 0.759 ns/day, 31.626 hours/ns, 8.783 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 | 113.26 | 113.26 | 113.26 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084492 | 0.084492 | 0.084492 | 0.0 | 0.07 Output | 0.00023366 | 0.00023366 | 0.00023366 | 0.0 | 0.00 Modify | 0.44808 | 0.44808 | 0.44808 | 0.0 | 0.39 Other | | 0.0608 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951 ave 2951 max 2951 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: 116784 ave 116784 max 116784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116784 Ave neighs/atom = 58.392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.858789329912, Press = 3.38437376254801 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8416.0351 -8416.0351 -8496.7447 -8496.7447 312.35463 312.35463 23777.738 23777.738 -2637.8842 -2637.8842 63000 -8414.4617 -8414.4617 -8495.273 -8495.273 312.74787 312.74787 23743.008 23743.008 87.21496 87.21496 Loop time of 113.903 on 1 procs for 1000 steps with 2000 atoms Performance: 0.759 ns/day, 31.640 hours/ns, 8.779 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 | 113.31 | 113.31 | 113.31 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084969 | 0.084969 | 0.084969 | 0.0 | 0.07 Output | 0.00026021 | 0.00026021 | 0.00026021 | 0.0 | 0.00 Modify | 0.44937 | 0.44937 | 0.44937 | 0.0 | 0.39 Other | | 0.06076 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961 ave 2961 max 2961 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: 116758 ave 116758 max 116758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116758 Ave neighs/atom = 58.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.859621486664, Press = 2.87103903784067 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8414.4617 -8414.4617 -8495.273 -8495.273 312.74787 312.74787 23743.008 23743.008 87.21496 87.21496 64000 -8417.1249 -8417.1249 -8496.8891 -8496.8891 308.69552 308.69552 23718.515 23718.515 1472.0304 1472.0304 Loop time of 113.264 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.462 hours/ns, 8.829 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 | 112.67 | 112.67 | 112.67 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084889 | 0.084889 | 0.084889 | 0.0 | 0.07 Output | 0.00021825 | 0.00021825 | 0.00021825 | 0.0 | 0.00 Modify | 0.44812 | 0.44812 | 0.44812 | 0.0 | 0.40 Other | | 0.06038 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965 ave 2965 max 2965 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: 116826 ave 116826 max 116826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116826 Ave neighs/atom = 58.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.850583936646, Press = 2.44554999526109 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8417.1249 -8417.1249 -8496.8891 -8496.8891 308.69552 308.69552 23718.515 23718.515 1472.0304 1472.0304 65000 -8416.8203 -8416.8203 -8496.6484 -8496.6484 308.94299 308.94299 23710.617 23710.617 2080.7995 2080.7995 Loop time of 112.735 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.315 hours/ns, 8.870 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 | 112.15 | 112.15 | 112.15 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083397 | 0.083397 | 0.083397 | 0.0 | 0.07 Output | 0.00017455 | 0.00017455 | 0.00017455 | 0.0 | 0.00 Modify | 0.44307 | 0.44307 | 0.44307 | 0.0 | 0.39 Other | | 0.06104 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958 ave 2958 max 2958 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: 116762 ave 116762 max 116762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116762 Ave neighs/atom = 58.381 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.86750480663, Press = 1.542023891478 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8416.8203 -8416.8203 -8496.6484 -8496.6484 308.94299 308.94299 23710.617 23710.617 2080.7995 2080.7995 66000 -8415.3718 -8415.3718 -8494.9522 -8494.9522 307.98447 307.98447 23712.942 23712.942 2281.0404 2281.0404 Loop time of 112.816 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.338 hours/ns, 8.864 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 | 112.22 | 112.22 | 112.22 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084397 | 0.084397 | 0.084397 | 0.0 | 0.07 Output | 0.00017104 | 0.00017104 | 0.00017104 | 0.0 | 0.00 Modify | 0.44878 | 0.44878 | 0.44878 | 0.0 | 0.40 Other | | 0.06135 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2971 ave 2971 max 2971 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: 116790 ave 116790 max 116790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116790 Ave neighs/atom = 58.395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.912456303706, Press = 0.988667896974945 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8415.3718 -8415.3718 -8494.9522 -8494.9522 307.98447 307.98447 23712.942 23712.942 2281.0404 2281.0404 67000 -8414.3517 -8414.3517 -8495.794 -8495.794 315.18987 315.18987 23727.584 23727.584 1132.692 1132.692 Loop time of 97.1811 on 1 procs for 1000 steps with 2000 atoms Performance: 0.889 ns/day, 26.995 hours/ns, 10.290 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.69 | 96.69 | 96.69 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072268 | 0.072268 | 0.072268 | 0.0 | 0.07 Output | 0.0001696 | 0.0001696 | 0.0001696 | 0.0 | 0.00 Modify | 0.3631 | 0.3631 | 0.3631 | 0.0 | 0.37 Other | | 0.05549 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958 ave 2958 max 2958 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: 116782 ave 116782 max 116782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116782 Ave neighs/atom = 58.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.929151067639, Press = 0.483114262395256 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8414.3517 -8414.3517 -8495.794 -8495.794 315.18987 315.18987 23727.584 23727.584 1132.692 1132.692 68000 -8419.1154 -8419.1154 -8499.2212 -8499.2212 310.01769 310.01769 23744.901 23744.901 -785.62378 -785.62378 Loop time of 97.6505 on 1 procs for 1000 steps with 2000 atoms Performance: 0.885 ns/day, 27.125 hours/ns, 10.241 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.155 | 97.155 | 97.155 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073289 | 0.073289 | 0.073289 | 0.0 | 0.08 Output | 0.00017085 | 0.00017085 | 0.00017085 | 0.0 | 0.00 Modify | 0.36608 | 0.36608 | 0.36608 | 0.0 | 0.37 Other | | 0.05583 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961 ave 2961 max 2961 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: 116828 ave 116828 max 116828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116828 Ave neighs/atom = 58.414 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.889289745829, Press = 0.487555483635808 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8419.1154 -8419.1154 -8499.2212 -8499.2212 310.01769 310.01769 23744.901 23744.901 -785.62378 -785.62378 69000 -8413.7339 -8413.7339 -8496.193 -8496.193 319.12508 319.12508 23778.542 23778.542 -2560.1195 -2560.1195 Loop time of 113.045 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.402 hours/ns, 8.846 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 | 112.46 | 112.46 | 112.46 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083795 | 0.083795 | 0.083795 | 0.0 | 0.07 Output | 0.00017081 | 0.00017081 | 0.00017081 | 0.0 | 0.00 Modify | 0.44575 | 0.44575 | 0.44575 | 0.0 | 0.39 Other | | 0.06048 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961 ave 2961 max 2961 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: 116686 ave 116686 max 116686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116686 Ave neighs/atom = 58.343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.885079963516, Press = 0.252437515607844 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8413.7339 -8413.7339 -8496.193 -8496.193 319.12508 319.12508 23778.542 23778.542 -2560.1195 -2560.1195 70000 -8411.2865 -8411.2865 -8493.3498 -8493.3498 317.59358 317.59358 23804.503 23804.503 -3908.7239 -3908.7239 Loop time of 113.225 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.451 hours/ns, 8.832 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.63 | 112.63 | 112.63 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083138 | 0.083138 | 0.083138 | 0.0 | 0.07 Output | 0.00017048 | 0.00017048 | 0.00017048 | 0.0 | 0.00 Modify | 0.44584 | 0.44584 | 0.44584 | 0.0 | 0.39 Other | | 0.0611 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951 ave 2951 max 2951 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: 116728 ave 116728 max 116728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116728 Ave neighs/atom = 58.364 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.900656200193, Press = 1.04811526677112 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8411.2865 -8411.2865 -8493.3498 -8493.3498 317.59358 317.59358 23804.503 23804.503 -3908.7239 -3908.7239 71000 -8415.8783 -8415.8783 -8495.5141 -8495.5141 308.19884 308.19884 23773.913 23773.913 -2228.2078 -2228.2078 Loop time of 111.979 on 1 procs for 1000 steps with 2000 atoms Performance: 0.772 ns/day, 31.105 hours/ns, 8.930 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 | 111.39 | 111.39 | 111.39 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084096 | 0.084096 | 0.084096 | 0.0 | 0.08 Output | 0.00025878 | 0.00025878 | 0.00025878 | 0.0 | 0.00 Modify | 0.44525 | 0.44525 | 0.44525 | 0.0 | 0.40 Other | | 0.06067 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955 ave 2955 max 2955 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: 116770 ave 116770 max 116770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116770 Ave neighs/atom = 58.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.934016330135, Press = 1.66133361550476 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8415.8783 -8415.8783 -8495.5141 -8495.5141 308.19884 308.19884 23773.913 23773.913 -2228.2078 -2228.2078 72000 -8414.1489 -8414.1489 -8493.4334 -8493.4334 306.83905 306.83905 23753.268 23753.268 -325.93148 -325.93148 Loop time of 112.899 on 1 procs for 1000 steps with 2000 atoms Performance: 0.765 ns/day, 31.361 hours/ns, 8.857 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.31 | 112.31 | 112.31 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084353 | 0.084353 | 0.084353 | 0.0 | 0.07 Output | 0.00023094 | 0.00023094 | 0.00023094 | 0.0 | 0.00 Modify | 0.44415 | 0.44415 | 0.44415 | 0.0 | 0.39 Other | | 0.06035 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2971 ave 2971 max 2971 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: 116774 ave 116774 max 116774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116774 Ave neighs/atom = 58.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.968725859412, Press = 1.51539105993018 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8414.1489 -8414.1489 -8493.4334 -8493.4334 306.83905 306.83905 23753.268 23753.268 -325.93148 -325.93148 73000 -8411.7549 -8411.7549 -8495.0778 -8495.0778 322.4685 322.4685 23755.249 23755.249 -598.39008 -598.39008 Loop time of 112.851 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.348 hours/ns, 8.861 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 | 112.26 | 112.26 | 112.26 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083862 | 0.083862 | 0.083862 | 0.0 | 0.07 Output | 0.00016937 | 0.00016937 | 0.00016937 | 0.0 | 0.00 Modify | 0.44616 | 0.44616 | 0.44616 | 0.0 | 0.40 Other | | 0.06033 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958 ave 2958 max 2958 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: 116826 ave 116826 max 116826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116826 Ave neighs/atom = 58.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.968863103562, Press = 1.47505871001964 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8411.7549 -8411.7549 -8495.0778 -8495.0778 322.4685 322.4685 23755.249 23755.249 -598.39008 -598.39008 74000 -8414.7617 -8414.7617 -8494.7791 -8494.7791 309.67558 309.67558 23746.875 23746.875 -202.28127 -202.28127 Loop time of 112.166 on 1 procs for 1000 steps with 2000 atoms Performance: 0.770 ns/day, 31.157 hours/ns, 8.915 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 | 111.58 | 111.58 | 111.58 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083487 | 0.083487 | 0.083487 | 0.0 | 0.07 Output | 0.00017455 | 0.00017455 | 0.00017455 | 0.0 | 0.00 Modify | 0.44119 | 0.44119 | 0.44119 | 0.0 | 0.39 Other | | 0.05983 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2971 ave 2971 max 2971 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: 116812 ave 116812 max 116812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116812 Ave neighs/atom = 58.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.020523059217, Press = 1.40125597774812 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8414.7617 -8414.7617 -8494.7791 -8494.7791 309.67558 309.67558 23746.875 23746.875 -202.28127 -202.28127 75000 -8413.8664 -8413.8664 -8495.0872 -8495.0872 314.3329 314.3329 23736.573 23736.573 571.62238 571.62238 Loop time of 113.217 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.449 hours/ns, 8.833 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 | 112.63 | 112.63 | 112.63 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085468 | 0.085468 | 0.085468 | 0.0 | 0.08 Output | 0.00022169 | 0.00022169 | 0.00022169 | 0.0 | 0.00 Modify | 0.44455 | 0.44455 | 0.44455 | 0.0 | 0.39 Other | | 0.06097 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2975 ave 2975 max 2975 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: 116836 ave 116836 max 116836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116836 Ave neighs/atom = 58.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.018022256208, Press = 1.69758867690589 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8413.8664 -8413.8664 -8495.0872 -8495.0872 314.3329 314.3329 23736.573 23736.573 571.62238 571.62238 76000 -8417.4268 -8417.4268 -8496.938 -8496.938 307.71642 307.71642 23706.003 23706.003 2319.7527 2319.7527 Loop time of 113.804 on 1 procs for 1000 steps with 2000 atoms Performance: 0.759 ns/day, 31.612 hours/ns, 8.787 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.21 | 113.21 | 113.21 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08535 | 0.08535 | 0.08535 | 0.0 | 0.07 Output | 0.00017045 | 0.00017045 | 0.00017045 | 0.0 | 0.00 Modify | 0.4429 | 0.4429 | 0.4429 | 0.0 | 0.39 Other | | 0.06063 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955 ave 2955 max 2955 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: 116828 ave 116828 max 116828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116828 Ave neighs/atom = 58.414 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.011847331639, Press = 1.89834006911091 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8417.4268 -8417.4268 -8496.938 -8496.938 307.71642 307.71642 23706.003 23706.003 2319.7527 2319.7527 77000 -8412.9904 -8412.9904 -8496.657 -8496.657 323.79855 323.79855 23701.573 23701.573 2817.0839 2817.0839 Loop time of 114.609 on 1 procs for 1000 steps with 2000 atoms Performance: 0.754 ns/day, 31.836 hours/ns, 8.725 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.01 | 114.01 | 114.01 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085559 | 0.085559 | 0.085559 | 0.0 | 0.07 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.44772 | 0.44772 | 0.44772 | 0.0 | 0.39 Other | | 0.06109 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955 ave 2955 max 2955 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: 116792 ave 116792 max 116792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116792 Ave neighs/atom = 58.396 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.991872912139, Press = 1.35342285959726 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8412.9904 -8412.9904 -8496.657 -8496.657 323.79855 323.79855 23701.573 23701.573 2817.0839 2817.0839 78000 -8415.3334 -8415.3334 -8496.958 -8496.958 315.89528 315.89528 23714.78 23714.78 1817.416 1817.416 Loop time of 113.99 on 1 procs for 1000 steps with 2000 atoms Performance: 0.758 ns/day, 31.664 hours/ns, 8.773 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.4 | 113.4 | 113.4 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084448 | 0.084448 | 0.084448 | 0.0 | 0.07 Output | 0.00017082 | 0.00017082 | 0.00017082 | 0.0 | 0.00 Modify | 0.44808 | 0.44808 | 0.44808 | 0.0 | 0.39 Other | | 0.06158 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960 ave 2960 max 2960 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: 116816 ave 116816 max 116816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116816 Ave neighs/atom = 58.408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.019762162672, Press = 0.697522356185148 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8415.3334 -8415.3334 -8496.958 -8496.958 315.89528 315.89528 23714.78 23714.78 1817.416 1817.416 79000 -8415.8697 -8415.8697 -8497.2039 -8497.2039 314.77177 314.77177 23728.639 23728.639 794.1808 794.1808 Loop time of 109.861 on 1 procs for 1000 steps with 2000 atoms Performance: 0.786 ns/day, 30.517 hours/ns, 9.102 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 | 109.29 | 109.29 | 109.29 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082156 | 0.082156 | 0.082156 | 0.0 | 0.07 Output | 0.00022343 | 0.00022343 | 0.00022343 | 0.0 | 0.00 Modify | 0.42649 | 0.42649 | 0.42649 | 0.0 | 0.39 Other | | 0.06018 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959 ave 2959 max 2959 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: 116798 ave 116798 max 116798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116798 Ave neighs/atom = 58.399 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.040334355183, Press = 0.625615229570982 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8415.8697 -8415.8697 -8497.2039 -8497.2039 314.77177 314.77177 23728.639 23728.639 794.1808 794.1808 80000 -8416.6285 -8416.6285 -8496.2422 -8496.2422 308.11305 308.11305 23740.477 23740.477 196.75453 196.75453 Loop time of 113.191 on 1 procs for 1000 steps with 2000 atoms Performance: 0.763 ns/day, 31.442 hours/ns, 8.835 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.61 | 112.61 | 112.61 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083614 | 0.083614 | 0.083614 | 0.0 | 0.07 Output | 0.00028285 | 0.00028285 | 0.00028285 | 0.0 | 0.00 Modify | 0.43679 | 0.43679 | 0.43679 | 0.0 | 0.39 Other | | 0.06157 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2970 ave 2970 max 2970 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: 116786 ave 116786 max 116786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116786 Ave neighs/atom = 58.393 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.060296970269, Press = 0.534874917011826 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8416.6285 -8416.6285 -8496.2422 -8496.2422 308.11305 308.11305 23740.477 23740.477 196.75453 196.75453 81000 -8415.3849 -8415.3849 -8495.6569 -8495.6569 310.66115 310.66115 23749.867 23749.867 -401.03388 -401.03388 Loop time of 113.122 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.423 hours/ns, 8.840 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.53 | 112.53 | 112.53 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08406 | 0.08406 | 0.08406 | 0.0 | 0.07 Output | 0.00016784 | 0.00016784 | 0.00016784 | 0.0 | 0.00 Modify | 0.44628 | 0.44628 | 0.44628 | 0.0 | 0.39 Other | | 0.0608 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2964 ave 2964 max 2964 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: 116772 ave 116772 max 116772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116772 Ave neighs/atom = 58.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.031446503536, Press = 0.750229910274339 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8415.3849 -8415.3849 -8495.6569 -8495.6569 310.66115 310.66115 23749.867 23749.867 -401.03388 -401.03388 82000 -8412.4806 -8412.4806 -8492.9628 -8492.9628 311.47418 311.47418 23771.362 23771.362 -1513.4716 -1513.4716 Loop time of 96.56 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.822 hours/ns, 10.356 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.072 | 96.072 | 96.072 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073368 | 0.073368 | 0.073368 | 0.0 | 0.08 Output | 0.00016976 | 0.00016976 | 0.00016976 | 0.0 | 0.00 Modify | 0.35985 | 0.35985 | 0.35985 | 0.0 | 0.37 Other | | 0.05509 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962 ave 2962 max 2962 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: 116788 ave 116788 max 116788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116788 Ave neighs/atom = 58.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.015841545357, Press = 0.279944749928047 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8412.4806 -8412.4806 -8492.9628 -8492.9628 311.47418 311.47418 23771.362 23771.362 -1513.4716 -1513.4716 83000 -8420.8825 -8420.8825 -8497.3039 -8497.3039 295.75885 295.75885 23775.836 23775.836 -2671.887 -2671.887 Loop time of 96.6672 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.852 hours/ns, 10.345 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.179 | 96.179 | 96.179 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072905 | 0.072905 | 0.072905 | 0.0 | 0.08 Output | 0.00016962 | 0.00016962 | 0.00016962 | 0.0 | 0.00 Modify | 0.35976 | 0.35976 | 0.35976 | 0.0 | 0.37 Other | | 0.05537 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959 ave 2959 max 2959 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: 116702 ave 116702 max 116702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116702 Ave neighs/atom = 58.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.993634083144, Press = 0.700541963894029 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8420.8825 -8420.8825 -8497.3039 -8497.3039 295.75885 295.75885 23775.836 23775.836 -2671.887 -2671.887 84000 -8412.9598 -8412.9598 -8495.7989 -8495.7989 320.5959 320.5959 23788.944 23788.944 -3199.4669 -3199.4669 Loop time of 104.119 on 1 procs for 1000 steps with 2000 atoms Performance: 0.830 ns/day, 28.922 hours/ns, 9.604 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.58 | 103.58 | 103.58 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078258 | 0.078258 | 0.078258 | 0.0 | 0.08 Output | 0.00021709 | 0.00021709 | 0.00021709 | 0.0 | 0.00 Modify | 0.39716 | 0.39716 | 0.39716 | 0.0 | 0.38 Other | | 0.05864 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955 ave 2955 max 2955 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: 116694 ave 116694 max 116694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116694 Ave neighs/atom = 58.347 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.982323259083, Press = 1.36538529669659 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8412.9598 -8412.9598 -8495.7989 -8495.7989 320.5959 320.5959 23788.944 23788.944 -3199.4669 -3199.4669 85000 -8417.5288 -8417.5288 -8496.031 -8496.031 303.81147 303.81147 23749.585 23749.585 -530.32833 -530.32833 Loop time of 114.967 on 1 procs for 1000 steps with 2000 atoms Performance: 0.752 ns/day, 31.935 hours/ns, 8.698 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.37 | 114.37 | 114.37 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085822 | 0.085822 | 0.085822 | 0.0 | 0.07 Output | 0.00017085 | 0.00017085 | 0.00017085 | 0.0 | 0.00 Modify | 0.44965 | 0.44965 | 0.44965 | 0.0 | 0.39 Other | | 0.06273 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947 ave 2947 max 2947 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: 116796 ave 116796 max 116796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116796 Ave neighs/atom = 58.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.981399507369, Press = 1.54307253688163 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8417.5288 -8417.5288 -8496.031 -8496.031 303.81147 303.81147 23749.585 23749.585 -530.32833 -530.32833 86000 -8415.0998 -8415.0998 -8494.35 -8494.35 306.70668 306.70668 23739.482 23739.482 396.78323 396.78323 Loop time of 114.895 on 1 procs for 1000 steps with 2000 atoms Performance: 0.752 ns/day, 31.915 hours/ns, 8.704 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.29 | 114.29 | 114.29 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086378 | 0.086378 | 0.086378 | 0.0 | 0.08 Output | 0.00017218 | 0.00017218 | 0.00017218 | 0.0 | 0.00 Modify | 0.45279 | 0.45279 | 0.45279 | 0.0 | 0.39 Other | | 0.06276 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954 ave 2954 max 2954 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: 116724 ave 116724 max 116724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116724 Ave neighs/atom = 58.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.974043945606, Press = 1.21739924333163 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8415.0998 -8415.0998 -8494.35 -8494.35 306.70668 306.70668 23739.482 23739.482 396.78323 396.78323 87000 -8417.9705 -8417.9705 -8498.5149 -8498.5149 311.71531 311.71531 23732.883 23732.883 251.50088 251.50088 Loop time of 99.1717 on 1 procs for 1000 steps with 2000 atoms Performance: 0.871 ns/day, 27.548 hours/ns, 10.084 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.668 | 98.668 | 98.668 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074017 | 0.074017 | 0.074017 | 0.0 | 0.07 Output | 0.00017254 | 0.00017254 | 0.00017254 | 0.0 | 0.00 Modify | 0.37288 | 0.37288 | 0.37288 | 0.0 | 0.38 Other | | 0.05634 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954 ave 2954 max 2954 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: 116832 ave 116832 max 116832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116832 Ave neighs/atom = 58.416 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.982022753768, Press = 1.10228426509201 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8417.9705 -8417.9705 -8498.5149 -8498.5149 311.71531 311.71531 23732.883 23732.883 251.50088 251.50088 88000 -8413.0628 -8413.0628 -8494.673 -8494.673 315.84003 315.84003 23726.867 23726.867 1339.2858 1339.2858 Loop time of 96.6386 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.844 hours/ns, 10.348 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.147 | 96.147 | 96.147 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073371 | 0.073371 | 0.073371 | 0.0 | 0.08 Output | 0.00017242 | 0.00017242 | 0.00017242 | 0.0 | 0.00 Modify | 0.36047 | 0.36047 | 0.36047 | 0.0 | 0.37 Other | | 0.05732 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954 ave 2954 max 2954 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: 116702 ave 116702 max 116702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116702 Ave neighs/atom = 58.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.961102313801, Press = 1.08717182048516 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8413.0628 -8413.0628 -8494.673 -8494.673 315.84003 315.84003 23726.867 23726.867 1339.2858 1339.2858 89000 -8417.1682 -8417.1682 -8497.1015 -8497.1015 309.34988 309.34988 23725.211 23725.211 1112.4554 1112.4554 Loop time of 97.0288 on 1 procs for 1000 steps with 2000 atoms Performance: 0.890 ns/day, 26.952 hours/ns, 10.306 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 | 96.537 | 96.537 | 96.537 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073541 | 0.073541 | 0.073541 | 0.0 | 0.08 Output | 0.00016977 | 0.00016977 | 0.00016977 | 0.0 | 0.00 Modify | 0.36195 | 0.36195 | 0.36195 | 0.0 | 0.37 Other | | 0.05615 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963 ave 2963 max 2963 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: 116814 ave 116814 max 116814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116814 Ave neighs/atom = 58.407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.934653616073, Press = 0.546665750079693 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8417.1682 -8417.1682 -8497.1015 -8497.1015 309.34988 309.34988 23725.211 23725.211 1112.4554 1112.4554 90000 -8412.4909 -8412.4909 -8495.6714 -8495.6714 321.917 321.917 23749.91 23749.91 -451.57876 -451.57876 Loop time of 96.0877 on 1 procs for 1000 steps with 2000 atoms Performance: 0.899 ns/day, 26.691 hours/ns, 10.407 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.601 | 95.601 | 95.601 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071814 | 0.071814 | 0.071814 | 0.0 | 0.07 Output | 0.00017084 | 0.00017084 | 0.00017084 | 0.0 | 0.00 Modify | 0.35941 | 0.35941 | 0.35941 | 0.0 | 0.37 Other | | 0.05577 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962 ave 2962 max 2962 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: 116718 ave 116718 max 116718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116718 Ave neighs/atom = 58.359 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.936691256126, Press = 0.264292025241324 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8412.4909 -8412.4909 -8495.6714 -8495.6714 321.917 321.917 23749.91 23749.91 -451.57876 -451.57876 91000 -8415.5215 -8415.5215 -8492.9521 -8492.9521 299.66447 299.66447 23753.79 23753.79 -408.81324 -408.81324 Loop time of 111.76 on 1 procs for 1000 steps with 2000 atoms Performance: 0.773 ns/day, 31.044 hours/ns, 8.948 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 | 111.18 | 111.18 | 111.18 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082874 | 0.082874 | 0.082874 | 0.0 | 0.07 Output | 0.0002199 | 0.0002199 | 0.0002199 | 0.0 | 0.00 Modify | 0.43789 | 0.43789 | 0.43789 | 0.0 | 0.39 Other | | 0.06009 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2975 ave 2975 max 2975 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: 116788 ave 116788 max 116788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116788 Ave neighs/atom = 58.394 Neighbor list builds = 0 Dangerous builds = 0 23743.1191487794 LAMMPS calculation completed