LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636573 28.636573 28.636573) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636573 28.636573 28.636573) create_atoms CPU = 0.002 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_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8493.9171 -8493.9171 -8580 -8580 333.15 333.15 23483.518 23483.518 3915.3602 3915.3602 1000 -8403.2191 -8403.2191 -8485.7345 -8485.7345 319.34322 319.34322 23777.874 23777.874 -774.30945 -774.30945 Loop time of 95.1245 on 1 procs for 1000 steps with 2000 atoms Performance: 0.908 ns/day, 26.423 hours/ns, 10.513 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 | 94.651 | 94.651 | 94.651 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075408 | 0.075408 | 0.075408 | 0.0 | 0.08 Output | 0.00019481 | 0.00019481 | 0.00019481 | 0.0 | 0.00 Modify | 0.34266 | 0.34266 | 0.34266 | 0.0 | 0.36 Other | | 0.05554 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8403.2191 -8403.2191 -8485.7345 -8485.7345 319.34322 319.34322 23777.874 23777.874 -774.30945 -774.30945 2000 -8404.1366 -8404.1366 -8488.8528 -8488.8528 327.86032 327.86032 23787.917 23787.917 -1855.3108 -1855.3108 Loop time of 98.4173 on 1 procs for 1000 steps with 2000 atoms Performance: 0.878 ns/day, 27.338 hours/ns, 10.161 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 | 97.943 | 97.943 | 97.943 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074958 | 0.074958 | 0.074958 | 0.0 | 0.08 Output | 0.00019135 | 0.00019135 | 0.00019135 | 0.0 | 0.00 Modify | 0.34295 | 0.34295 | 0.34295 | 0.0 | 0.35 Other | | 0.05647 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963.00 ave 2963 max 2963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116986.0 ave 116986 max 116986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116986 Ave neighs/atom = 58.493000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -8404.1366 -8404.1366 -8488.8528 -8488.8528 327.86032 327.86032 23787.917 23787.917 -1855.3108 -1855.3108 3000 -8405.2295 -8405.2295 -8486.2363 -8486.2363 313.50468 313.50468 23742.799 23742.799 1602.1026 1602.1026 Loop time of 99.0347 on 1 procs for 1000 steps with 2000 atoms Performance: 0.872 ns/day, 27.510 hours/ns, 10.097 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 | 98.554 | 98.554 | 98.554 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075835 | 0.075835 | 0.075835 | 0.0 | 0.08 Output | 0.0001903 | 0.0001903 | 0.0001903 | 0.0 | 0.00 Modify | 0.34829 | 0.34829 | 0.34829 | 0.0 | 0.35 Other | | 0.05651 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116824.0 ave 116824 max 116824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116824 Ave neighs/atom = 58.412000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 98.3981 on 1 procs for 1000 steps with 2000 atoms Performance: 0.878 ns/day, 27.333 hours/ns, 10.163 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 | 97.918 | 97.918 | 97.918 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076916 | 0.076916 | 0.076916 | 0.0 | 0.08 Output | 0.00019116 | 0.00019116 | 0.00019116 | 0.0 | 0.00 Modify | 0.34596 | 0.34596 | 0.34596 | 0.0 | 0.35 Other | | 0.05698 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959.00 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116722.0 ave 116722 max 116722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116722 Ave neighs/atom = 58.361000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 98.8467 on 1 procs for 1000 steps with 2000 atoms Performance: 0.874 ns/day, 27.457 hours/ns, 10.117 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 | 98.362 | 98.362 | 98.362 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076975 | 0.076975 | 0.076975 | 0.0 | 0.08 Output | 0.00015029 | 0.00015029 | 0.00015029 | 0.0 | 0.00 Modify | 0.35008 | 0.35008 | 0.35008 | 0.0 | 0.35 Other | | 0.0572 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116668.0 ave 116668 max 116668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116668 Ave neighs/atom = 58.334000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.255943018887, Press = -606.699703675584 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 98.5448 on 1 procs for 1000 steps with 2000 atoms Performance: 0.877 ns/day, 27.374 hours/ns, 10.148 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 | 98.045 | 98.045 | 98.045 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077003 | 0.077003 | 0.077003 | 0.0 | 0.08 Output | 0.00015422 | 0.00015422 | 0.00015422 | 0.0 | 0.00 Modify | 0.3658 | 0.3658 | 0.3658 | 0.0 | 0.37 Other | | 0.05687 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116696.0 ave 116696 max 116696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116696 Ave neighs/atom = 58.348000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.324262629359, Press = -82.0118333269702 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 99.5174 on 1 procs for 1000 steps with 2000 atoms Performance: 0.868 ns/day, 27.644 hours/ns, 10.048 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 | 99.012 | 99.012 | 99.012 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078046 | 0.078046 | 0.078046 | 0.0 | 0.08 Output | 0.00015619 | 0.00015619 | 0.00015619 | 0.0 | 0.00 Modify | 0.37011 | 0.37011 | 0.37011 | 0.0 | 0.37 Other | | 0.05684 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965.00 ave 2965 max 2965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116724.0 ave 116724 max 116724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116724 Ave neighs/atom = 58.362000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.661027613608,ess = 41.520558435485 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 -8416.8172 -8416.8172 -8495.4712 -8495.4712 304.3992 304.3992 23696.018 23696.018 3117.0464 3117.0464 8000 -8411.5449 -8411.5449 -8494.778 -8494.778 322.12072 322.12072 23734.003 23734.003 931.97869 931.97869 Loop time of 98.89 on 1 procs for 1000 steps with 2000 atoms Performance: 0.874 ns/day, 27.469 hours/ns, 10.112 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 | 98.39 | 98.39 | 98.39 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075987 | 0.075987 | 0.075987 | 0.0 | 0.08 Output | 0.0001526 | 0.0001526 | 0.0001526 | 0.0 | 0.00 Modify | 0.36661 | 0.36661 | 0.36661 | 0.0 | 0.37 Other | | 0.05686 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116888.0 ave 116888 max 116888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116888 Ave neighs/atom = 58.444000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.288139854855, Press = 16.3270365194201 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 -8411.5449 -8411.5449 -8494.778 -8494.778 322.12072 322.12072 23734.003 23734.003 931.97869 931.97869 9000 -8415.9759 -8415.9759 -8496.4591 -8496.4591 311.47823 311.47823 23733.12 23733.12 609.23696 609.23696 Loop time of 99.1567 on 1 procs for 1000 steps with 2000 atoms Performance: 0.871 ns/day, 27.544 hours/ns, 10.085 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 | 98.658 | 98.658 | 98.658 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075734 | 0.075734 | 0.075734 | 0.0 | 0.08 Output | 0.00015076 | 0.00015076 | 0.00015076 | 0.0 | 0.00 Modify | 0.36544 | 0.36544 | 0.36544 | 0.0 | 0.37 Other | | 0.05688 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949.00 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116792.0 ave 116792 max 116792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116792 Ave neighs/atom = 58.396000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.47384856871, Press = 10.3045186277044 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 -8415.9759 -8415.9759 -8496.4591 -8496.4591 311.47823 311.47823 23733.12 23733.12 609.23696 609.23696 10000 -8415.7979 -8415.7979 -8496.1675 -8496.1675 311.0384 311.0384 23747.534 23747.534 -546.38475 -546.38475 Loop time of 99.0242 on 1 procs for 1000 steps with 2000 atoms Performance: 0.873 ns/day, 27.507 hours/ns, 10.099 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.526 | 98.526 | 98.526 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075639 | 0.075639 | 0.075639 | 0.0 | 0.08 Output | 0.00015045 | 0.00015045 | 0.00015045 | 0.0 | 0.00 Modify | 0.36552 | 0.36552 | 0.36552 | 0.0 | 0.37 Other | | 0.0573 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2970.00 ave 2970 max 2970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116778.0 ave 116778 max 116778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116778 Ave neighs/atom = 58.389000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.45284094379, Press = 4.9856866130488 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 99.0831 on 1 procs for 1000 steps with 2000 atoms Performance: 0.872 ns/day, 27.523 hours/ns, 10.093 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 | 98.583 | 98.583 | 98.583 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076701 | 0.076701 | 0.076701 | 0.0 | 0.08 Output | 0.0001544 | 0.0001544 | 0.0001544 | 0.0 | 0.00 Modify | 0.36572 | 0.36572 | 0.36572 | 0.0 | 0.37 Other | | 0.05748 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2964.00 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116808.0 ave 116808 max 116808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116808 Ave neighs/atom = 58.404000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.435630567628, Press = 3.5538492357192 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 97.7576 on 1 procs for 1000 steps with 2000 atoms Performance: 0.884 ns/day, 27.155 hours/ns, 10.229 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 | 97.265 | 97.265 | 97.265 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075161 | 0.075161 | 0.075161 | 0.0 | 0.08 Output | 0.00015367 | 0.00015367 | 0.00015367 | 0.0 | 0.00 Modify | 0.36117 | 0.36117 | 0.36117 | 0.0 | 0.37 Other | | 0.05657 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959.00 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116750.0 ave 116750 max 116750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116750 Ave neighs/atom = 58.375000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.314952781247, Press = 10.4474838207165 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 97.8545 on 1 procs for 1000 steps with 2000 atoms Performance: 0.883 ns/day, 27.182 hours/ns, 10.219 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 | 97.363 | 97.363 | 97.363 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07485 | 0.07485 | 0.07485 | 0.0 | 0.08 Output | 0.00019994 | 0.00019994 | 0.00019994 | 0.0 | 0.00 Modify | 0.35946 | 0.35946 | 0.35946 | 0.0 | 0.37 Other | | 0.05651 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116742.0 ave 116742 max 116742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116742 Ave neighs/atom = 58.371000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.380567173877, Press = 14.1291934404932 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 23757.233 23757.233 -972.89594 -972.89594 14000 -8418.3065 -8418.3065 -8497.2816 -8497.2816 305.64165 305.64165 23725.373 23725.373 872.13853 872.13853 Loop time of 98.7082 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.419 hours/ns, 10.131 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 | 98.207 | 98.207 | 98.207 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076372 | 0.076372 | 0.076372 | 0.0 | 0.08 Output | 0.00015672 | 0.00015672 | 0.00015672 | 0.0 | 0.00 Modify | 0.36754 | 0.36754 | 0.36754 | 0.0 | 0.37 Other | | 0.05716 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961.00 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116738.0 ave 116738 max 116738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116738 Ave neighs/atom = 58.369000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.38635526186, Press = 12.0028215118603 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 -8418.3065 -8418.3065 -8497.2816 -8497.2816 305.64165 305.64165 23725.373 23725.373 872.13853 872.13853 15000 -8415.0802 -8415.0802 -8494.6488 -8494.6488 307.93864 307.93864 23708.676 23708.676 2665.2335 2665.2335 Loop time of 98.8547 on 1 procs for 1000 steps with 2000 atoms Performance: 0.874 ns/day, 27.460 hours/ns, 10.116 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 | 98.353 | 98.353 | 98.353 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077238 | 0.077238 | 0.077238 | 0.0 | 0.08 Output | 0.00036712 | 0.00036712 | 0.00036712 | 0.0 | 0.00 Modify | 0.36694 | 0.36694 | 0.36694 | 0.0 | 0.37 Other | | 0.05717 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2971.00 ave 2971 max 2971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116758.0 ave 116758 max 116758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116758 Ave neighs/atom = 58.379000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.942966004416, Press = 8.54280813671165 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 -8415.0802 -8415.0802 -8494.6488 -8494.6488 307.93864 307.93864 23708.676 23708.676 2665.2335 2665.2335 16000 -8415.7944 -8415.7944 -8496.3566 -8496.3566 311.78435 311.78435 23687.588 23687.588 3866.9761 3866.9761 Loop time of 99.2203 on 1 procs for 1000 steps with 2000 atoms Performance: 0.871 ns/day, 27.561 hours/ns, 10.079 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 | 98.718 | 98.718 | 98.718 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076704 | 0.076704 | 0.076704 | 0.0 | 0.08 Output | 0.00015516 | 0.00015516 | 0.00015516 | 0.0 | 0.00 Modify | 0.36764 | 0.36764 | 0.36764 | 0.0 | 0.37 Other | | 0.05742 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2964.00 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116774.0 ave 116774 max 116774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116774 Ave neighs/atom = 58.387000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.93189374839, Press = 1.47830268081634 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 -8415.7944 -8415.7944 -8496.3566 -8496.3566 311.78435 311.78435 23687.588 23687.588 3866.9761 3866.9761 17000 -8414.1458 -8414.1458 -8496.1662 -8496.1662 317.4275 317.4275 23721.438 23721.438 1508.8777 1508.8777 Loop time of 99.2455 on 1 procs for 1000 steps with 2000 atoms Performance: 0.871 ns/day, 27.568 hours/ns, 10.076 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 | 98.746 | 98.746 | 98.746 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075687 | 0.075687 | 0.075687 | 0.0 | 0.08 Output | 0.00015456 | 0.00015456 | 0.00015456 | 0.0 | 0.00 Modify | 0.36601 | 0.36601 | 0.36601 | 0.0 | 0.37 Other | | 0.05751 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961.00 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116912.0 ave 116912 max 116912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116912 Ave neighs/atom = 58.456000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.837514198069, Press = -2.49445832889879 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 -8414.1458 -8414.1458 -8496.1662 -8496.1662 317.4275 317.4275 23721.438 23721.438 1508.8777 1508.8777 18000 -8418.0823 -8418.0823 -8497.0053 -8497.0053 305.44027 305.44027 23742.783 23742.783 -379.17027 -379.17027 Loop time of 97.925 on 1 procs for 1000 steps with 2000 atoms Performance: 0.882 ns/day, 27.201 hours/ns, 10.212 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 | 97.43 | 97.43 | 97.43 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076385 | 0.076385 | 0.076385 | 0.0 | 0.08 Output | 0.00015421 | 0.00015421 | 0.00015421 | 0.0 | 0.00 Modify | 0.36212 | 0.36212 | 0.36212 | 0.0 | 0.37 Other | | 0.05666 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960.00 ave 2960 max 2960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116830.0 ave 116830 max 116830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116830 Ave neighs/atom = 58.415000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.695042129271, Press = 1.07676075737044 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 attribute 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 -8435.0814 -8435.0814 -8507.0948 -8507.0948 278.69924 278.69924 23714.942 23714.942 -456.50785 -456.50785 19000 -8437.3922 -8437.3922 -8507.3891 -8507.3891 270.89508 270.89508 23728.744 23728.744 -1514.3817 -1514.3817 Loop time of 98.4207 on 1 procs for 1000 steps with 2000 atoms Performance: 0.878 ns/day, 27.339 hours/ns, 10.160 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 | 97.927 | 97.927 | 97.927 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075632 | 0.075632 | 0.075632 | 0.0 | 0.08 Output | 0.00019807 | 0.00019807 | 0.00019807 | 0.0 | 0.00 Modify | 0.36082 | 0.36082 | 0.36082 | 0.0 | 0.37 Other | | 0.05689 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966.00 ave 2966 max 2966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116610.0 ave 116610 max 116610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116610 Ave neighs/atom = 58.305000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.838740024584, Press = -2.84912551362656 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 -8437.3922 -8437.3922 -8507.3891 -8507.3891 270.89508 270.89508 23728.744 23728.744 -1514.3817 -1514.3817 20000 -8435.5179 -8435.5179 -8506.4091 -8506.4091 274.35612 274.35612 23697.514 23697.514 959.46527 959.46527 Loop time of 98.3197 on 1 procs for 1000 steps with 2000 atoms Performance: 0.879 ns/day, 27.311 hours/ns, 10.171 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 | 97.828 | 97.828 | 97.828 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0752 | 0.0752 | 0.0752 | 0.0 | 0.08 Output | 0.00014993 | 0.00014993 | 0.00014993 | 0.0 | 0.00 Modify | 0.36013 | 0.36013 | 0.36013 | 0.0 | 0.37 Other | | 0.05669 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116608.0 ave 116608 max 116608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116608 Ave neighs/atom = 58.304000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.822230621483, Press = -1.95011638142384 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 -8435.5179 -8435.5179 -8506.4091 -8506.4091 274.35612 274.35612 23697.514 23697.514 959.46527 959.46527 21000 -8440.5958 -8440.5958 -8508.3552 -8508.3552 262.23581 262.23581 23696.353 23696.353 421.02083 421.02083 Loop time of 98.201 on 1 procs for 1000 steps with 2000 atoms Performance: 0.880 ns/day, 27.278 hours/ns, 10.183 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 | 97.707 | 97.707 | 97.707 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074824 | 0.074824 | 0.074824 | 0.0 | 0.08 Output | 0.00015507 | 0.00015507 | 0.00015507 | 0.0 | 0.00 Modify | 0.36219 | 0.36219 | 0.36219 | 0.0 | 0.37 Other | | 0.05673 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949.00 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116650.0 ave 116650 max 116650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116650 Ave neighs/atom = 58.325000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.718379986263, Press = -0.765399500245693 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 -8440.5958 -8440.5958 -8508.3552 -8508.3552 262.23581 262.23581 23696.353 23696.353 421.02083 421.02083 22000 -8436.9461 -8436.9461 -8507.389 -8507.389 272.6211 272.6211 23705.149 23705.149 181.58452 181.58452 Loop time of 97.9437 on 1 procs for 1000 steps with 2000 atoms Performance: 0.882 ns/day, 27.207 hours/ns, 10.210 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 | 97.451 | 97.451 | 97.451 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075883 | 0.075883 | 0.075883 | 0.0 | 0.08 Output | 0.0001872 | 0.0001872 | 0.0001872 | 0.0 | 0.00 Modify | 0.35911 | 0.35911 | 0.35911 | 0.0 | 0.37 Other | | 0.05725 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948.00 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116600.0 ave 116600 max 116600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116600 Ave neighs/atom = 58.300000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.733655794204, Press = -1.32530023189721 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 -8436.9461 -8436.9461 -8507.389 -8507.389 272.6211 272.6211 23705.149 23705.149 181.58452 181.58452 23000 -8433.5635 -8433.5635 -8504.289 -8504.289 273.71506 273.71506 23713.641 23713.641 79.857149 79.857149 Loop time of 98.4894 on 1 procs for 1000 steps with 2000 atoms Performance: 0.877 ns/day, 27.358 hours/ns, 10.153 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 | 97.993 | 97.993 | 97.993 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075724 | 0.075724 | 0.075724 | 0.0 | 0.08 Output | 0.00015104 | 0.00015104 | 0.00015104 | 0.0 | 0.00 Modify | 0.36347 | 0.36347 | 0.36347 | 0.0 | 0.37 Other | | 0.0569 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954.00 ave 2954 max 2954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116678.0 ave 116678 max 116678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116678 Ave neighs/atom = 58.339000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.799924943546, Press = -0.908569549116164 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 -8433.5635 -8433.5635 -8504.289 -8504.289 273.71506 273.71506 23713.641 23713.641 79.857149 79.857149 24000 -8438.4361 -8438.4361 -8507.6611 -8507.6611 267.90811 267.90811 23695.957 23695.957 711.52712 711.52712 Loop time of 99.5105 on 1 procs for 1000 steps with 2000 atoms Performance: 0.868 ns/day, 27.642 hours/ns, 10.049 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 | 99.01 | 99.01 | 99.01 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076139 | 0.076139 | 0.076139 | 0.0 | 0.08 Output | 0.00015387 | 0.00015387 | 0.00015387 | 0.0 | 0.00 Modify | 0.36785 | 0.36785 | 0.36785 | 0.0 | 0.37 Other | | 0.05679 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116712.0 ave 116712 max 116712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116712 Ave neighs/atom = 58.356000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.919091005439, Press = -0.776799878418957 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 -8438.4361 -8438.4361 -8507.6611 -8507.6611 267.90811 267.90811 23695.957 23695.957 711.52712 711.52712 25000 -8433.0483 -8433.0483 -8505.9321 -8505.9321 282.06785 282.06785 23721.838 23721.838 -815.99068 -815.99068 Loop time of 98.3133 on 1 procs for 1000 steps with 2000 atoms Performance: 0.879 ns/day, 27.309 hours/ns, 10.172 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 | 97.817 | 97.817 | 97.817 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076297 | 0.076297 | 0.076297 | 0.0 | 0.08 Output | 0.00015375 | 0.00015375 | 0.00015375 | 0.0 | 0.00 Modify | 0.36351 | 0.36351 | 0.36351 | 0.0 | 0.37 Other | | 0.05638 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956.00 ave 2956 max 2956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116638.0 ave 116638 max 116638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116638 Ave neighs/atom = 58.319000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.996124475079, Press = -0.30656806554093 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 -8433.0483 -8433.0483 -8505.9321 -8505.9321 282.06785 282.06785 23721.838 23721.838 -815.99068 -815.99068 26000 -8438.018 -8438.018 -8509.6741 -8509.6741 277.31622 277.31622 23723.796 23723.796 -1519.4378 -1519.4378 Loop time of 98.4118 on 1 procs for 1000 steps with 2000 atoms Performance: 0.878 ns/day, 27.337 hours/ns, 10.161 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 | 97.918 | 97.918 | 97.918 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075246 | 0.075246 | 0.075246 | 0.0 | 0.08 Output | 0.00019911 | 0.00019911 | 0.00019911 | 0.0 | 0.00 Modify | 0.36156 | 0.36156 | 0.36156 | 0.0 | 0.37 Other | | 0.05697 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950.00 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116656.0 ave 116656 max 116656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116656 Ave neighs/atom = 58.328000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.056962737841, Press = -2.94077764050534 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 -8438.018 -8438.018 -8509.6741 -8509.6741 277.31622 277.31622 23723.796 23723.796 -1519.4378 -1519.4378 27000 -8434.8222 -8434.8222 -8506.7326 -8506.7326 278.30084 278.30084 23671.527 23671.527 2673.1436 2673.1436 Loop time of 99.7808 on 1 procs for 1000 steps with 2000 atoms Performance: 0.866 ns/day, 27.717 hours/ns, 10.022 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 | 99.275 | 99.275 | 99.275 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076616 | 0.076616 | 0.076616 | 0.0 | 0.08 Output | 0.00018663 | 0.00018663 | 0.00018663 | 0.0 | 0.00 Modify | 0.37107 | 0.37107 | 0.37107 | 0.0 | 0.37 Other | | 0.05769 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954.00 ave 2954 max 2954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116574.0 ave 116574 max 116574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116574 Ave neighs/atom = 58.287000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.093852874406, Press = -1.73363533018195 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 : 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 -8434.8222 -8434.8222 -8506.7326 -8506.7326 278.30084 278.30084 23671.527 23671.527 2673.1436 2673.1436 28000 -8437.4428 -8437.4428 -8509.4387 -8509.4387 278.63166 278.63166 23713.554 23713.554 -798.73944 -798.73944 Loop time of 97.8699 on 1 procs for 1000 steps with 2000 atoms Performance: 0.883 ns/day, 27.186 hours/ns, 10.218 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 | 97.38 | 97.38 | 97.38 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075292 | 0.075292 | 0.075292 | 0.0 | 0.08 Output | 0.00015205 | 0.00015205 | 0.00015205 | 0.0 | 0.00 Modify | 0.35818 | 0.35818 | 0.35818 | 0.0 | 0.37 Other | | 0.05621 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947.00 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116652.0 ave 116652 max 116652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116652 Ave neighs/atom = 58.326000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.104769277196, Press = 2.04817544155107 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 -8437.4428 -8437.4428 -8509.4387 -8509.4387 278.63166 278.63166 23713.554 23713.554 -798.73944 -798.73944 29000 -8434.6629 -8434.6629 -8504.2832 -8504.2832 269.43812 269.43812 23717.713 23717.713 -254.38083 -254.38083 Loop time of 97.4311 on 1 procs for 1000 steps with 2000 atoms Performance: 0.887 ns/day, 27.064 hours/ns, 10.264 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 | 96.94 | 96.94 | 96.94 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074663 | 0.074663 | 0.074663 | 0.0 | 0.08 Output | 0.00015761 | 0.00015761 | 0.00015761 | 0.0 | 0.00 Modify | 0.35994 | 0.35994 | 0.35994 | 0.0 | 0.37 Other | | 0.05631 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116600.0 ave 116600 max 116600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116600 Ave neighs/atom = 58.300000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.007219749301, Press = -2.03623450963554 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 -8434.6629 -8434.6629 -8504.2832 -8504.2832 269.43812 269.43812 23717.713 23717.713 -254.38083 -254.38083 30000 -8436.4621 -8436.4621 -8507.0915 -8507.0915 273.34312 273.34312 23703.836 23703.836 297.33166 297.33166 Loop time of 98.2201 on 1 procs for 1000 steps with 2000 atoms Performance: 0.880 ns/day, 27.283 hours/ns, 10.181 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 | 97.724 | 97.724 | 97.724 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075805 | 0.075805 | 0.075805 | 0.0 | 0.08 Output | 0.00014487 | 0.00014487 | 0.00014487 | 0.0 | 0.00 Modify | 0.36364 | 0.36364 | 0.36364 | 0.0 | 0.37 Other | | 0.05674 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116680.0 ave 116680 max 116680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116680 Ave neighs/atom = 58.340000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.022404720759, Press = -1.38181891217179 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 -8436.4621 -8436.4621 -8507.0915 -8507.0915 273.34312 273.34312 23703.836 23703.836 297.33166 297.33166 31000 -8433.7275 -8433.7275 -8505.66 -8505.66 278.38617 278.38617 23700.819 23700.819 749.8824 749.8824 Loop time of 97.7871 on 1 procs for 1000 steps with 2000 atoms Performance: 0.884 ns/day, 27.163 hours/ns, 10.226 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 | 97.296 | 97.296 | 97.296 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076075 | 0.076075 | 0.076075 | 0.0 | 0.08 Output | 0.00015302 | 0.00015302 | 0.00015302 | 0.0 | 0.00 Modify | 0.3586 | 0.3586 | 0.3586 | 0.0 | 0.37 Other | | 0.05655 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116654.0 ave 116654 max 116654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116654 Ave neighs/atom = 58.327000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.143586865034, Press = -0.524446677835267 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 -8433.7275 -8433.7275 -8505.66 -8505.66 278.38617 278.38617 23700.819 23700.819 749.8824 749.8824 32000 -8435.6164 -8435.6164 -8506.4274 -8506.4274 274.0461 274.0461 23725.635 23725.635 -1190.1474 -1190.1474 Loop time of 98.7551 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.432 hours/ns, 10.126 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 | 98.258 | 98.258 | 98.258 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07615 | 0.07615 | 0.07615 | 0.0 | 0.08 Output | 0.00021424 | 0.00021424 | 0.00021424 | 0.0 | 0.00 Modify | 0.3643 | 0.3643 | 0.3643 | 0.0 | 0.37 Other | | 0.0569 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116686.0 ave 116686 max 116686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116686 Ave neighs/atom = 58.343000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.153086122411, Press = -0.321083650525037 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 -8435.6164 -8435.6164 -8506.4274 -8506.4274 274.0461 274.0461 23725.635 23725.635 -1190.1474 -1190.1474 33000 -8434.7708 -8434.7708 -8506.7854 -8506.7854 278.7039 278.7039 23722.285 23722.285 -979.25363 -979.25363 Loop time of 98.6598 on 1 procs for 1000 steps with 2000 atoms Performance: 0.876 ns/day, 27.406 hours/ns, 10.136 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 | 98.166 | 98.166 | 98.166 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075698 | 0.075698 | 0.075698 | 0.0 | 0.08 Output | 0.00015384 | 0.00015384 | 0.00015384 | 0.0 | 0.00 Modify | 0.36231 | 0.36231 | 0.36231 | 0.0 | 0.37 Other | | 0.05606 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948.00 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116638.0 ave 116638 max 116638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116638 Ave neighs/atom = 58.319000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.186140356949, 10155282602063 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 -8401.7894 -8401.7894 -8488.6498 -8488.6498 336.15852 336.15852 23712.51 23712.51 3653.2069 3653.2069 34000 -8406.4581 -8406.4581 -8490.4043 -8490.4043 324.88039 324.88039 23753.008 23753.008 386.33709 386.33709 Loop time of 98.8461 on 1 procs for 1000 steps with 2000 atoms Performance: 0.874 ns/day, 27.457 hours/ns, 10.117 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 | 98.348 | 98.348 | 98.348 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076517 | 0.076517 | 0.076517 | 0.0 | 0.08 Output | 0.0001547 | 0.0001547 | 0.0001547 | 0.0 | 0.00 Modify | 0.36489 | 0.36489 | 0.36489 | 0.0 | 0.37 Other | | 0.05685 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2981.00 ave 2981 max 2981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117008.0 ave 117008 max 117008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117008 Ave neighs/atom = 58.504000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.282920822661, Press = -2.76280970747005 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 -8406.4581 -8406.4581 -8490.4043 -8490.4043 324.88039 324.88039 23753.008 23753.008 386.33709 386.33709 35000 -8401.9927 -8401.9927 -8489.0463 -8489.0463 336.90658 336.90658 23802.868 23802.868 -2765.5713 -2765.5713 Loop time of 98.975 on 1 procs for 1000 steps with 2000 atoms Performance: 0.873 ns/day, 27.493 hours/ns, 10.104 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 | 98.475 | 98.475 | 98.475 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076067 | 0.076067 | 0.076067 | 0.0 | 0.08 Output | 0.00015578 | 0.00015578 | 0.00015578 | 0.0 | 0.00 Modify | 0.36662 | 0.36662 | 0.36662 | 0.0 | 0.37 Other | | 0.05705 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116822.0 ave 116822 max 116822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116822 Ave neighs/atom = 58.411000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.270070502229, Press = -0.683114229068128 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 -8401.9927 -8401.9927 -8489.0463 -8489.0463 336.90658 336.90658 23802.868 23802.868 -2765.5713 -2765.5713 36000 -8403.613 -8403.613 -8489.533 -8489.533 332.51946 332.51946 23751.595 23751.595 784.8951 784.8951 Loop time of 98.52 on 1 procs for 1000 steps with 2000 atoms Performance: 0.877 ns/day, 27.367 hours/ns, 10.150 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 | 98.026 | 98.026 | 98.026 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07583 | 0.07583 | 0.07583 | 0.0 | 0.08 Output | 0.00015679 | 0.00015679 | 0.00015679 | 0.0 | 0.00 Modify | 0.36158 | 0.36158 | 0.36158 | 0.0 | 0.37 Other | | 0.05649 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116848.0 ave 116848 max 116848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116848 Ave neighs/atom = 58.424000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.223163207406, Press = 1.49105590847456 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 -8403.613 -8403.613 -8489.533 -8489.533 332.51946 332.51946 23751.595 23751.595 784.8951 784.8951 37000 -8405.2849 -8405.2849 -8488.3323 -8488.3323 321.40189 321.40189 23729.925 23729.925 2321.7498 2321.7498 Loop time of 98.9505 on 1 procs for 1000 steps with 2000 atoms Performance: 0.873 ns/day, 27.486 hours/ns, 10.106 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 | 98.45 | 98.45 | 98.45 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075643 | 0.075643 | 0.075643 | 0.0 | 0.08 Output | 0.0001579 | 0.0001579 | 0.0001579 | 0.0 | 0.00 Modify | 0.36728 | 0.36728 | 0.36728 | 0.0 | 0.37 Other | | 0.05753 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116832.0 ave 116832 max 116832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116832 Ave neighs/atom = 58.416000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.25443833178, Press = -1.29736742568725 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 -8405.2849 -8405.2849 -8488.3323 -8488.3323 321.40189 321.40189 23729.925 23729.925 2321.7498 2321.7498 38000 -8400.0402 -8400.0402 -8485.1867 -8485.1867 329.52548 329.52548 23820.615 23820.615 -3462.0309 -3462.0309 Loop time of 97.4459 on 1 procs for 1000 steps with 2000 atoms Performance: 0.887 ns/day, 27.068 hours/ns, 10.262 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 | 96.954 | 96.954 | 96.954 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074943 | 0.074943 | 0.074943 | 0.0 | 0.08 Output | 0.00019791 | 0.00019791 | 0.00019791 | 0.0 | 0.00 Modify | 0.35994 | 0.35994 | 0.35994 | 0.0 | 0.37 Other | | 0.05641 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967.00 ave 2967 max 2967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116946.0 ave 116946 max 116946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116946 Ave neighs/atom = 58.473000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.331091488657, Press = -2.8153542552102 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 -8400.0402 -8400.0402 -8485.1867 -8485.1867 329.52548 329.52548 23820.615 23820.615 -3462.0309 -3462.0309 39000 -8406.2175 -8406.2175 -8489.3712 -8489.3712 321.81352 321.81352 23785.298 23785.298 -1730.1025 -1730.1025 Loop time of 99.6591 on 1 procs for 1000 steps with 2000 atoms Performance: 0.867 ns/day, 27.683 hours/ns, 10.034 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 | 99.155 | 99.155 | 99.155 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076521 | 0.076521 | 0.076521 | 0.0 | 0.08 Output | 0.00015779 | 0.00015779 | 0.00015779 | 0.0 | 0.00 Modify | 0.37064 | 0.37064 | 0.37064 | 0.0 | 0.37 Other | | 0.05727 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116754.0 ave 116754 max 116754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116754 Ave neighs/atom = 58.377000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.4263501851, Press = 3.11226202779556 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 -8406.2175 -8406.2175 -8489.3712 -8489.3712 321.81352 321.81352 23785.298 23785.298 -1730.1025 -1730.1025 40000 -8405.6197 -8405.6197 -8492.1438 -8492.1438 334.8574 334.8574 23722.902 23722.902 2404.1859 2404.1859 Loop time of 98.5307 on 1 procs for 1000 steps with 2000 atoms Performance: 0.877 ns/day, 27.370 hours/ns, 10.149 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 | 98.035 | 98.035 | 98.035 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074843 | 0.074843 | 0.074843 | 0.0 | 0.08 Output | 0.00015496 | 0.00015496 | 0.00015496 | 0.0 | 0.00 Modify | 0.36418 | 0.36418 | 0.36418 | 0.0 | 0.37 Other | | 0.05695 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962.00 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116762.0 ave 116762 max 116762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116762 Ave neighs/atom = 58.381000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.433376333161, Press = 0.341413686891756 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 -8405.6197 -8405.6197 -8492.1438 -8492.1438 334.8574 334.8574 23722.902 23722.902 2404.1859 2404.1859 41000 -8406.6218 -8406.6218 -8492.019 -8492.019 330.49615 330.49615 23759.118 23759.118 -313.67688 -313.67688 Loop time of 98.9431 on 1 procs for 1000 steps with 2000 atoms Performance: 0.873 ns/day, 27.484 hours/ns, 10.107 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 | 98.446 | 98.446 | 98.446 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075681 | 0.075681 | 0.075681 | 0.0 | 0.08 Output | 0.00038009 | 0.00038009 | 0.00038009 | 0.0 | 0.00 Modify | 0.36451 | 0.36451 | 0.36451 | 0.0 | 0.37 Other | | 0.05682 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959.00 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116838.0 ave 116838 max 116838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116838 Ave neighs/atom = 58.419000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.460445170472, Press = -1.85863208733208 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 -8406.6218 -8406.6218 -8492.019 -8492.019 330.49615 330.49615 23759.118 23759.118 -313.67688 -313.67688 42000 -8404.1957 -8404.1957 -8489.267 -8489.267 329.23463 329.23463 23788.889 23788.889 -1815.4376 -1815.4376 Loop time of 98.0373 on 1 procs for 1000 steps with 2000 atoms Performance: 0.881 ns/day, 27.233 hours/ns, 10.200 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 | 97.543 | 97.543 | 97.543 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075313 | 0.075313 | 0.075313 | 0.0 | 0.08 Output | 0.00015291 | 0.00015291 | 0.00015291 | 0.0 | 0.00 Modify | 0.36231 | 0.36231 | 0.36231 | 0.0 | 0.37 Other | | 0.05683 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967.00 ave 2967 max 2967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116850.0 ave 116850 max 116850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116850 Ave neighs/atom = 58.425000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.392076631864, Press = 0.113225917469968 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 -8404.1957 -8404.1957 -8489.267 -8489.267 329.23463 329.23463 23788.889 23788.889 -1815.4376 -1815.4376 43000 -8407.1061 -8407.1061 -8491.7075 -8491.7075 327.41612 327.41612 23740.271 23740.271 1147.9399 1147.9399 Loop time of 98.1192 on 1 procs for 1000 steps with 2000 atoms Performance: 0.881 ns/day, 27.255 hours/ns, 10.192 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 | 97.624 | 97.624 | 97.624 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075119 | 0.075119 | 0.075119 | 0.0 | 0.08 Output | 0.00016587 | 0.00016587 | 0.00016587 | 0.0 | 0.00 Modify | 0.36367 | 0.36367 | 0.36367 | 0.0 | 0.37 Other | | 0.05666 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961.00 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116800.0 ave 116800 max 116800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116800 Ave neighs/atom = 58.400000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.39338364372, Press = 1.77132961298832 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 -8407.1061 -8407.1061 -8491.7075 -8491.7075 327.41612 327.41612 23740.271 23740.271 1147.9399 1147.9399 44000 -8401.1573 -8401.1573 -8488.088 -8488.088 336.43053 336.43053 23707.735 23707.735 4276.4332 4276.4332 Loop time of 98.0127 on 1 procs for 1000 steps with 2000 atoms Performance: 0.882 ns/day, 27.226 hours/ns, 10.203 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 | 97.524 | 97.524 | 97.524 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074105 | 0.074105 | 0.074105 | 0.0 | 0.08 Output | 0.00015628 | 0.00015628 | 0.00015628 | 0.0 | 0.00 Modify | 0.35758 | 0.35758 | 0.35758 | 0.0 | 0.36 Other | | 0.05661 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116788.0 ave 116788 max 116788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116788 Ave neighs/atom = 58.394000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.377725735955, Press = -1.68161976809421 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 attroff, 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 99.1229 on 1 procs for 1000 steps with 2000 atoms Performance: 0.872 ns/day, 27.534 hours/ns, 10.088 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 | 98.621 | 98.621 | 98.621 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076426 | 0.076426 | 0.076426 | 0.0 | 0.08 Output | 0.00015479 | 0.00015479 | 0.00015479 | 0.0 | 0.00 Modify | 0.36731 | 0.36731 | 0.36731 | 0.0 | 0.37 Other | | 0.05756 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967.00 ave 2967 max 2967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116848.0 ave 116848 max 116848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116848 Ave neighs/atom = 58.424000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.708513997292, Press = 2.12878594941524 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 98.5931 on 1 procs for 1000 steps with 2000 atoms Performance: 0.876 ns/day, 27.387 hours/ns, 10.143 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 | 98.097 | 98.097 | 98.097 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076575 | 0.076575 | 0.076575 | 0.0 | 0.08 Output | 0.00015578 | 0.00015578 | 0.00015578 | 0.0 | 0.00 Modify | 0.36196 | 0.36196 | 0.36196 | 0.0 | 0.37 Other | | 0.05691 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2977.00 ave 2977 max 2977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116870.0 ave 116870 max 116870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116870 Ave neighs/atom = 58.435000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.670955391045, Press = 1.05090776722783 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 98.7024 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.417 hours/ns, 10.131 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 | 98.204 | 98.204 | 98.204 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076581 | 0.076581 | 0.076581 | 0.0 | 0.08 Output | 0.00015304 | 0.00015304 | 0.00015304 | 0.0 | 0.00 Modify | 0.36447 | 0.36447 | 0.36447 | 0.0 | 0.37 Other | | 0.05693 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2969.00 ave 2969 max 2969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116778.0 ave 116778 max 116778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116778 Ave neighs/atom = 58.389000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.648136844012, Press = 0.244443867465618 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 98.3323 on 1 procs for 1000 steps with 2000 atoms Performance: 0.879 ns/day, 27.315 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 | 97.838 | 97.838 | 97.838 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07592 | 0.07592 | 0.07592 | 0.0 | 0.08 Output | 0.0001521 | 0.0001521 | 0.0001521 | 0.0 | 0.00 Modify | 0.36142 | 0.36142 | 0.36142 | 0.0 | 0.37 Other | | 0.05679 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950.00 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116770.0 ave 116770 max 116770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116770 Ave neighs/atom = 58.385000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.638589897739, Press = 0.688930533904517 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 97.8912 on 1 procs for 1000 steps with 2000 atoms Performance: 0.883 ns/day, 27.192 hours/ns, 10.215 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 | 97.398 | 97.398 | 97.398 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075366 | 0.075366 | 0.075366 | 0.0 | 0.08 Output | 0.00018709 | 0.00018709 | 0.00018709 | 0.0 | 0.00 Modify | 0.36079 | 0.36079 | 0.36079 | 0.0 | 0.37 Other | | 0.05679 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2964.00 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116834.0 ave 116834 max 116834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116834 Ave neighs/atom = 58.417000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.633194565592, Press = 1.00770518456667 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 98.7363 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.427 hours/ns, 10.128 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 | 98.241 | 98.241 | 98.241 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076346 | 0.076346 | 0.076346 | 0.0 | 0.08 Output | 0.00019751 | 0.00019751 | 0.00019751 | 0.0 | 0.00 Modify | 0.36189 | 0.36189 | 0.36189 | 0.0 | 0.37 Other | | 0.05731 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116764.0 ave 116764 max 116764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116764 Ave neighs/atom = 58.382000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.646932982925, Press = 1.04436982808248 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 98.4501 on 1 procs for 1000 steps with 2000 atoms Performance: 0.878 ns/day, 27.347 hours/ns, 10.157 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 | 97.953 | 97.953 | 97.953 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076187 | 0.076187 | 0.076187 | 0.0 | 0.08 Output | 0.00015526 | 0.00015526 | 0.00015526 | 0.0 | 0.00 Modify | 0.3637 | 0.3637 | 0.3637 | 0.0 | 0.37 Other | | 0.05687 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965.00 ave 2965 max 2965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116834.0 ave 116834 max 116834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116834 Ave neighs/atom = 58.417000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.67178708456, Press = 1.49085991423861 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 98.0642 on 1 procs for 1000 steps with 2000 atoms Performance: 0.881 ns/day, 27.240 hours/ns, 10.197 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 | 97.57 | 97.57 | 97.57 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075832 | 0.075832 | 0.075832 | 0.0 | 0.08 Output | 0.00015472 | 0.00015472 | 0.00015472 | 0.0 | 0.00 Modify | 0.36112 | 0.36112 | 0.36112 | 0.0 | 0.37 Other | | 0.0567 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116718.0 ave 116718 max 116718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116718 Ave neighs/atom = 58.359000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.703328747952, Press = 2.90435264884251 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 98.6971 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.416 hours/ns, 10.132 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 | 98.199 | 98.199 | 98.199 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076126 | 0.076126 | 0.076126 | 0.0 | 0.08 Output | 0.00015206 | 0.00015206 | 0.00015206 | 0.0 | 0.00 Modify | 0.36557 | 0.36557 | 0.36557 | 0.0 | 0.37 Other | | 0.05669 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965.00 ave 2965 max 2965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116804.0 ave 116804 max 116804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116804 Ave neighs/atom = 58.402000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.748760304074, Press = 2.50194917615477 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 98.9112 on 1 procs for 1000 steps with 2000 atoms Performance: 0.874 ns/day, 27.475 hours/ns, 10.110 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 | 98.414 | 98.414 | 98.414 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076336 | 0.076336 | 0.076336 | 0.0 | 0.08 Output | 0.0001554 | 0.0001554 | 0.0001554 | 0.0 | 0.00 Modify | 0.36375 | 0.36375 | 0.36375 | 0.0 | 0.37 Other | | 0.0566 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965.00 ave 2965 max 2965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116804.0 ave 116804 max 116804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116804 Ave neighs/atom = 58.402000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.806123876878, Press = 1.84110816364287 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 98.5722 on 1 procs for 1000 steps with 2000 atoms Performance: 0.877 ns/day, 27.381 hours/ns, 10.145 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 | 98.076 | 98.076 | 98.076 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075569 | 0.075569 | 0.075569 | 0.0 | 0.08 Output | 0.00015271 | 0.00015271 | 0.00015271 | 0.0 | 0.00 Modify | 0.36384 | 0.36384 | 0.36384 | 0.0 | 0.37 Other | | 0.05708 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967.00 ave 2967 max 2967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116842.0 ave 116842 max 116842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116842 Ave neighs/atom = 58.421000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.828227053398, Press = 1.49423827737138 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 97.7819 on 1 procs for 1000 steps with 2000 atoms Performance: 0.884 ns/day, 27.162 hours/ns, 10.227 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 | 97.286 | 97.286 | 97.286 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076927 | 0.076927 | 0.076927 | 0.0 | 0.08 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.00 Modify | 0.36221 | 0.36221 | 0.36221 | 0.0 | 0.37 Other | | 0.05673 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2972.00 ave 2972 max 2972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116836.0 ave 116836 max 116836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116836 Ave neighs/atom = 58.418000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.850782191852, Press = -0.170535663518545 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 98.3272 on 1 procs for 1000 steps with 2000 atoms Performance: 0.879 ns/day, 27.313 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 | 97.832 | 97.832 | 97.832 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075696 | 0.075696 | 0.075696 | 0.0 | 0.08 Output | 0.00015915 | 0.00015915 | 0.00015915 | 0.0 | 0.00 Modify | 0.36301 | 0.36301 | 0.36301 | 0.0 | 0.37 Other | | 0.05679 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116812.0 ave 116812 max 116812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116812 Ave neighs/atom = 58.406000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.856313439393, Press = -1.10347070070437 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 97.899 on 1 procs for 1000 steps with 2000 atoms Performance: 0.883 ns/day, 27.194 hours/ns, 10.215 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 | 97.405 | 97.405 | 97.405 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075596 | 0.075596 | 0.075596 | 0.0 | 0.08 Output | 0.00015076 | 0.00015076 | 0.00015076 | 0.0 | 0.00 Modify | 0.36096 | 0.36096 | 0.36096 | 0.0 | 0.37 Other | | 0.05706 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958.00 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116804.0 ave 116804 max 116804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116804 Ave neighs/atom = 58.402000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.871919729251, Press = 0.222009733034806 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 98.954 on 1 procs for 1000 steps with 2000 atoms Performance: 0.873 ns/day, 27.487 hours/ns, 10.106 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 | 98.451 | 98.451 | 98.451 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076847 | 0.076847 | 0.076847 | 0.0 | 0.08 Output | 0.00015492 | 0.00015492 | 0.00015492 | 0.0 | 0.00 Modify | 0.36824 | 0.36824 | 0.36824 | 0.0 | 0.37 Other | | 0.05739 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961.00 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116788.0 ave 116788 max 116788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116788 Ave neighs/atom = 58.394000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.87227273797, Press = 0.939677312117358 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 97.7015 on 1 procs for 1000 steps with 2000 atoms Performance: 0.884 ns/day, 27.139 hours/ns, 10.235 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 | 97.209 | 97.209 | 97.209 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075712 | 0.075712 | 0.075712 | 0.0 | 0.08 Output | 0.00015253 | 0.00015253 | 0.00015253 | 0.0 | 0.00 Modify | 0.36054 | 0.36054 | 0.36054 | 0.0 | 0.37 Other | | 0.05647 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960.00 ave 2960 max 2960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116792.0 ave 116792 max 116792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116792 Ave neighs/atom = 58.396000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.849283776666, Press = 1.16708092765917 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 97.6641 on 1 procs for 1000 steps with 2000 atoms Performance: 0.885 ns/day, 27.129 hours/ns, 10.239 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.171 | 97.171 | 97.171 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076894 | 0.076894 | 0.076894 | 0.0 | 0.08 Output | 0.00019235 | 0.00019235 | 0.00019235 | 0.0 | 0.00 Modify | 0.35867 | 0.35867 | 0.35867 | 0.0 | 0.37 Other | | 0.05692 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2972.00 ave 2972 max 2972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116688.0 ave 116688 max 116688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116688 Ave neighs/atom = 58.344000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.85033219777, Press = 1.84796758554188 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 97.5792 on 1 procs for 1000 steps with 2000 atoms Performance: 0.885 ns/day, 27.105 hours/ns, 10.248 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 | 97.085 | 97.085 | 97.085 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075752 | 0.075752 | 0.075752 | 0.0 | 0.08 Output | 0.00019832 | 0.00019832 | 0.00019832 | 0.0 | 0.00 Modify | 0.36156 | 0.36156 | 0.36156 | 0.0 | 0.37 Other | | 0.05696 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116784.0 ave 116784 max 116784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116784 Ave neighs/atom = 58.392000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.858789329912, Press = 3.38437376254801 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 98.2273 on 1 procs for 1000 steps with 2000 atoms Performance: 0.880 ns/day, 27.285 hours/ns, 10.180 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 | 97.732 | 97.732 | 97.732 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075609 | 0.075609 | 0.075609 | 0.0 | 0.08 Output | 0.00015145 | 0.00015145 | 0.00015145 | 0.0 | 0.00 Modify | 0.36278 | 0.36278 | 0.3ify | 0.36056 | 0.36056 | 0.36056 | 0.0 | 0.37 Other | | 0.05659 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2968.00 ave 2968 max 2968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116736.0 ave 116736 max 116736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116736 Ave neighs/atom = 58.368000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.017537638474, Press = 1.38346423292411 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 -8402.3075 -8402.3075 -8488.5659 -8488.5659 333.8291 333.8291 23767.503 23767.503 -119.77236 -119.77236 64000 -8404.9996 -8404.9996 -8491.5657 -8491.5657 335.01975 335.01975 23710.648 23710.648 3303.951 3303.951 Loop time of 98.5432 on 1 procs for 1000 steps with 2000 atoms Performance: 0.877 ns/day, 27.373 hours/ns, 10.148 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 | 98.048 | 98.048 | 98.048 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075149 | 0.075149 | 0.075149 | 0.0 | 0.08 Output | 0.00015428 | 0.00015428 | 0.00015428 | 0.0 | 0.00 Modify | 0.3636 | 0.3636 | 0.3636 | 0.0 | 0.37 Other | | 0.05648 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2964.00 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116870.0 ave 116870 max 116870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116870 Ave neighs/atom = 58.435000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.022204953028, Press = -0.364201391846701 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 -8404.9996 -8404.9996 -8491.5657 -8491.5657 335.01975 335.01975 23710.648 23710.648 3303.951 3303.951 65000 -8403.0997 -8403.0997 -8490.7129 -8490.7129 339.07222 339.07222 23780.675 23780.675 -1521.0062 -1521.0062 Loop time of 99.2412 on 1 procs for 1000 steps with 2000 atoms Performance: 0.871 ns/day, 27.567 hours/ns, 10.076 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 | 98.743 | 98.743 | 98.743 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075556 | 0.075556 | 0.075556 | 0.0 | 0.08 Output | 0.00018934 | 0.00018934 | 0.00018934 | 0.0 | 0.00 Modify | 0.36599 | 0.36599 | 0.36599 | 0.0 | 0.37 Other | | 0.05684 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2969.00 ave 2969 max 2969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116886.0 ave 116886 max 116886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116886 Ave neighs/atom = 58.443000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.042684834951, Press = -1.02075085536479 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 -8403.0997 -8403.0997 -8490.7129 -8490.7129 339.07222 339.07222 23780.675 23780.675 -1521.0062 -1521.0062 66000 -8401.2494 -8401.2494 -8489.4351 -8489.4351 341.28757 341.28757 23788.087 23788.087 -1641.6191 -1641.6191 Loop time of 99.6241 on 1 procs for 1000 steps with 2000 atoms Performance: 0.867 ns/day, 27.673 hours/ns, 10.038 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 | 99.124 | 99.124 | 99.124 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075637 | 0.075637 | 0.075637 | 0.0 | 0.08 Output | 0.00018385 | 0.00018385 | 0.00018385 | 0.0 | 0.00 Modify | 0.36759 | 0.36759 | 0.36759 | 0.0 | 0.37 Other | | 0.0568 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967.00 ave 2967 max 2967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116774.0 ave 116774 max 116774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116774 Ave neighs/atom = 58.387000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.082285216235, Press = 0.443060868630653 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 -8401.2494 -8401.2494 -8489.4351 -8489.4351 341.28757 341.28757 23788.087 23788.087 -1641.6191 -1641.6191 67000 -8406.4772 -8406.4772 -8492.1065 -8492.1065 331.3939 331.3939 23744.546 23744.546 809.80572 809.80572 Loop time of 99.5175 on 1 procs for 1000 steps with 2000 atoms Performance: 0.868 ns/day, 27.644 hours/ns, 10.048 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 | 99.016 | 99.016 | 99.016 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075555 | 0.075555 | 0.075555 | 0.0 | 0.08 Output | 0.00038401 | 0.00038401 | 0.00038401 | 0.0 | 0.00 Modify | 0.36758 | 0.36758 | 0.36758 | 0.0 | 0.37 Other | | 0.05764 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961.00 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116794.0 ave 116794 max 116794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116794 Ave neighs/atom = 58.397000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.082432696735, Press = 0.485526903153683 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 -8406.4772 -8406.4772 -8492.1065 -8492.1065 331.3939 331.3939 23744.546 23744.546 809.80572 809.80572 68000 -8403.0697 -8403.0697 -8488.8915 -8488.8915 332.13935 332.13935 23753.159 23753.159 993.80831 993.80831 Loop time of 98.1111 on 1 procs for 1000 steps with 2000 atoms Performance: 0.881 ns/day, 27.253 hours/ns, 10.193 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 | 97.619 | 97.619 | 97.619 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075392 | 0.075392 | 0.075392 | 0.0 | 0.08 Output | 0.00015266 | 0.00015266 | 0.00015266 | 0.0 | 0.00 Modify | 0.35972 | 0.35972 | 0.35972 | 0.0 | 0.37 Other | | 0.05653 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2970.00 ave 2970 max 2970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116812.0 ave 116812 max 116812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116812 Ave neighs/atom = 58.406000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.09048946372, Press = -0.399683282210344 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 -8403.0697 -8403.0697 -8488.8915 -8488.8915 332.13935 332.13935 23753.159 23753.159 993.80831 993.80831 69000 -8401.3202 -8401.3202 -8488.3272 -8488.3272 336.72615 336.72615 23779.446 23779.446 -1111.9611 -1111.9611 Loop time of 98.7807 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.439 hours/ns, 10.123 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 | 98.28 | 98.28 | 98.28 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075575 | 0.075575 | 0.075575 | 0.0 | 0.08 Output | 0.00015151 | 0.00015151 | 0.00015151 | 0.0 | 0.00 Modify | 0.36802 | 0.36802 | 0.36802 | 0.0 | 0.37 Other | | 0.05734 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965.00 ave 2965 max 2965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116752.0 ave 116752 max 116752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116752 Ave neighs/atom = 58.376000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.098000188513, Press = -0.225248220009722 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 -8401.3202 -8401.3202 -8488.3272 -8488.3272 336.72615 336.72615 23779.446 23779.446 -1111.9611 -1111.9611 70000 -8404.6417 -8404.6417 -8490.237 -8490.237 331.26254 331.26254 23757.404 23757.404 303.96743 303.96743 Loop time of 98.2405 on 1 procs for 1000 steps with 2000 atoms Performance: 0.879 ns/day, 27.289 hours/ns, 10.179 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 | 97.747 | 97.747 | 97.747 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074938 | 0.074938 | 0.074938 | 0.0 | 0.08 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.00 Modify | 0.36212 | 0.36212 | 0.36212 | 0.0 | 0.37 Other | | 0.05662 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2964.00 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116844.0 ave 116844 max 116844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116844 Ave neighs/atom = 58.422000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.098671121792, Press = 0.578889340207638 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 -8404.6417 -8404.6417 -8490.237 -8490.237 331.26254 331.26254 23757.404 23757.404 303.96743 303.96743 71000 -8399.3859 -8399.3859 -8488.4794 -8488.4794 344.8009 344.8009 23735.754 23735.754 2196.2094 2196.2094 Loop time of 98.8161 on 1 procs for 1000 steps with 2000 atoms Performance: 0.874 ns/day, 27.449 hours/ns, 10.120 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 | 98.318 | 98.318 | 98.318 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075436 | 0.075436 | 0.075436 | 0.0 | 0.08 Output | 0.00015392 | 0.00015392 | 0.00015392 | 0.0 | 0.00 Modify | 0.36556 | 0.36556 | 0.36556 | 0.0 | 0.37 Other | | 0.05698 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954.00 ave 2954 max 2954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116742.0 ave 116742 max 116742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116742 Ave neighs/atom = 58.371000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.12824265443, Press = -0.29620236056302 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 -8399.3859 -8399.3859 -8488.4794 -8488.4794 344.8009 344.8009 23735.754 23735.754 2196.2094 2196.2094 72000 -8406.2109 -8406.2109 -8489.7889 -8489.7889 323.45575 323.45575 23777.09 23777.09 -1213.6454 -1213.6454 Loop time of 99.0951 on 1 procs for 1000 steps with 2000 atoms Performance: 0.872 ns/day, 27.526 hours/ns, 10.091 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 | 98.597 | 98.597 | 98.597 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075935 | 0.075935 | 0.075935 | 0.0 | 0.08 Output | 0.00020181 | 0.00020181 | 0.00020181 | 0.0 | 0.00 Modify | 0.36535 | 0.36535 | 0.36535 | 0.0 | 0.37 Other | | 0.05686 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961.00 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116900.0 ave 116900 max 116900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116900 Ave neighs/atom = 58.450000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.160392112682, Press = -1.40734985916923 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 -8406.2109 -8406.2109 -8489.7889 -8489.7889 323.45575 323.45575 23777.09 23777.09 -1213.6454 -1213.6454 73000 -8406.7199 -8406.7199 -8490.1232 -8490.1232 322.77936 322.77936 23784.529 23784.529 -1920.5241 -1920.5241 Loop time of 98.2609 on 1 procs for 1000 steps with 2000 atoms Performance: 0.879 ns/day, 27.295 hours/ns, 10.177 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 | 97.768 | 97.768 | 97.768 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075835 | 0.075835 | 0.075835 | 0.0 | 0.08 Output | 0.00015393 | 0.00015393 | 0.00015393 | 0.0 | 0.00 Modify | 0.36112 | 0.36112 | 0.36112 | 0.0 | 0.37 Other | | 0.05627 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2979.00 ave 2979 max 2979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116870.0 ave 116870 max 116870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116870 Ave neighs/atom = 58.435000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.152443710498, Press = 0.650560683616465 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 -8406.7199 -8406.7199 -8490.1232 -8490.1232 322.77936 322.77936 23784.529 23784.529 -1920.5241 -1920.5241 74000 -8404.5945 -8404.5945 -8489.6634 -8489.6634 329.22519 329.22519 23740.249 23740.249 1531.562 1531.562 Loop time of 98.9721 on 1 procs for 1000 steps with 2000 atoms Performance: 0.873 ns/day, 27.492 hours/ns, 10.104 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 | 98.473 | 98.473 | 98.473 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075412 | 0.075412 | 0.075412 | 0.0 | 0.08 Output | 0.00015572 | 0.00015572 | 0.00015572 | 0.0 | 0.00 Modify | 0.36635 | 0.36635 | 0.36635 | 0.0 | 0.37 Other | | 0.0573 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953.00 ave 2953 max 2953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116732.0 ave 116732 max 116732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116732 Ave neighs/atom = 58.366000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.12052821858, Press = 0.272240301577053 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 -8404.5945 -8404.5945 -8489.6634 -8489.6634 329.22519 329.22519 23740.249 23740.249 1531.562 1531.562 75000 -8405.6822 -8405.6822 -8489.0535 -8489.0535 322.65545 322.65545 23756.59 23756.59 401.14881 401.14881 Loop time of 98.6445 on 1 procs for 1000 steps with 2000 atoms Performance: 0.876 ns/day, 27.401 hours/ns, 10.137 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 | 98.145 | 98.145 | 98.145 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075691 | 0.075691 | 0.075691 | 0.0 | 0.08 Output | 0.00015456 | 0.00015456 | 0.00015456 | 0.0 | 0.00 Modify | 0.3667 | 0.3667 | 0.3667 | 0.0 | 0.37 Other | | 0.05704 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962.00 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116872.0 ave 116872 max 116872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116872 Ave neighs/atom = 58.436000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.14406796326, Press = -0.553685307484883 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 -8405.6822 -8405.6822 -8489.0535 -8489.0535 322.65545 322.65545 23756.59 23756.59 401.14881 401.14881 76000 -8404.3654 -8404.3654 -8491.1897 -8491.1897 336.0191 336.0191 23773.59 23773.59 -1064.8171 -1064.8171 Loop time of 99.233 on 1 procs for 1000 steps with 2000 atoms Performance: 0.871 ns/day, 27.565 hours/ns, 10.077 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 | 98.734 | 98.734 | 98.734 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075537 | 0.075537 | 0.075537 | 0.0 | 0.08 Output | 0.00015632 | 0.00015632 | 0.00015632 | 0.0 | 0.00 Modify | 0.36649 | 0.36649 | 0.36649 | 0.0 | 0.37 Other | | 0.05696 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116878.0 ave 116878 max 116878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116878 Ave neighs/atom = 58.439000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.14390185976, Press = -0.255570858564049 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 -8404.3654 -8404.3654 -8491.1897 -8491.1897 336.0191 336.0191 23773.59 23773.59 -1064.8171 -1064.8171 77000 -8401.7733 -8401.7733 -8489.9626 -8489.9626 341.30185 341.30185 23765.063 23765.063 -264.47788 -264.47788 Loop time of 99.2115 on 1 procs for 1000 steps with 2000 atoms Performance: 0.871 ns/day, 27.559 hours/ns, 10.079 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 | 98.713 | 98.713 | 98.713 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07617 | 0.07617 | 0.07617 | 0.0 | 0.08 Output | 0.00015498 | 0.00015498 | 0.00015498 | 0.0 | 0.00 Modify | 0.36497 | 0.36497 | 0.36497 | 0.0 | 0.37 Other | | 0.05749 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2971.00 ave 2971 max 2971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116870.0 ave 116870 max 116870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116870 Ave neighs/atom = 58.435000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.144103191723, Press = 0.394607636941239 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 -8401.7733 -8401.7733 -8489.9626 -8489.9626 341.30185 341.30185 23765.063 23765.063 -264.47788 -264.47788 78000 -8402.2789 -8402.2789 -8490.8346 -8490.8346 342.71939 342.71939 23733.218 23733.218 1885.4291 1885.4291 Loop time of 98.5552 on 1 procs for 1000 steps with 2000 atoms Performance: 0.877 ns/day, 27.376 hours/ns, 10.147 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 | 97.26 | 97.26 | 97.26 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075688 | 0.075688 | 0.075688 | 0.0 | 0.08 Output | 0.00015479 | 0.00015479 | 0.00015479 | 0.0 | 0.00 Modify | 0.36027 | 0.36027 | 0.36027 | 0.0 | 0.37 Other | | 0.05715 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960.00 ave 2960 max 2960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116816.0 ave 116816 max 116816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116816 Ave neighs/atom = 58.408000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.019762162672, Press = 0.697522356185148 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 98.1501 on 1 procs for 1000 steps with 2000 atoms Performance: 0.880 ns/day, 27.264 hours/ns, 10.188 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 | 97.649 | 97.649 | 97.649 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075556 | 0.075556 | 0.075556 | 0.0 | 0.08 Output | 0.00015325 | 0.00015325 | 0.00015325 | 0.0 | 0.00 Modify | 0.36426 | 0.36426 | 0.36426 | 0.0 | 0.37 Other | | 0.0608 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959.00 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116798.0 ave 116798 max 116798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116798 Ave neighs/atom = 58.399000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.040334355183, Press = 0.625615229570982 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 98.3158 on 1 procs for 1000 steps with 2000 atoms Performance: 0.879 ns/day, 27.310 hours/ns, 10.171 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 | 97.818 | 97.818 | 97.818 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076644 | 0.076644 | 0.076644 | 0.0 | 0.08 Output | 0.00015768 | 0.00015768 | 0.00015768 | 0.0 | 0.00 Modify | 0.36349 | 0.36349 | 0.36349 | 0.0 | 0.37 Other | | 0.05707 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2970.00 ave 2970 max 2970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116786.0 ave 116786 max 116786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116786 Ave neighs/atom = 58.393000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.060296970269, Press = 0.534874917011826 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 97.5116 on 1 procs for 1000 steps with 2000 atoms Performance: 0.886 ns/day, 27.087 hours/ns, 10.255 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 | 97.022 | 97.022 | 97.022 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075159 | 0.075159 | 0.075159 | 0.0 | 0.08 Output | 0.00015964 | 0.00015964 | 0.00015964 | 0.0 | 0.00 Modify | 0.35744 | 0.35744 | 0.35744 | 0.0 | 0.37 Other | | 0.05719 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2964.00 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116772.0 ave 116772 max 116772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116772 Ave neighs/atom = 58.386000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.031446503536, Press = 0.750229910274339 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 98.3927 on 1 procs for 1000 steps with 2000 atoms Performance: 0.878 ns/day, 27.331 hours/ns, 10.163 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 | 97.893 | 97.893 | 97.893 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076672 | 0.076672 | 0.076672 | 0.0 | 0.08 Output | 0.00015257 | 0.00015257 | 0.00015257 | 0.0 | 0.00 Modify | 0.36543 | 0.36543 | 0.36543 | 0.0 | 0.37 Other | | 0.05756 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962.00 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116788.0 ave 116788 max 116788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116788 Ave neighs/atom = 58.394000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.015841545357, Press = 0.279944749928047 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 100.016 on 1 procs for 1000 steps with 2000 atoms Performance: 0.864 ns/day, 27.782 hours/ns, 9.998 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.509 | 99.509 | 99.509 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07699 | 0.07699 | 0.07699 | 0.0 | 0.08 Output | 0.00019151 | 0.00019151 | 0.00019151 | 0.0 | 0.00 Modify | 0.3718 | 0.3718 | 0.3718 | 0.0 | 0.37 Other | | 0.05803 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959.00 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116702.0 ave 116702 max 116702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116702 Ave neighs/atom = 58.351000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.993634083144, Press = 0.700541963894029 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 99.4158 on 1 procs for 1000 steps with 2000 atoms Performance: 0.869 ns/day, 27.616 hours/ns, 10.059 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 | 98.912 | 98.912 | 98.912 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076203 | 0.076203 | 0.076203 | 0.0 | 0.08 Output | 0.00015278 | 0.00015278 | 0.00015278 | 0.0 | 0.00 Modify | 0.36996 | 0.36996 | 0.36996 | 0.0 | 0.37 Other | | 0.05736 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116694.0 ave 116694 max 116694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116694 Ave neighs/atom = 58.347000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.982323259083, Press = 1.36538529669659 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 97.7781 on 1 procs for 1000 steps with 2000 atoms Performance: 0.884 ns/day, 27.161 hours/ns, 10.227 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 | 97.284 | 97.284 | 97.284 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074723 | 0.074723 | 0.074723 | 0.0 | 0.08 Output | 0.00015246 | 0.00015246 | 0.00015246 | 0.0 | 0.00 Modify | 0.36225 | 0.36225 | 0.36225 | 0.0 | 0.37 Other | | 0.05717 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947.00 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116796.0 ave 116796 max 116796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116796 Ave neighs/atom = 58.398000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.981399507369, Press = 1.54307253688163 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 99.6703 on 1 procs for 1000 steps with 2000 atoms Performance: 0.867 ns/day, 27.686 hours/ns, 10.033 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 | 99.168 | 99.168 | 99.168 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076874 | 0.076874 | 0.076874 | 0.0 | 0.08 Output | 0.00015681 | 0.00015681 | 0.00015681 | 0.0 | 0.00 Modify | 0.36762 | 0.36762 | 0.36762 | 0.0 | 0.37 Other | | 0.05769 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954.00 ave 2954 max 2954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116724.0 ave 116724 max 116724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116724 Ave neighs/atom = 58.362000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.974043945606, Press = 1.21739924333163 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 99.0075 on 1 procs for 1000 steps with 2000 atoms Performance: 0.873 ns/day, 27.502 hours/ns, 10.100 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 | 98.507 | 98.507 | 98.507 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075608 | 0.075608 | 0.075608 | 0.0 | 0.08 Output | 0.00015582 | 0.00015582 | 0.00015582 | 0.0 | 0.00 Modify | 0.36695 | 0.36695 | 0.36695 | 0.0 | 0.37 Other | | 0.05815 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954.00 ave 2954 max 2954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116832.0 ave 116832 max 116832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116832 Ave neighs/atom = 58.416000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.982022753768, Press = 1.10228426509201 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 99.5173 on 1 procs for 1000 steps with 2000 atoms Performance: 0.868 ns/day, 27.644 hours/ns, 10.048 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 | 99.013 | 99.013 | 99.013 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07648 | 0.07648 | 0.07648 | 0.0 | 0.08 Output | 0.00015391 | 0.00015391 | 0.00015391 | 0.0 | 0.00 Modify | 0.36999 | 0.36999 | 0.36999 | 0.0 | 0.37 Other | | 0.05783 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954.00 ave 2954 max 2954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116702.0 ave 116702 max 116702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116702 Ave neighs/atom = 58.351000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.961102313801, Press = 1.08717182048516 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 98.4806 on 1 procs for 1000 steps with 2000 atoms Performance: 0.877 ns/day, 27.356 hours/ns, 10.154 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 | 97.983 | 97.983 | 97.983 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075808 | 0.075808 | 0.075808 | 0.0 | 0.08 Output | 0.0001546 | 0.0001546 | 0.0001546 | 0.0 | 0.00 Modify | 0.36437 | 0.36437 | 0.36437 | 0.0 | 0.37 Other | | 0.05716 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963.00 ave 2963 max 2963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116814.0 ave 116814 max 116814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116814 Ave neighs/atom = 58.407000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.934653616073, Press = 0.546665750079693 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 99.0627 on 1 procs for 1000 steps with 2000 atoms Performance: 0.872 ns/day, 27.517 hours/ns, 10.095 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 | 98.563 | 98.563 | 98.563 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076262 | 0.076262 | 0.076262 | 0.0 | 0.08 Output | 0.00015493 | 0.00015493 | 0.00015493 | 0.0 | 0.00 Modify | 0.36605 | 0.36605 | 0.36605 | 0.0 | 0.37 Other | | 0.0568 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962.00 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116718.0 ave 116718 max 116718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116718 Ave neighs/atom = 58.359000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.936691256126, Press = 0.264292025241324 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 99.1369 on 1 procs for 1000 steps with 2000 atoms Performance: 0.872 ns/day, 27.538 hours/ns, 10.087 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 | 98.634 | 98.634 | 98.634 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076648 | 0.076648 | 0.076648 | 0.0 | 0.08 Output | 0.00015198 | 0.00015198 | 0.00015198 | 0.0 | 0.00 Modify | 0.3679 | 0.3679 | 0.3679 | 0.0 | 0.37 Other | | 0.05778 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2975.00 ave 2975 max 2975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116788.0 ave 116788 max 116788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116788 Ave neighs/atom = 58.394000 Neighbor list builds = 0 Dangerous builds = 0 23743.1191487794 LAMMPS calculation completed