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 = 3.0310889 3.0310889 3.0310889 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.310889 30.310889 30.310889) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.310889 30.310889 30.310889) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 27848.1295338222 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_868364924829_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 -10534.588 -10534.588 -10600 -10600 253.15 253.15 27848.13 27848.13 2508.8612 2508.8612 1000 -10464.485 -10464.485 -10534.767 -10534.767 271.99847 271.99847 27998.13 27998.13 656.02742 656.02742 Loop time of 77.4894 on 1 procs for 1000 steps with 2000 atoms Performance: 1.115 ns/day, 21.525 hours/ns, 12.905 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.061 | 77.061 | 77.061 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057053 | 0.057053 | 0.057053 | 0.0 | 0.07 Output | 0.00052753 | 0.00052753 | 0.00052753 | 0.0 | 0.00 Modify | 0.32407 | 0.32407 | 0.32407 | 0.0 | 0.42 Other | | 0.04635 | | | 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 -10464.485 -10464.485 -10534.767 -10534.767 271.99847 271.99847 27998.13 27998.13 656.02742 656.02742 2000 -10466.629 -10466.629 -10535.155 -10535.155 265.20295 265.20295 28035.149 28035.149 -1285.3311 -1285.3311 Loop time of 84.5402 on 1 procs for 1000 steps with 2000 atoms Performance: 1.022 ns/day, 23.483 hours/ns, 11.829 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 | 84.106 | 84.106 | 84.106 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057888 | 0.057888 | 0.057888 | 0.0 | 0.07 Output | 0.00022601 | 0.00022601 | 0.00022601 | 0.0 | 0.00 Modify | 0.33092 | 0.33092 | 0.33092 | 0.0 | 0.39 Other | | 0.04564 | | | 0.05 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: 115988.0 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994000 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 -10466.629 -10466.629 -10535.155 -10535.155 265.20295 265.20295 28035.149 28035.149 -1285.3311 -1285.3311 3000 -10466.807 -10466.807 -10531.055 -10531.055 248.64488 248.64488 28037.927 28037.927 -1089.4202 -1089.4202 Loop time of 85.4467 on 1 procs for 1000 steps with 2000 atoms Performance: 1.011 ns/day, 23.735 hours/ns, 11.703 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 | 85.007 | 85.007 | 85.007 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057999 | 0.057999 | 0.057999 | 0.0 | 0.07 Output | 0.00022935 | 0.00022935 | 0.00022935 | 0.0 | 0.00 Modify | 0.33533 | 0.33533 | 0.33533 | 0.0 | 0.39 Other | | 0.04569 | | | 0.05 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: 115994.0 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997000 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 -10466.807 -10466.807 -10531.055 -10531.055 248.64488 248.64488 28037.927 28037.927 -1089.4202 -1089.4202 4000 -10465.486 -10465.486 -10531.365 -10531.365 254.95615 254.95615 28025.196 28025.196 -642.10079 -642.10079 Loop time of 85.9714 on 1 procs for 1000 steps with 2000 atoms Performance: 1.005 ns/day, 23.881 hours/ns, 11.632 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 | 85.527 | 85.527 | 85.527 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058795 | 0.058795 | 0.058795 | 0.0 | 0.07 Output | 0.00024095 | 0.00024095 | 0.00024095 | 0.0 | 0.00 Modify | 0.33835 | 0.33835 | 0.33835 | 0.0 | 0.39 Other | | 0.04657 | | | 0.05 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: 115990.0 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995000 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 -10465.486 -10465.486 -10531.365 -10531.365 254.95615 254.95615 28025.196 28025.196 -642.10079 -642.10079 5000 -10466.731 -10466.731 -10529.024 -10529.024 241.07896 241.07896 27990.078 27990.078 1438.661 1438.661 Loop time of 85.8027 on 1 procs for 1000 steps with 2000 atoms Performance: 1.007 ns/day, 23.834 hours/ns, 11.655 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 | 85.36 | 85.36 | 85.36 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058236 | 0.058236 | 0.058236 | 0.0 | 0.07 Output | 0.00016662 | 0.00016662 | 0.00016662 | 0.0 | 0.00 Modify | 0.33803 | 0.33803 | 0.33803 | 0.0 | 0.39 Other | | 0.04592 | | | 0.05 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: 115992.0 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.767012194668, Press = 91.4497495489971 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 -10466.731 -10466.731 -10529.024 -10529.024 241.07896 241.07896 27990.078 27990.078 1438.661 1438.661 6000 -10464.993 -10464.993 -10531.167 -10531.167 256.0992 256.0992 27984.47 27984.47 1514.2188 1514.2188 Loop time of 83.4257 on 1 procs for 1000 steps with 2000 atoms Performance: 1.036 ns/day, 23.174 hours/ns, 11.987 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 | 82.985 | 82.985 | 82.985 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057253 | 0.057253 | 0.057253 | 0.0 | 0.07 Output | 0.00017999 | 0.00017999 | 0.00017999 | 0.0 | 0.00 Modify | 0.33905 | 0.33905 | 0.33905 | 0.0 | 0.41 Other | | 0.04424 | | | 0.05 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: 115990.0 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.904180048875, Press = -27.4610485808404 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 -10464.993 -10464.993 -10531.167 -10531.167 256.0992 256.0992 27984.47 27984.47 1514.2188 1514.2188 7000 -10466.972 -10466.972 -10531.817 -10531.817 250.9576 250.9576 28015.228 28015.228 -220.47439 -220.47439 Loop time of 86.8388 on 1 procs for 1000 steps with 2000 atoms Performance: 0.995 ns/day, 24.122 hours/ns, 11.516 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 | 86.381 | 86.381 | 86.381 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058346 | 0.058346 | 0.058346 | 0.0 | 0.07 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.00 Modify | 0.35297 | 0.35297 | 0.35297 | 0.0 | 0.41 Other | | 0.04581 | | | 0.05 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: 115996.0 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.804377903417, Press = -38.0312452374878 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 -10466.972 -10466.972 -10531.817 -10531.817 250.9576 250.9576 28015.228 28015.228 -220.47439 -220.47439 8000 -10464.318 -10464.318 -10532.657 -10532.657 264.48105 264.48105 28074.663 28074.663 -3268.5175 -3268.5175 Loop time of 87.082 on 1 procs for 1000 steps with 2000 atoms Performance: 0.992 ns/day, 24.189 hours/ns, 11.483 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 | 86.627 | 86.627 | 86.627 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057921 | 0.057921 | 0.057921 | 0.0 | 0.07 Output | 0.00012059 | 0.00012059 | 0.00012059 | 0.0 | 0.00 Modify | 0.35173 | 0.35173 | 0.35173 | 0.0 | 0.40 Other | | 0.0456 | | | 0.05 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: 115996.0 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.127880004343, Press = -14.8757609940298 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 -10464.318 -10464.318 -10532.657 -10532.657 264.48105 264.48105 28074.663 28074.663 -3268.5175 -3268.5175 9000 -10470.126 -10470.126 -10534.819 -10534.819 250.3695 250.3695 28031.99 28031.99 -1304.3511 -1304.3511 Loop time of 87.205 on 1 procs for 1000 steps with 2000 atoms Performance: 0.991 ns/day, 24.224 hours/ns, 11.467 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 | 86.749 | 86.749 | 86.749 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058073 | 0.058073 | 0.058073 | 0.0 | 0.07 Output | 0.00018029 | 0.00018029 | 0.00018029 | 0.0 | 0.00 Modify | 0.35271 | 0.35271 | 0.35271 | 0.0 | 0.40 Other | | 0.04529 | | | 0.05 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: 115990.0 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.381892377308, Press = 1.2136661463235 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 -10470.126 -10470.126 -10534.819 -10534.819 250.3695 250.3695 28031.99 28031.99 -1304.3511 -1304.3511 10000 -10465.646 -10465.646 -10530.779 -10530.779 252.07111 252.07111 28014.18 28014.18 146.03448 146.03448 Loop time of 78.8701 on 1 procs for 1000 steps with 2000 atoms Performance: 1.095 ns/day, 21.908 hours/ns, 12.679 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 | 78.452 | 78.452 | 78.452 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052903 | 0.052903 | 0.052903 | 0.0 | 0.07 Output | 0.00019628 | 0.00019628 | 0.00019628 | 0.0 | 0.00 Modify | 0.32197 | 0.32197 | 0.32197 | 0.0 | 0.41 Other | | 0.04313 | | | 0.05 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: 115992.0 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.026288495289, Press = 4.06231581433735 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 -10465.646 -10465.646 -10530.779 -10530.779 252.07111 252.07111 28014.18 28014.18 146.03448 146.03448 11000 -10468.84 -10468.84 -10532.346 -10532.346 245.77498 245.77498 27990.413 27990.413 1086.2613 1086.2613 Loop time of 57.4183 on 1 procs for 1000 steps with 2000 atoms Performance: 1.505 ns/day, 15.950 hours/ns, 17.416 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 | 57.104 | 57.104 | 57.104 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04013 | 0.04013 | 0.04013 | 0.0 | 0.07 Output | 0.00012897 | 0.00012897 | 0.00012897 | 0.0 | 0.00 Modify | 0.30304 | 0.30304 | 0.30304 | 0.0 | 0.39 Other | | 0.03889 | | | 0.05 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: 115976.0 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.634748512166, Press = -10.4785980277251 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 -10444.965 -10444.965 -10522.43 -10522.43 299.79653 299.79653 28088.758 28088.758 -2685.1504 -2685.1504 12000 -10441.982 -10441.982 -10520.562 -10520.562 304.10974 304.10974 27987.443 27987.443 2937.9691 2937.9691 Loop time of 77.3654 on 1 procs for 1000 steps with 2000 atoms Performance: 1.117 ns/day, 21.490 hours/ns, 12.926 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.972 | 76.972 | 76.972 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052127 | 0.052127 | 0.052127 | 0.0 | 0.07 Output | 0.00014736 | 0.00014736 | 0.00014736 | 0.0 | 0.00 Modify | 0.30186 | 0.30186 | 0.30186 | 0.0 | 0.39 Other | | 0.0389 | | | 0.05 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: 115976.0 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.636903211219, Press = 2.04924704253579 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 -10441.982 -10441.982 -10520.562 -10520.562 304.10974 304.10974 27987.443 27987.443 2937.9691 2937.9691 13000 -10446.568 -10446.568 -10520.527 -10520.527 286.22865 286.22865 28048.463 28048.463 -303.73171 -303.73171 Loop time of 77.3609 on 1 procs for 1000 steps with 2000 atoms Performance: 1.117 ns/day, 21.489 hours/ns, 12.926 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.967 | 76.967 | 76.967 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052383 | 0.052383 | 0.052383 | 0.0 | 0.07 Output | 0.00015087 | 0.00015087 | 0.00015087 | 0.0 | 0.00 Modify | 0.30186 | 0.30186 | 0.30186 | 0.0 | 0.39 Other | | 0.03907 | | | 0.05 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: 115982.0 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.740562659411, Press = 7.76229659534185 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 -10446.568 -10446.568 -10520.527 -10520.527 286.22865 286.22865 28048.463 28048.463 -303.73171 -303.73171 14000 -10443.418 -10443.418 -10521.413 -10521.413 301.85173 301.85173 28061.655 28061.655 -998.31644 -998.31644 Loop time of 77.3732 on 1 procs for 1000 steps with 2000 atoms Performance: 1.117 ns/day, 21.493 hours/ns, 12.924 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 | 76.981 | 76.981 | 76.981 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05211 | 0.05211 | 0.05211 | 0.0 | 0.07 Output | 9.9139e-05 | 9.9139e-05 | 9.9139e-05 | 0.0 | 0.00 Modify | 0.30129 | 0.30129 | 0.30129 | 0.0 | 0.39 Other | | 0.03883 | | | 0.05 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: 115984.0 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.00845472209, Press = 0.686111154195141 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 -10443.418 -10443.418 -10521.413 -10521.413 301.85173 301.85173 28061.655 28061.655 -998.31644 -998.31644 15000 -10446.691 -10446.691 -10521.744 -10521.744 290.46198 290.46198 28013.605 28013.605 1392.8497 1392.8497 Loop time of 77.4647 on 1 procs for 1000 steps with 2000 atoms Performance: 1.115 ns/day, 21.518 hours/ns, 12.909 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 | 77.072 | 77.072 | 77.072 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052088 | 0.052088 | 0.052088 | 0.0 | 0.07 Output | 0.00016979 | 0.00016979 | 0.00016979 | 0.0 | 0.00 Modify | 0.30162 | 0.30162 | 0.30162 | 0.0 | 0.39 Other | | 0.0388 | | | 0.05 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: 115972.0 ave 115972 max 115972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115972 Ave neighs/atom = 57.986000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.182029373516, Press = 2.47212160492062 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 -10446.691 -10446.691 -10521.744 -10521.744 290.46198 290.46198 28013.605 28013.605 1392.8497 1392.8497 16000 -10442.112 -10442.112 -10520.706 -10520.706 304.16848 304.16848 28059.381 28059.381 -802.31309 -802.31309 Loop time of 77.2448 on 1 procs for 1000 steps with 2000 atoms Performance: 1.119 ns/day, 21.457 hours/ns, 12.946 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 | 76.852 | 76.852 | 76.852 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052028 | 0.052028 | 0.052028 | 0.0 | 0.07 Output | 0.00015995 | 0.00015995 | 0.00015995 | 0.0 | 0.00 Modify | 0.30184 | 0.30184 | 0.30184 | 0.0 | 0.39 Other | | 0.03895 | | | 0.05 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: 115976.0 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.333869249123, Press = 7.98397566144144 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 -10442.112 -10442.112 -10520.706 -10520.706 304.16848 304.16848 28059.381 28059.381 -802.31309 -802.31309 17000 -10445.753 -10445.753 -10521.047 -10521.047 291.39732 291.39732 28085.296 28085.296 -2520.0441 -2520.0441 Loop time of 77.2387 on 1 procs for 1000 steps with 2000 atoms Performance: 1.119 ns/day, 21.455 hours/ns, 12.947 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.846 | 76.846 | 76.846 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052234 | 0.052234 | 0.052234 | 0.0 | 0.07 Output | 0.00010433 | 0.00010433 | 0.00010433 | 0.0 | 0.00 Modify | 0.30196 | 0.30196 | 0.30196 | 0.0 | 0.39 Other | | 0.03885 | | | 0.05 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: 115976.0 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.38748440897, Press = -3.09088591802411 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 -10445.753 -10445.753 -10521.047 -10521.047 291.39732 291.39732 28085.296 28085.296 -2520.0441 -2520.0441 18000 -10443.579 -10443.579 -10518.666 -10518.666 290.59349 290.59349 27996.029 27996.029 2508.3495 2508.3495 Loop time of 77.5481 on 1 procs for 1000 steps with 2000 atoms Performance: 1.114 ns/day, 21.541 hours/ns, 12.895 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 | 77.155 | 77.155 | 77.155 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05222 | 0.05222 | 0.05222 | 0.0 | 0.07 Output | 0.0001607 | 0.0001607 | 0.0001607 | 0.0 | 0.00 Modify | 0.30158 | 0.30158 | 0.30158 | 0.0 | 0.39 Other | | 0.03912 | | | 0.05 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: 115980.0 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.255719866135, Press = 1.00805663737494 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10443.579 -10443.579 -10518.666 -10518.666 290.59349 290.59349 27996.029 27996.029 2508.3495 2508.3495 19000 -10446.563 -10446.563 -10521.544 -10521.544 290.18469 290.18469 28045.223 28045.223 -368.80924 -368.80924 Loop time of 77.526 on 1 procs for 1000 steps with 2000 atoms Performance: 1.114 ns/day, 21.535 hours/ns, 12.899 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 | 77.133 | 77.133 | 77.133 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052044 | 0.052044 | 0.052044 | 0.0 | 0.07 Output | 9.7683e-05 | 9.7683e-05 | 9.7683e-05 | 0.0 | 0.00 Modify | 0.30203 | 0.30203 | 0.30203 | 0.0 | 0.39 Other | | 0.03895 | | | 0.05 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: 115980.0 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.1002164009, Press = 5.91334231146402 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 -10446.563 -10446.563 -10521.544 -10521.544 290.18469 290.18469 28045.223 28045.223 -368.80924 -368.80924 20000 -10444.015 -10444.015 -10520.206 -10520.206 294.86656 294.86656 28072.303 28072.303 -1738.8549 -1738.8549 Loop time of 77.3074 on 1 procs for 1000 steps with 2000 atoms Performance: 1.118 ns/day, 21.474 hours/ns, 12.935 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.915 | 76.915 | 76.915 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051942 | 0.051942 | 0.051942 | 0.0 | 0.07 Output | 0.00014786 | 0.00014786 | 0.00014786 | 0.0 | 0.00 Modify | 0.30169 | 0.30169 | 0.30169 | 0.0 | 0.39 Other | | 0.03902 | | | 0.05 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: 115986.0 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.070844220163, Press = 0.37824699743457 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 -10444.015 -10444.015 -10520.206 -10520.206 294.86656 294.86656 28072.303 28072.303 -1738.8549 -1738.8549 21000 -10446.557 -10446.557 -10520.039 -10520.039 284.38125 284.38125 28008.709 28008.709 1663.1192 1663.1192 Loop time of 77.1978 on 1 procs for 1000 steps with 2000 atoms Performance: 1.119 ns/day, 21.444 hours/ns, 12.954 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 | 76.804 | 76.804 | 76.804 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052203 | 0.052203 | 0.052203 | 0.0 | 0.07 Output | 0.00015242 | 0.00015242 | 0.00015242 | 0.0 | 0.00 Modify | 0.30199 | 0.30199 | 0.30199 | 0.0 | 0.39 Other | | 0.03963 | | | 0.05 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: 115978.0 ave 115978 max 115978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115978 Ave neighs/atom = 57.989000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.915293490525, Press = 1.15023638833917 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 -10446.557 -10446.557 -10520.039 -10520.039 284.38125 284.38125 28008.709 28008.709 1663.1192 1663.1192 22000 -10445.419 -10445.419 -10521.337 -10521.337 293.80953 293.80953 28051.229 28051.229 -679.71061 -679.71061 Loop time of 77.385 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.496 hours/ns, 12.922 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 | 76.992 | 76.992 | 76.992 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052044 | 0.052044 | 0.052044 | 0.0 | 0.07 Output | 9.8168e-05 | 9.8168e-05 | 9.8168e-05 | 0.0 | 0.00 Modify | 0.30215 | 0.30215 | 0.30215 | 0.0 | 0.39 Other | | 0.03899 | | | 0.05 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: 115972.0 ave 115972 max 115972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115972 Ave neighs/atom = 57.986000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.870059914988, Press = 4.96006545864049 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 -10445.419 -10445.419 -10521.337 -10521.337 293.80953 293.80953 28051.229 28051.229 -679.71061 -679.71061 23000 -10444.215 -10444.215 -10519.48 -10519.48 291.28167 291.28167 28092.57 28092.57 -2747.8748 -2747.8748 Loop time of 77.406 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.502 hours/ns, 12.919 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 | 77.013 | 77.013 | 77.013 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0523 | 0.0523 | 0.0523 | 0.0 | 0.07 Output | 0.00014619 | 0.00014619 | 0.00014619 | 0.0 | 0.00 Modify | 0.30178 | 0.30178 | 0.30178 | 0.0 | 0.39 Other | | 0.03902 | | | 0.05 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: 115978.0 ave 115978 max 115978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115978 Ave neighs/atom = 57.989000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.855566539757, Press = -2.52808988065257 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 -10444.215 -10444.215 -10519.48 -10519.48 291.28167 291.28167 28092.57 28092.57 -2747.8748 -2747.8748 24000 -10448.807 -10448.807 -10522.522 -10522.522 285.28687 285.28687 27993.269 27993.269 2325.3093 2325.3093 Loop time of 77.3241 on 1 procs for 1000 steps with 2000 atoms Performance: 1.117 ns/day, 21.479 hours/ns, 12.933 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 | 76.931 | 76.931 | 76.931 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052276 | 0.052276 | 0.052276 | 0.0 | 0.07 Output | 0.00015353 | 0.00015353 | 0.00015353 | 0.0 | 0.00 Modify | 0.30163 | 0.30163 | 0.30163 | 0.0 | 0.39 Other | | 0.03893 | | | 0.05 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: 115970.0 ave 115970 max 115970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115970 Ave neighs/atom = 57.985000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.801219516151, Press = 1.35004211192202 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 -10448.807 -10448.807 -10522.522 -10522.522 285.28687 285.28687 27993.269 27993.269 2325.3093 2325.3093 25000 -10444.873 -10444.873 -10521.712 -10521.712 297.37287 297.37287 28047.772 28047.772 -548.16338 -548.16338 Loop time of 57.6192 on 1 procs for 1000 steps with 2000 atoms Performance: 1.499 ns/day, 16.005 hours/ns, 17.355 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 | 57.301 | 57.301 | 57.301 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039603 | 0.039603 | 0.039603 | 0.0 | 0.07 Output | 0.00011852 | 0.00011852 | 0.00011852 | 0.0 | 0.00 Modify | 0.24142 | 0.24142 | 0.24142 | 0.0 | 0.42 Other | | 0.03691 | | | 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: 115982.0 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.742818387826, Press = 3.58034743252121 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 -10444.873 -10444.873 -10521.712 -10521.712 297.37287 297.37287 28047.772 28047.772 -548.16338 -548.16338 26000 -10446.441 -10446.441 -10521.139 -10521.139 289.08935 289.08935 28058.8 28058.8 -1113.3891 -1113.3891 Loop time of 57.131 on 1 procs for 1000 steps with 2000 atoms Performance: 1.512 ns/day, 15.870 hours/ns, 17.504 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 | 56.815 | 56.815 | 56.815 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039297 | 0.039297 | 0.039297 | 0.0 | 0.07 Output | 0.00033302 | 0.00033302 | 0.00033302 | 0.0 | 0.00 Modify | 0.23986 | 0.23986 | 0.23986 | 0.0 | 0.42 Other | | 0.03614 | | | 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: 115990.0 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.847955784021, Press = 0.119142916815577 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 -10446.441 -10446.441 -10521.139 -10521.139 289.08935 289.08935 28058.8 28058.8 -1113.3891 -1113.3891 27000 -10443.269 -10443.269 -10520.556 -10520.556 299.10592 299.10592 28007.393 28007.393 1819.0263 1819.0263 Loop time of 59.6091 on 1 procs for 1000 steps with 2000 atoms Performance: 1.449 ns/day, 16.558 hours/ns, 16.776 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 | 59.279 | 59.279 | 59.279 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040675 | 0.040675 | 0.040675 | 0.0 | 0.07 Output | 0.00010164 | 0.00010164 | 0.00010164 | 0.0 | 0.00 Modify | 0.25117 | 0.25117 | 0.25117 | 0.0 | 0.42 Other | | 0.03809 | | | 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: 115986.0 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.815840953337, Press = 1.13225082663181 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 -10443.269 -10443.269 -10520.556 -10520.556 299.10592 299.10592 28007.393 28007.393 1819.0263 1819.0263 28000 -10446.344 -10446.344 -10522.025 -10522.025 292.89505 292.89505 28060.234 28060.234 -1295.3952 -1295.3952 Loop time of 55.9918 on 1 procs for 1000 steps with 2000 atoms Performance: 1.543 ns/day, 15.553 hours/ns, 17.860 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 | 55.685 | 55.685 | 55.685 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038561 | 0.038561 | 0.038561 | 0.0 | 0.07 Output | 0.00014874 | 0.00014874 | 0.00014874 | 0.0 | 0.00 Modify | 0.23314 | 0.23314 | 0.23314 | 0.0 | 0.42 Other | | 0.03505 | | | 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: 115974.0 ave 115974 max 115974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115974 Ave neighs/atom = 57.987000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.745980624366, Press = 5.47143851019867 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 -10446.344 -10446.344 -10522.025 -10522.025 292.89505 292.89505 28060.234 28060.234 -1295.3952 -1295.3952 29000 -10444.154 -10444.154 -10521.366 -10521.366 298.81869 298.81869 28092.641 28092.641 -2961.8738 -2961.8738 Loop time of 69.4518 on 1 procs for 1000 steps with 2000 atoms Performance: 1.244 ns/day, 19.292 hours/ns, 14.398 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 | 69.087 | 69.087 | 69.087 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04776 | 0.04776 | 0.04776 | 0.0 | 0.07 Output | 0.00015698 | 0.00015698 | 0.00015698 | 0.0 | 0.00 Modify | 0.27819 | 0.27819 | 0.27819 | 0.0 | 0.40 Other | | 0.03871 | | | 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: 115980.0 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.778842982058, Press = -1.56518292159915 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 -10444.154 -10444.154 -10521.366 -10521.366 298.81869 298.81869 28092.641 28092.641 -2961.8738 -2961.8738 30000 -10448.062 -10448.062 -10522.824 -10522.824 289.33538 289.33538 27997.45 27997.45 2006.1924 2006.1924 Loop time of 77.3773 on 1 procs for 1000 steps with 2000 atoms Performance: 1.117 ns/day, 21.494 hours/ns, 12.924 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 | 76.986 | 76.986 | 76.986 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052384 | 0.052384 | 0.052384 | 0.0 | 0.07 Output | 0.00016723 | 0.00016723 | 0.00016723 | 0.0 | 0.00 Modify | 0.29981 | 0.29981 | 0.29981 | 0.0 | 0.39 Other | | 0.03912 | | | 0.05 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: 115980.0 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.676415882904, Press = 1.48586176041155 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 -10448.062 -10448.062 -10522.824 -10522.824 289.33538 289.33538 27997.45 27997.45 2006.1924 2006.1924 31000 -10444.204 -10444.204 -10523.119 -10523.119 305.40767 305.40767 28048.683 28048.683 -542.26399 -542.26399 Loop time of 77.0165 on 1 procs for 1000 steps with 2000 atoms Performance: 1.122 ns/day, 21.393 hours/ns, 12.984 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 | 76.625 | 76.625 | 76.625 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052101 | 0.052101 | 0.052101 | 0.0 | 0.07 Output | 0.00015749 | 0.00015749 | 0.00015749 | 0.0 | 0.00 Modify | 0.30001 | 0.30001 | 0.30001 | 0.0 | 0.39 Other | | 0.03893 | | | 0.05 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: 115982.0 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.683931441625, Press = 3.04139585415665 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 -10444.204 -10444.204 -10523.119 -10523.119 305.40767 305.40767 28048.683 28048.683 -542.26399 -542.26399 32000 -10442.363 -10442.363 -10518.111 -10518.111 293.15484 293.15484 28068.469 28068.469 -1269.4815 -1269.4815 Loop time of 74.5701 on 1 procs for 1000 steps with 2000 atoms Performance: 1.159 ns/day, 20.714 hours/ns, 13.410 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 | 74.189 | 74.189 | 74.189 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050705 | 0.050705 | 0.050705 | 0.0 | 0.07 Output | 0.00016744 | 0.00016744 | 0.00016744 | 0.0 | 0.00 Modify | 0.29183 | 0.29183 | 0.29183 | 0.0 | 0.39 Other | | 0.03888 | | | 0.05 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: 115984.0 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.653363093456, Press = 0.389376464467867 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 -10442.363 -10442.363 -10518.111 -10518.111 293.15484 293.15484 28068.469 28068.469 -1269.4815 -1269.4815 33000 -10443.8 -10443.8 -10521.85 -10521.85 302.06341 302.06341 28016.067 28016.067 1199.8154 1199.8154 Loop time of 73.2697 on 1 procs for 1000 steps with 2000 atoms Performance: 1.179 ns/day, 20.353 hours/ns, 13.648 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 | 72.891 | 72.891 | 72.891 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04996 | 0.04996 | 0.04996 | 0.0 | 0.07 Output | 0.00035144 | 0.00035144 | 0.00035144 | 0.0 | 0.00 Modify | 0.28906 | 0.28906 | 0.28906 | 0.0 | 0.39 Other | | 0.03882 | | | 0.05 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: 115986.0 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.616678268202, Press = 1.03737534754319 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 -10443.8 -10443.8 -10521.85 -10521.85 302.06341 302.06341 28016.067 28016.067 1199.8154 1199.8154 34000 -10444.29 -10444.29 -10520.108 -10520.108 293.42257 293.42257 28041.523 28041.523 -28.753778 -28.753778 Loop time of 77.3871 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.496 hours/ns, 12.922 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 | 76.996 | 76.996 | 76.996 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052271 | 0.052271 | 0.052271 | 0.0 | 0.07 Output | 0.00014915 | 0.00014915 | 0.00014915 | 0.0 | 0.00 Modify | 0.30005 | 0.30005 | 0.30005 | 0.0 | 0.39 Other | | 0.03909 | | | 0.05 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: 115984.0 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.573642832876, Press = 3.00704235100327 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 -10444.29 -10444.29 -10520.108 -10520.108 293.42257 293.42257 28041.523 28041.523 -28.753778 -28.753778 35000 -10447.182 -10447.182 -10519.897 -10519.897 281.41458 281.41458 28079.694 28079.694 -2204.0387 -2204.0387 Loop time of 77.3858 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.496 hours/ns, 12.922 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 | 76.996 | 76.996 | 76.996 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051835 | 0.051835 | 0.051835 | 0.0 | 0.07 Output | 0.00015303 | 0.00015303 | 0.00015303 | 0.0 | 0.00 Modify | 0.29888 | 0.29888 | 0.29888 | 0.0 | 0.39 Other | | 0.03874 | | | 0.05 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: 115972.0 ave 115972 max 115972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115972 Ave neighs/atom = 57.986000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.57316389532, Press = -0.158697386216487 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 -10447.182 -10447.182 -10519.897 -10519.897 281.41458 281.41458 28079.694 28079.694 -2204.0387 -2204.0387 36000 -10442.845 -10442.845 -10519.048 -10519.048 294.91407 294.91407 27983.524 27983.524 3284.6451 3284.6451 Loop time of 77.3835 on 1 procs for 1000 steps with 2000 atoms Performance: 1.117 ns/day, 21.495 hours/ns, 12.923 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 | 76.993 | 76.993 | 76.993 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052163 | 0.052163 | 0.052163 | 0.0 | 0.07 Output | 0.00016771 | 0.00016771 | 0.00016771 | 0.0 | 0.00 Modify | 0.29914 | 0.29914 | 0.29914 | 0.0 | 0.39 Other | | 0.03894 | | | 0.05 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: 115980.0 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.554800639207, Press = 0.235875013945884 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 -10442.845 -10442.845 -10519.048 -10519.048 294.91407 294.91407 27983.524 27983.524 3284.6451 3284.6451 37000 -10443.307 -10443.307 -10519.476 -10519.476 294.78245 294.78245 28041.93 28041.93 150.27306 150.27306 Loop time of 77.3305 on 1 procs for 1000 steps with 2000 atoms Performance: 1.117 ns/day, 21.481 hours/ns, 12.932 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 | 76.94 | 76.94 | 76.94 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052449 | 0.052449 | 0.052449 | 0.0 | 0.07 Output | 0.00016537 | 0.00016537 | 0.00016537 | 0.0 | 0.00 Modify | 0.29891 | 0.29891 | 0.29891 | 0.0 | 0.39 Other | | 0.03865 | | | 0.05 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: 115982.0 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.568897504132, Press = 2.92356358986349 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 -10443.307 -10443.307 -10519.476 -10519.476 294.78245 294.78245 28041.93 28041.93 150.27306 150.27306 38000 -10443.855 -10443.855 -10519.886 -10519.886 294.24981 294.24981 28060.111 28060.111 -1070.9201 -1070.9201 Loop time of 77.3286 on 1 procs for 1000 steps with 2000 atoms Performance: 1.117 ns/day, 21.480 hours/ns, 12.932 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 | 76.939 | 76.939 | 76.939 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052179 | 0.052179 | 0.052179 | 0.0 | 0.07 Output | 0.00010333 | 0.00010333 | 0.00010333 | 0.0 | 0.00 Modify | 0.29867 | 0.29867 | 0.29867 | 0.0 | 0.39 Other | | 0.03856 | | | 0.05 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: 115976.0 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.695871400551, Press = 0.737110351996709 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 -10443.855 -10443.855 -10519.886 -10519.886 294.24981 294.24981 28060.111 28060.111 -1070.9201 -1070.9201 39000 -10443.842 -10443.842 -10519.17 -10519.17 291.52691 291.52691 28018.385 28018.385 1342.3177 1342.3177 Loop time of 77.1705 on 1 procs for 1000 steps with 2000 atoms Performance: 1.120 ns/day, 21.436 hours/ns, 12.958 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 | 76.778 | 76.778 | 76.778 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052234 | 0.052234 | 0.052234 | 0.0 | 0.07 Output | 0.00015751 | 0.00015751 | 0.00015751 | 0.0 | 0.00 Modify | 0.3007 | 0.3007 | 0.3007 | 0.0 | 0.39 Other | | 0.03909 | | | 0.05 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: 115988.0 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.740805561779, Press = 1.20412190695115 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 -10443.842 -10443.842 -10519.17 -10519.17 291.52691 291.52691 28018.385 28018.385 1342.3177 1342.3177 40000 -10446.263 -10446.263 -10520.988 -10520.988 289.19554 289.19554 28047.494 28047.494 -552.37785 -552.37785 Loop time of 77.5027 on 1 procs for 1000 steps with 2000 atoms Performance: 1.115 ns/day, 21.529 hours/ns, 12.903 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 | 77.112 | 77.112 | 77.112 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052457 | 0.052457 | 0.052457 | 0.0 | 0.07 Output | 0.00015431 | 0.00015431 | 0.00015431 | 0.0 | 0.00 Modify | 0.29885 | 0.29885 | 0.29885 | 0.0 | 0.39 Other | | 0.03872 | | | 0.05 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: 115984.0 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.798855662196, Press = 2.24987629145968 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 -10446.263 -10446.263 -10520.988 -10520.988 289.19554 289.19554 28047.494 28047.494 -552.37785 -552.37785 41000 -10444.507 -10444.507 -10519.653 -10519.653 290.82262 290.82262 28089.993 28089.993 -2650.6501 -2650.6501 Loop time of 69.7193 on 1 procs for 1000 steps with 2000 atoms Performance: 1.239 ns/day, 19.366 hours/ns, 14.343 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 | 69.365 | 69.365 | 69.365 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047414 | 0.047414 | 0.047414 | 0.0 | 0.07 Output | 0.0001762 | 0.0001762 | 0.0001762 | 0.0 | 0.00 Modify | 0.2713 | 0.2713 | 0.2713 | 0.0 | 0.39 Other | | 0.03592 | | | 0.05 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: 115988.0 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.807603097609, Press = -1.21551707897178 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 -10444.507 -10444.507 -10519.653 -10519.653 290.82262 290.82262 28089.993 28089.993 -2650.6501 -2650.6501 42000 -10449.208 -10449.208 -10522.8 -10522.8 284.80879 284.80879 27973.776 27973.776 3307.8433 3307.8433 Loop time of 64.7109 on 1 procs for 1000 steps with 2000 atoms Performance: 1.335 ns/day, 17.975 hours/ns, 15.453 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 | 64.382 | 64.382 | 64.382 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043685 | 0.043685 | 0.043685 | 0.0 | 0.07 Output | 0.00013923 | 0.00013923 | 0.00013923 | 0.0 | 0.00 Modify | 0.25104 | 0.25104 | 0.25104 | 0.0 | 0.39 Other | | 0.0336 | | | 0.05 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: 115974.0 ave 115974 max 115974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115974 Ave neighs/atom = 57.987000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.757136779646, Press = 0.955023645354391 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 -10449.208 -10449.208 -10522.8 -10522.8 284.80879 284.80879 27973.776 27973.776 3307.8433 3307.8433 43000 -10443.812 -10443.812 -10518.13 -10518.13 287.61953 287.61953 28046.779 28046.779 -136.6152 -136.6152 Loop time of 54.9278 on 1 procs for 1000 steps with 2000 atoms Performance: 1.573 ns/day, 15.258 hours/ns, 18.206 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 | 54.643 | 54.643 | 54.643 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037053 | 0.037053 | 0.037053 | 0.0 | 0.07 Output | 0.00014681 | 0.00014681 | 0.00014681 | 0.0 | 0.00 Modify | 0.21695 | 0.21695 | 0.21695 | 0.0 | 0.39 Other | | 0.0306 | | | 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: 115988.0 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.759106233341, Press = 2.26935512287721 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 -10443.812 -10443.812 -10518.13 -10518.13 287.61953 287.61953 28046.779 28046.779 -136.6152 -136.6152 44000 -10445.896 -10445.896 -10520.743 -10520.743 289.66714 289.66714 28062.962 28062.962 -1378.1578 -1378.1578 Loop time of 65.269 on 1 procs for 1000 steps with 2000 atoms Performance: 1.324 ns/day, 18.130 hours/ns, 15.321 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 | 64.936 | 64.936 | 64.936 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043723 | 0.043723 | 0.043723 | 0.0 | 0.07 Output | 0.0001356 | 0.0001356 | 0.0001356 | 0.0 | 0.00 Modify | 0.25436 | 0.25436 | 0.25436 | 0.0 | 0.39 Other | | 0.03442 | | | 0.05 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: 115982.0 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.792148733228, Press = 0.478388293431709 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10445.896 -10445.896 -10520.743 -10520.743 289.66714 289.66714 28062.962 28062.962 -1378.1578 -1378.1578 45000 -10445.678 -10445.678 -10521.094 -10521.094 291.8694 291.8694 28004.341 28004.341 1891.7758 1891.7758 Loop time of 77.3102 on 1 procs for 1000 steps with 2000 atoms Performance: 1.118 ns/day, 21.475 hours/ns, 12.935 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.925 | 76.925 | 76.925 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051805 | 0.051805 | 0.051805 | 0.0 | 0.07 Output | 0.00013931 | 0.00013931 | 0.00013931 | 0.0 | 0.00 Modify | 0.29537 | 0.29537 | 0.29537 | 0.0 | 0.38 Other | | 0.03752 | | | 0.05 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: 115982.0 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.822133410568, Press = 0.776745443155338 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 -10445.678 -10445.678 -10521.094 -10521.094 291.8694 291.8694 28004.341 28004.341 1891.7758 1891.7758 46000 -10444.192 -10444.192 -10518.095 -10518.095 286.01069 286.01069 28039.088 28039.088 237.57379 237.57379 Loop time of 73.1236 on 1 procs for 1000 steps with 2000 atoms Performance: 1.182 ns/day, 20.312 hours/ns, 13.675 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 | 72.759 | 72.759 | 72.759 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049025 | 0.049025 | 0.049025 | 0.0 | 0.07 Output | 0.00014556 | 0.00014556 | 0.00014556 | 0.0 | 0.00 Modify | 0.27975 | 0.27975 | 0.27975 | 0.0 | 0.38 Other | | 0.03592 | | | 0.05 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: 115988.0 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.812123682962, Press = 3.14001933942606 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 -10444.192 -10444.192 -10518.095 -10518.095 286.01069 286.01069 28039.088 28039.088 237.57379 237.57379 47000 -10441.21 -10441.21 -10520.278 -10520.278 306.00108 306.00108 28090.654 28090.654 -2665.0617 -2665.0617 Loop time of 74.3716 on 1 procs for 1000 steps with 2000 atoms Performance: 1.162 ns/day, 20.659 hours/ns, 13.446 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 | 74.001 | 74.001 | 74.001 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049835 | 0.049835 | 0.049835 | 0.0 | 0.07 Output | 0.00010869 | 0.00010869 | 0.00010869 | 0.0 | 0.00 Modify | 0.28453 | 0.28453 | 0.28453 | 0.0 | 0.38 Other | | 0.03638 | | | 0.05 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: 115982.0 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.887576967045, Press = 0.346942803771937 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 -10441.21 -10441.21 -10520.278 -10520.278 306.00108 306.00108 28090.654 28090.654 -2665.0617 -2665.0617 48000 -10444.771 -10444.771 -10519.559 -10519.559 289.44011 289.44011 28022.752 28022.752 927.27151 927.27151 Loop time of 66.1815 on 1 procs for 1000 steps with 2000 atoms Performance: 1.306 ns/day, 18.384 hours/ns, 15.110 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 | 65.846 | 65.846 | 65.846 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044584 | 0.044584 | 0.044584 | 0.0 | 0.07 Output | 0.00014878 | 0.00014878 | 0.00014878 | 0.0 | 0.00 Modify | 0.25703 | 0.25703 | 0.25703 | 0.0 | 0.39 Other | | 0.03396 | | | 0.05 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: 115974.0 ave 115974 max 115974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115974 Ave neighs/atom = 57.987000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.918276366045, Press = 0.790127688639252 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 -10444.771 -10444.771 -10519.559 -10519.559 289.44011 289.44011 28022.752 28022.752 927.27151 927.27151 49000 -10443.506 -10443.506 -10520.676 -10520.676 298.65422 298.65422 28037.727 28037.727 157.55938 157.55938 Loop time of 71.6923 on 1 procs for 1000 steps with 2000 atoms Performance: 1.205 ns/day, 19.915 hours/ns, 13.948 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 | 71.33 | 71.33 | 71.33 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048264 | 0.048264 | 0.048264 | 0.0 | 0.07 Output | 0.00015317 | 0.00015317 | 0.00015317 | 0.0 | 0.00 Modify | 0.27716 | 0.27716 | 0.27716 | 0.0 | 0.39 Other | | 0.03635 | | | 0.05 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: 115976.0 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.968336539756, Press = 1.52704941180447 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 -10443.506 -10443.506 -10520.676 -10520.676 298.65422 298.65422 28037.727 28037.727 157.55938 157.55938 50000 -10445.495 -10445.495 -10522.117 -10522.117 296.5386 296.5386 28051.003 28051.003 -846.49162 -846.49162 Loop time of 66.7437 on 1 procs for 1000 steps with 2000 atoms Performance: 1.295 ns/day, 18.540 hours/ns, 14.983 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 | 66.401 | 66.401 | 66.401 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045112 | 0.045112 | 0.045112 | 0.0 | 0.07 Output | 0.00014866 | 0.00014866 | 0.00014866 | 0.0 | 0.00 Modify | 0.26189 | 0.26189 | 0.26189 | 0.0 | 0.39 Other | | 0.03549 | | | 0.05 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: 115992.0 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.957444168215, Press = 1.20672904001141 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 -10445.495 -10445.495 -10522.117 -10522.117 296.5386 296.5386 28051.003 28051.003 -846.49162 -846.49162 51000 -10444.265 -10444.265 -10519.679 -10519.679 291.85709 291.85709 28040.215 28040.215 -19.505885 -19.505885 Loop time of 77.2846 on 1 procs for 1000 steps with 2000 atoms Performance: 1.118 ns/day, 21.468 hours/ns, 12.939 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 | 76.896 | 76.896 | 76.896 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051924 | 0.051924 | 0.051924 | 0.0 | 0.07 Output | 0.00014822 | 0.00014822 | 0.00014822 | 0.0 | 0.00 Modify | 0.29808 | 0.29808 | 0.29808 | 0.0 | 0.39 Other | | 0.03861 | | | 0.05 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: 115974.0 ave 115974 max 115974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115974 Ave neighs/atom = 57.987000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.93251151546, Press = 0.583088238440257 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 -10444.265 -10444.265 -10519.679 -10519.679 291.85709 291.85709 28040.215 28040.215 -19.505885 -19.505885 52000 -10446.759 -10446.759 -10520.11 -10520.11 283.87701 283.87701 28011.426 28011.426 1436.8155 1436.8155 Loop time of 77.4431 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.512 hours/ns, 12.913 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 | 77.054 | 77.054 | 77.054 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051952 | 0.051952 | 0.051952 | 0.0 | 0.07 Output | 0.00014792 | 0.00014792 | 0.00014792 | 0.0 | 0.00 Modify | 0.29835 | 0.29835 | 0.29835 | 0.0 | 0.39 Other | | 0.03868 | | | 0.05 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: 115974.0 ave 115974 max 115974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115974 Ave neighs/atom = 57.987000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.915197355917, Press = 1.38343059047158 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 -10446.759 -10446.759 -10520.11 -10520.11 283.87701 283.87701 28011.426 28011.426 1436.8155 1436.8155 53000 -10443.492 -10443.492 -10520.34 -10520.34 297.40963 297.40963 28068.445 28068.445 -1705.805 -1705.805 Loop time of 50.0521 on 1 procs for 1000 steps with 2000 atoms Performance: 1.726 ns/day, 13.903 hours/ns, 19.979 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 | 49.792 | 49.792 | 49.792 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03416 | 0.03416 | 0.03416 | 0.0 | 0.07 Output | 0.00014099 | 0.00014099 | 0.00014099 | 0.0 | 0.00 Modify | 0.19752 | 0.19752 | 0.19752 | 0.0 | 0.39 Other | | 0.02836 | | | 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: 115976.0 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89939309194, Press = 1.4820932891402 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 -10443.492 -10443.492 -10520.34 -10520.34 297.40963 297.40963 28068.445 28068.445 -1705.805 -1705.805 54000 -10442.834 -10442.834 -10518.906 -10518.906 294.40742 294.40742 28055.59 28055.59 -714.83327 -714.83327 Loop time of 75.7232 on 1 procs for 1000 steps with 2000 atoms Performance: 1.141 ns/day, 21.034 hours/ns, 13.206 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 | 75.344 | 75.344 | 75.344 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050887 | 0.050887 | 0.050887 | 0.0 | 0.07 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.00 Modify | 0.29051 | 0.29051 | 0.29051 | 0.0 | 0.38 Other | | 0.03732 | | | 0.05 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: 115984.0 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891577489549, Press = -0.512425052371612 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 -10442.834 -10442.834 -10518.906 -10518.906 294.40742 294.40742 28055.59 28055.59 -714.83327 -714.83327 55000 -10445.063 -10445.063 -10521.424 -10521.424 295.52532 295.52532 27977.92 27977.92 3345.6285 3345.6285 Loop time of 66.2438 on 1 procs for 1000 steps with 2000 atoms Performance: 1.304 ns/day, 18.401 hours/ns, 15.096 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 | 65.91 | 65.91 | 65.91 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044578 | 0.044578 | 0.044578 | 0.0 | 0.07 Output | 0.00015968 | 0.00015968 | 0.00015968 | 0.0 | 0.00 Modify | 0.2554 | 0.2554 | 0.2554 | 0.0 | 0.39 Other | | 0.0337 | | | 0.05 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: 115988.0 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900157451337, Press = 1.3980073037196 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 -10445.063 -10445.063 -10521.424 -10521.424 295.52532 295.52532 27977.92 27977.92 3345.6285 3345.6285 56000 -10443.472 -10443.472 -10518.463 -10518.463 290.22392 290.22392 28064.668 28064.668 -1237.3566 -1237.3566 Loop time of 81.2924 on 1 procs for 1000 steps with 2000 atoms Performance: 1.063 ns/day, 22.581 hours/ns, 12.301 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 | 80.877 | 80.877 | 80.877 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054105 | 0.054105 | 0.054105 | 0.0 | 0.07 Output | 0.00015548 | 0.00015548 | 0.00015548 | 0.0 | 0.00 Modify | 0.31931 | 0.31931 | 0.31931 | 0.0 | 0.39 Other | | 0.0417 | | | 0.05 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: 115980.0 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897977096568, Press = 1.60184917036872 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 -10443.472 -10443.472 -10518.463 -10518.463 290.22392 290.22392 28064.668 28064.668 -1237.3566 -1237.3566 57000 -10446.485 -10446.485 -10520.769 -10520.769 287.4868 287.4868 28039.019 28039.019 -66.803652 -66.803652 Loop time of 77.2961 on 1 procs for 1000 steps with 2000 atoms Performance: 1.118 ns/day, 21.471 hours/ns, 12.937 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 | 76.912 | 76.912 | 76.912 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052152 | 0.052152 | 0.052152 | 0.0 | 0.07 Output | 0.0001405 | 0.0001405 | 0.0001405 | 0.0 | 0.00 Modify | 0.29474 | 0.29474 | 0.29474 | 0.0 | 0.38 Other | | 0.03737 | | | 0.05 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: 115978.0 ave 115978 max 115978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115978 Ave neighs/atom = 57.989000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.870241493071, Press = 0.381130262567104 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 -10446.485 -10446.485 -10520.769 -10520.769 287.4868 287.4868 28039.019 28039.019 -66.803652 -66.803652 58000 -10443.929 -10443.929 -10519.414 -10519.414 292.13288 292.13288 28026.812 28026.812 755.30978 755.30978 Loop time of 69.6402 on 1 procs for 1000 steps with 2000 atoms Performance: 1.241 ns/day, 19.344 hours/ns, 14.360 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 | 69.288 | 69.288 | 69.288 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047089 | 0.047089 | 0.047089 | 0.0 | 0.07 Output | 0.00014926 | 0.00014926 | 0.00014926 | 0.0 | 0.00 Modify | 0.2691 | 0.2691 | 0.2691 | 0.0 | 0.39 Other | | 0.03552 | | | 0.05 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: 115982.0 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.853297434891, Press = 1.1024556587765 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 -10443.929 -10443.929 -10519.414 -10519.414 292.13288 292.13288 28026.812 28026.812 755.30978 755.30978 59000 -10446.504 -10446.504 -10522.624 -10522.624 294.59152 294.59152 28045.677 28045.677 -505.36535 -505.36535 Loop time of 66.8176 on 1 procs for 1000 steps with 2000 atoms Performance: 1.293 ns/day, 18.560 hours/ns, 14.966 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 | 66.479 | 66.479 | 66.479 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045119 | 0.045119 | 0.045119 | 0.0 | 0.07 Output | 6.4354e-05 | 6.4354e-05 | 6.4354e-05 | 0.0 | 0.00 Modify | 0.25921 | 0.25921 | 0.25921 | 0.0 | 0.39 Other | | 0.03412 | | | 0.05 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: 115984.0 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.81929376511, Press = 1.28113953188157 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 -10446.504 -10446.504 -10522.624 -10522.624 294.59152 294.59152 28045.677 28045.677 -505.36535 -505.36535 60000 -10441.642 -10441.642 -10519.093 -10519.093 299.74605 299.74605 28065.034 28065.034 -972.34556 -972.34556 Loop time of 65.2403 on 1 procs for 1000 steps with 2000 atoms Performance: 1.324 ns/day, 18.122 hours/ns, 15.328 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 | 64.907 | 64.907 | 64.907 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044286 | 0.044286 | 0.044286 | 0.0 | 0.07 Output | 0.00017006 | 0.00017006 | 0.00017006 | 0.0 | 0.00 Modify | 0.25461 | 0.25461 | 0.25461 | 0.0 | 0.39 Other | | 0.03415 | | | 0.05 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: 115978.0 ave 115978 max 115978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115978 Ave neighs/atom = 57.989000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.844986512944, Press = -0.326476692436986 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 -10441.642 -10441.642 -10519.093 -10519.093 299.74605 299.74605 28065.034 28065.034 -972.34556 -972.34556 61000 -10447.4 -10447.4 -10522.414 -10522.414 290.3099 290.3099 27987.709 27987.709 2689.8154 2689.8154 Loop time of 65.9747 on 1 procs for 1000 steps with 2000 atoms Performance: 1.310 ns/day, 18.326 hours/ns, 15.157 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 | 65.638 | 65.638 | 65.638 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044663 | 0.044663 | 0.044663 | 0.0 | 0.07 Output | 0.00010409 | 0.00010409 | 0.00010409 | 0.0 | 0.00 Modify | 0.25751 | 0.25751 | 0.25751 | 0.0 | 0.39 Other | | 0.03454 | | | 0.05 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: 115974.0 ave 115974 max 115974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115974 Ave neighs/atom = 57.987000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.845361527053, Press = 0.866026475606257 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 -10447.4 -10447.4 -10522.414 -10522.414 290.3099 290.3099 27987.709 27987.709 2689.8154 2689.8154 62000 -10443.603 -10443.603 -10520.219 -10520.219 296.51425 296.51425 28061.744 28061.744 -1240.4931 -1240.4931 Loop time of 65.656 on 1 procs for 1000 steps with 2000 atoms Performance: 1.316 ns/day, 18.238 hours/ns, 15.231 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 | 65.322 | 65.322 | 65.322 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044382 | 0.044382 | 0.044382 | 0.0 | 0.07 Output | 0.00014844 | 0.00014844 | 0.00014844 | 0.0 | 0.00 Modify | 0.25566 | 0.25566 | 0.25566 | 0.0 | 0.39 Other | | 0.03391 | | | 0.05 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: 115990.0 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.829309409814, Press = 1.48671860237407 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 -10443.603 -10443.603 -10520.219 -10520.219 296.51425 296.51425 28061.744 28061.744 -1240.4931 -1240.4931 63000 -10446.077 -10446.077 -10521.39 -10521.39 291.46997 291.46997 28054.118 28054.118 -797.668 -797.668 Loop time of 67.0907 on 1 procs for 1000 steps with 2000 atoms Performance: 1.288 ns/day, 18.636 hours/ns, 14.905 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 | 66.749 | 66.749 | 66.749 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045473 | 0.045473 | 0.045473 | 0.0 | 0.07 Output | 0.00010575 | 0.00010575 | 0.00010575 | 0.0 | 0.00 Modify | 0.261 | 0.261 | 0.261 | 0.0 | 0.39 Other | | 0.03477 | | | 0.05 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: 115972.0 ave 115972 max 115972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115972 Ave neighs/atom = 57.986000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.792883767517, Press = 0.267708918389978 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 -10446.077 -10446.077 -10521.39 -10521.39 291.46997 291.46997 28054.118 28054.118 -797.668 -797.668 64000 -10445.362 -10445.362 -10521.11 -10521.11 293.15349 293.15349 28024.884 28024.884 725.22363 725.22363 Loop time of 70.6761 on 1 procs for 1000 steps with 2000 atoms Performance: 1.222 ns/day, 19.632 hours/ns, 14.149 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 | 70.32 | 70.32 | 70.32 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047685 | 0.047685 | 0.047685 | 0.0 | 0.07 Output | 0.0001486 | 0.0001486 | 0.0001486 | 0.0 | 0.00 Modify | 0.27202 | 0.27202 | 0.27202 | 0.0 | 0.38 Other | | 0.03582 | | | 0.05 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: 115986.0 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.791916044911, Press = 0.740929744431432 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 -10445.362 -10445.362 -10521.11 -10521.11 293.15349 293.15349 28024.884 28024.884 725.22363 725.22363 65000 -10441.309 -10441.309 -10517.892 -10517.892 296.38442 296.38442 28044.705 28044.705 109.16011 109.16011 Loop time of 70.3268 on 1 procs for 1000 steps with 2000 atoms Performance: 1.229 ns/day, 19.535 hours/ns, 14.219 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 | 69.97 | 69.97 | 69.97 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047705 | 0.047705 | 0.047705 | 0.0 | 0.07 Output | 0.00015677 | 0.00015677 | 0.00015677 | 0.0 | 0.00 Modify | 0.27309 | 0.27309 | 0.27309 | 0.0 | 0.39 Other | | 0.03597 | | | 0.05 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: 115984.0 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.81242130637, Press = 0.927707376316977 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 -10441.309 -10441.309 -10517.892 -10517.892 296.38442 296.38442 28044.705 28044.705 109.16011 109.16011 66000 -10445.68 -10445.68 -10519.313 -10519.313 284.96562 284.96562 28043.846 28043.846 -207.25172 -207.25172 Loop time of 76.5669 on 1 procs for 1000 steps with 2000 atoms Performance: 1.128 ns/day, 21.269 hours/ns, 13.060 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 | 76.183 | 76.183 | 76.183 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05116 | 0.05116 | 0.05116 | 0.0 | 0.07 Output | 0.00010694 | 0.00010694 | 0.00010694 | 0.0 | 0.00 Modify | 0.29476 | 0.29476 | 0.29476 | 0.0 | 0.38 Other | | 0.0379 | | | 0.05 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: 115990.0 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.842985203806, Press = 0.683446776739907 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 -10445.68 -10445.68 -10519.313 -10519.313 284.96562 284.96562 28043.846 28043.846 -207.25172 -207.25172 67000 -10441.375 -10441.375 -10518.433 -10518.433 298.22502 298.22502 28039.862 28039.862 322.99187 322.99187 Loop time of 77.3007 on 1 procs for 1000 steps with 2000 atoms Performance: 1.118 ns/day, 21.472 hours/ns, 12.936 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 | 76.914 | 76.914 | 76.914 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051826 | 0.051826 | 0.051826 | 0.0 | 0.07 Output | 0.0001782 | 0.0001782 | 0.0001782 | 0.0 | 0.00 Modify | 0.29705 | 0.29705 | 0.29705 | 0.0 | 0.38 Other | | 0.03801 | | | 0.05 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: 115978.0 ave 115978 max 115978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115978 Ave neighs/atom = 57.989000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88517339405, Press = 0.418128164078509 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 -10441.375 -10441.375 -10518.433 -10518.433 298.22502 298.22502 28039.862 28039.862 322.99187 322.99187 68000 -10446.472 -10446.472 -10521.666 -10521.666 291.00816 291.00816 28011.81 28011.81 1454.4647 1454.4647 Loop time of 77.1868 on 1 procs for 1000 steps with 2000 atoms Performance: 1.119 ns/day, 21.441 hours/ns, 12.956 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 | 76.802 | 76.802 | 76.802 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051927 | 0.051927 | 0.051927 | 0.0 | 0.07 Output | 9.7808e-05 | 9.7808e-05 | 9.7808e-05 | 0.0 | 0.00 Modify | 0.29501 | 0.29501 | 0.29501 | 0.0 | 0.38 Other | | 0.03732 | | | 0.05 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: 115968.0 ave 115968 max 115968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115968 Ave neighs/atom = 57.984000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905272196192, Press = 1.25141268869787 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 -10446.472 -10446.472 -10521.666 -10521.666 291.00816 291.00816 28011.81 28011.81 1454.4647 1454.4647 69000 -10441.783 -10441.783 -10518.182 -10518.182 295.67127 295.67127 28101.74 28101.74 -3007.4545 -3007.4545 Loop time of 77.2822 on 1 procs for 1000 steps with 2000 atoms Performance: 1.118 ns/day, 21.467 hours/ns, 12.940 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 | 76.898 | 76.898 | 76.898 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051873 | 0.051873 | 0.051873 | 0.0 | 0.07 Output | 0.0001539 | 0.0001539 | 0.0001539 | 0.0 | 0.00 Modify | 0.29505 | 0.29505 | 0.29505 | 0.0 | 0.38 Other | | 0.0373 | | | 0.05 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: 115970.0 ave 115970 max 115970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115970 Ave neighs/atom = 57.985000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941302347368, Press = 1.0366470428683 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 -10441.783 -10441.783 -10518.182 -10518.182 295.67127 295.67127 28101.74 28101.74 -3007.4545 -3007.4545 70000 -10446.31 -10446.31 -10521.457 -10521.457 290.82931 290.82931 28037.803 28037.803 101.88005 101.88005 Loop time of 77.3416 on 1 procs for 1000 steps with 2000 atoms Performance: 1.117 ns/day, 21.484 hours/ns, 12.930 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 | 76.957 | 76.957 | 76.957 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051953 | 0.051953 | 0.051953 | 0.0 | 0.07 Output | 0.0001425 | 0.0001425 | 0.0001425 | 0.0 | 0.00 Modify | 0.29483 | 0.29483 | 0.29483 | 0.0 | 0.38 Other | | 0.03723 | | | 0.05 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: 115972.0 ave 115972 max 115972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115972 Ave neighs/atom = 57.986000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.973801439974, Press = -0.339571299444952 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 -10446.31 -10446.31 -10521.457 -10521.457 290.82931 290.82931 28037.803 28037.803 101.88005 101.88005 71000 -10443.53 -10443.53 -10519.88 -10519.88 295.48531 295.48531 28019.162 28019.162 1314.4648 1314.4648 Loop time of 77.3419 on 1 procs for 1000 steps with 2000 atoms Performance: 1.117 ns/day, 21.484 hours/ns, 12.930 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 | 76.958 | 76.958 | 76.958 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051761 | 0.051761 | 0.051761 | 0.0 | 0.07 Output | 9.6451e-05 | 9.6451e-05 | 9.6451e-05 | 0.0 | 0.00 Modify | 0.29474 | 0.29474 | 0.29474 | 0.0 | 0.38 Other | | 0.03727 | | | 0.05 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: 115986.0 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.978416825062, Press = 0.932188904016782 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 -10443.53 -10443.53 -10519.88 -10519.88 295.48531 295.48531 28019.162 28019.162 1314.4648 1314.4648 72000 -10447.459 -10447.459 -10522.681 -10522.681 291.11912 291.11912 28056.844 28056.844 -1233.8621 -1233.8621 Loop time of 77.4066 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.502 hours/ns, 12.919 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 | 77.022 | 77.022 | 77.022 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05191 | 0.05191 | 0.05191 | 0.0 | 0.07 Output | 0.00014397 | 0.00014397 | 0.00014397 | 0.0 | 0.00 Modify | 0.29511 | 0.29511 | 0.29511 | 0.0 | 0.38 Other | | 0.03743 | | | 0.05 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: 115972.0 ave 115972 max 115972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115972 Ave neighs/atom = 57.986000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.982638668526, Press = 0.746486326075998 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 -10447.459 -10447.459 -10522.681 -10522.681 291.11912 291.11912 28056.844 28056.844 -1233.8621 -1233.8621 73000 -10443.236 -10443.236 -10517.816 -10517.816 288.63308 288.63308 28042.884 28042.884 45.626961 45.626961 Loop time of 77.2971 on 1 procs for 1000 steps with 2000 atoms Performance: 1.118 ns/day, 21.471 hours/ns, 12.937 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 | 76.913 | 76.913 | 76.913 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051715 | 0.051715 | 0.051715 | 0.0 | 0.07 Output | 0.00015162 | 0.00015162 | 0.00015162 | 0.0 | 0.00 Modify | 0.29491 | 0.29491 | 0.29491 | 0.0 | 0.38 Other | | 0.03737 | | | 0.05 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: 115994.0 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.965788480213, Press = 0.290824708992161 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 -10443.236 -10443.236 -10517.816 -10517.816 288.63308 288.63308 28042.884 28042.884 45.626961 45.626961 74000 -10449.637 -10449.637 -10524.59 -10524.59 290.07536 290.07536 28003.961 28003.961 1590.2114 1590.2114 Loop time of 77.1944 on 1 procs for 1000 steps with 2000 atoms Performance: 1.119 ns/day, 21.443 hours/ns, 12.954 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 | 76.81 | 76.81 | 76.81 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052002 | 0.052002 | 0.052002 | 0.0 | 0.07 Output | 9.6174e-05 | 9.6174e-05 | 9.6174e-05 | 0.0 | 0.00 Modify | 0.29458 | 0.29458 | 0.29458 | 0.0 | 0.38 Other | | 0.03731 | | | 0.05 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: 115966.0 ave 115966 max 115966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115966 Ave neighs/atom = 57.983000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.950819457502, Press = 1.05259334563413 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 -10449.637 -10449.637 -10524.59 -10524.59 290.07536 290.07536 28003.961 28003.961 1590.2114 1590.2114 75000 -10443.973 -10443.973 -10521.469 -10521.469 299.91839 299.91839 28103.174 28103.174 -3364.7755 -3364.7755 Loop time of 77.3061 on 1 procs for 1000 steps with 2000 atoms Performance: 1.118 ns/day, 21.474 hours/ns, 12.936 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 | 76.922 | 76.922 | 76.922 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051561 | 0.051561 | 0.051561 | 0.0 | 0.07 Output | 0.00014193 | 0.00014193 | 0.00014193 | 0.0 | 0.00 Modify | 0.29461 | 0.29461 | 0.29461 | 0.0 | 0.38 Other | | 0.03737 | | | 0.05 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: 115984.0 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.931627913702, Press = 1.14217502890142 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 -10443.973 -10443.973 -10521.469 -10521.469 299.91839 299.91839 28103.174 28103.174 -3364.7755 -3364.7755 76000 -10450.283 -10450.283 -10523.326 -10523.326 282.6848 282.6848 28038.641 28038.641 -287.77458 -287.77458 Loop time of 77.4653 on 1 procs for 1000 steps with 2000 atoms Performance: 1.115 ns/day, 21.518 hours/ns, 12.909 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 | 77.081 | 77.081 | 77.081 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05182 | 0.05182 | 0.05182 | 0.0 | 0.07 Output | 0.00014107 | 0.00014107 | 0.00014107 | 0.0 | 0.00 Modify | 0.2945 | 0.2945 | 0.2945 | 0.0 | 0.38 Other | | 0.03731 | | | 0.05 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: 115966.0 ave 115966 max 115966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115966 Ave neighs/atom = 57.983000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.902651786768, Press = -0.249605474675269 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 -10450.283 -10450.283 -10523.326 -10523.326 282.6848 282.6848 28038.641 28038.641 -287.77458 -287.77458 77000 -10444.803 -10444.803 -10520.245 -10520.245 291.9669 291.9669 28016.305 28016.305 1426.2374 1426.2374 Loop time of 77.1828 on 1 procs for 1000 steps with 2000 atoms Performance: 1.119 ns/day, 21.440 hours/ns, 12.956 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 | 76.799 | 76.799 | 76.799 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051822 | 0.051822 | 0.051822 | 0.0 | 0.07 Output | 9.6942e-05 | 9.6942e-05 | 9.6942e-05 | 0.0 | 0.00 Modify | 0.2948 | 0.2948 | 0.2948 | 0.0 | 0.38 Other | | 0.03726 | | | 0.05 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: 115990.0 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.869392613128, Press = 0.753795843346367 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 -10444.803 -10444.803 -10520.245 -10520.245 291.9669 291.9669 28016.305 28016.305 1426.2374 1426.2374 78000 -10445.852 -10445.852 -10518.353 -10518.353 280.58752 280.58752 28060.014 28060.014 -695.43372 -695.43372 Loop time of 77.4076 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.502 hours/ns, 12.919 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 | 77.023 | 77.023 | 77.023 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05178 | 0.05178 | 0.05178 | 0.0 | 0.07 Output | 0.00014622 | 0.00014622 | 0.00014622 | 0.0 | 0.00 Modify | 0.29496 | 0.29496 | 0.29496 | 0.0 | 0.38 Other | | 0.03744 | | | 0.05 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: 115978.0 ave 115978 max 115978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115978 Ave neighs/atom = 57.989000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.865353128072, Press = 0.815512190265944 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 -10445.852 -10445.852 -10518.353 -10518.353 280.58752 280.58752 28060.014 28060.014 -695.43372 -695.43372 79000 -10441.127 -10441.127 -10519.728 -10519.728 304.19692 304.19692 28051.918 28051.918 -421.00865 -421.00865 Loop time of 77.3055 on 1 procs for 1000 steps with 2000 atoms Performance: 1.118 ns/day, 21.474 hours/ns, 12.936 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 | 76.921 | 76.921 | 76.921 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051902 | 0.051902 | 0.051902 | 0.0 | 0.07 Output | 0.0001456 | 0.0001456 | 0.0001456 | 0.0 | 0.00 Modify | 0.29501 | 0.29501 | 0.29501 | 0.0 | 0.38 Other | | 0.03731 | | | 0.05 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: 115986.0 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891139444235, Press = -0.0115103370773622 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 -10441.127 -10441.127 -10519.728 -10519.728 304.19692 304.19692 28051.918 28051.918 -421.00865 -421.00865 80000 -10446.143 -10446.143 -10520.343 -10520.343 287.16305 287.16305 28009.131 28009.131 1636.1677 1636.1677 Loop time of 77.2773 on 1 procs for 1000 steps with 2000 atoms Performance: 1.118 ns/day, 21.466 hours/ns, 12.940 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 | 76.894 | 76.894 | 76.894 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051655 | 0.051655 | 0.051655 | 0.0 | 0.07 Output | 9.6924e-05 | 9.6924e-05 | 9.6924e-05 | 0.0 | 0.00 Modify | 0.29415 | 0.29415 | 0.29415 | 0.0 | 0.38 Other | | 0.03721 | | | 0.05 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: 115982.0 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89954880888, Press = 0.794078544998238 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 -10446.143 -10446.143 -10520.343 -10520.343 287.16305 287.16305 28009.131 28009.131 1636.1677 1636.1677 81000 -10444.319 -10444.319 -10519.727 -10519.727 291.83495 291.83495 28068.843 28068.843 -1472.4046 -1472.4046 Loop time of 77.2457 on 1 procs for 1000 steps with 2000 atoms Performance: 1.119 ns/day, 21.457 hours/ns, 12.946 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 | 76.862 | 76.862 | 76.862 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051426 | 0.051426 | 0.051426 | 0.0 | 0.07 Output | 0.00014167 | 0.00014167 | 0.00014167 | 0.0 | 0.00 Modify | 0.29484 | 0.29484 | 0.29484 | 0.0 | 0.38 Other | | 0.03749 | | | 0.05 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: 115978.0 ave 115978 max 115978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115978 Ave neighs/atom = 57.989000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.902998584135, Press = 0.883373134577865 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 -10444.319 -10444.319 -10519.727 -10519.727 291.83495 291.83495 28068.843 28068.843 -1472.4046 -1472.4046 82000 -10445.553 -10445.553 -10521.64 -10521.64 294.46204 294.46204 28051.691 28051.691 -720.37033 -720.37033 Loop time of 77.2831 on 1 procs for 1000 steps with 2000 atoms Performance: 1.118 ns/day, 21.468 hours/ns, 12.939 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 | 76.898 | 76.898 | 76.898 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052112 | 0.052112 | 0.052112 | 0.0 | 0.07 Output | 0.00014214 | 0.00014214 | 0.00014214 | 0.0 | 0.00 Modify | 0.29563 | 0.29563 | 0.29563 | 0.0 | 0.38 Other | | 0.03754 | | | 0.05 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: 115976.0 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.918064862102, Press = -0.0475770289097731 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 -10445.553 -10445.553 -10521.64 -10521.64 294.46204 294.46204 28051.691 28051.691 -720.37033 -720.37033 83000 -10447.562 -10447.562 -10522.912 -10522.912 291.61281 291.61281 28002.394 28002.394 1910.09 1910.09 Loop time of 77.1656 on 1 procs for 1000 steps with 2000 atoms Performance: 1.120 ns/day, 21.435 hours/ns, 12.959 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 | 76.78 | 76.78 | 76.78 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051833 | 0.051833 | 0.051833 | 0.0 | 0.07 Output | 0.00010533 | 0.00010533 | 0.00010533 | 0.0 | 0.00 Modify | 0.29561 | 0.29561 | 0.29561 | 0.0 | 0.38 Other | | 0.03754 | | | 0.05 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: 115982.0 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.930025903991, Press = 0.64537558412009 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 -10447.562 -10447.562 -10522.912 -10522.912 291.61281 291.61281 28002.394 28002.394 1910.09 1910.09 84000 -10443.766 -10443.766 -10519.373 -10519.373 292.60643 292.60643 28072.271 28072.271 -1537.241 -1537.241 Loop time of 77.2395 on 1 procs for 1000 steps with 2000 atoms Performance: 1.119 ns/day, 21.455 hours/ns, 12.947 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.855 | 76.855 | 76.855 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051893 | 0.051893 | 0.051893 | 0.0 | 0.07 Output | 0.00014416 | 0.00014416 | 0.00014416 | 0.0 | 0.00 Modify | 0.29487 | 0.29487 | 0.29487 | 0.0 | 0.38 Other | | 0.03746 | | | 0.05 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: 115986.0 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.90770998111, Press = 1.19326464277863 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 -10443.766 -10443.766 -10519.373 -10519.373 292.60643 292.60643 28072.271 28072.271 -1537.241 -1537.241 85000 -10448.238 -10448.238 -10521.642 -10521.642 284.0799 284.0799 28064.692 28064.692 -1449.1672 -1449.1672 Loop time of 77.2659 on 1 procs for 1000 steps with 2000 atoms Performance: 1.118 ns/day, 21.463 hours/ns, 12.942 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 | 76.882 | 76.882 | 76.882 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051778 | 0.051778 | 0.051778 | 0.0 | 0.07 Output | 9.7562e-05 | 9.7562e-05 | 9.7562e-05 | 0.0 | 0.00 Modify | 0.29461 | 0.29461 | 0.29461 | 0.0 | 0.38 Other | | 0.0374 | | | 0.05 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: 115980.0 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.880460274001, Press = -0.518646213354157 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 -10448.238 -10448.238 -10521.642 -10521.642 284.0799 284.0799 28064.692 28064.692 -1449.1672 -1449.1672 86000 -10446.098 -10446.098 -10518.884 -10518.884 281.68796 281.68796 28006.827 28006.827 1995.9911 1995.9911 Loop time of 77.4742 on 1 procs for 1000 steps with 2000 atoms Performance: 1.115 ns/day, 21.521 hours/ns, 12.908 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 | 77.09 | 77.09 | 77.09 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051594 | 0.051594 | 0.051594 | 0.0 | 0.07 Output | 0.00014214 | 0.00014214 | 0.00014214 | 0.0 | 0.00 Modify | 0.29525 | 0.29525 | 0.29525 | 0.0 | 0.38 Other | | 0.03751 | | | 0.05 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: 115988.0 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.883509109975, Press = 0.598579795595072 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 -10446.098 -10446.098 -10518.884 -10518.884 281.68796 281.68796 28006.827 28006.827 1995.9911 1995.9911 87000 -10449.165 -10449.165 -10522.606 -10522.606 284.22258 284.22258 28040.786 28040.786 -277.79149 -277.79149 Loop time of 76.9089 on 1 procs for 1000 steps with 2000 atoms Performance: 1.123 ns/day, 21.364 hours/ns, 13.002 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 | 76.527 | 76.527 | 76.527 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05151 | 0.05151 | 0.05151 | 0.0 | 0.07 Output | 0.00014063 | 0.00014063 | 0.00014063 | 0.0 | 0.00 Modify | 0.2933 | 0.2933 | 0.2933 | 0.0 | 0.38 Other | | 0.03732 | | | 0.05 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: 115988.0 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.868750226345, Press = 0.607084195981437 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 -10449.165 -10449.165 -10522.606 -10522.606 284.22258 284.22258 28040.786 28040.786 -277.79149 -277.79149 88000 -10443.564 -10443.564 -10520.994 -10520.994 299.66002 299.66002 28053.612 28053.612 -649.22069 -649.22069 Loop time of 77.2736 on 1 procs for 1000 steps with 2000 atoms Performance: 1.118 ns/day, 21.465 hours/ns, 12.941 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 | 76.89 | 76.89 | 76.89 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051729 | 0.051729 | 0.051729 | 0.0 | 0.07 Output | 9.5637e-05 | 9.5637e-05 | 9.5637e-05 | 0.0 | 0.00 Modify | 0.29468 | 0.29468 | 0.29468 | 0.0 | 0.38 Other | | 0.03711 | | | 0.05 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: 115976.0 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.856708456895, Press = 0.289547892106643 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 -10443.564 -10443.564 -10520.994 -10520.994 299.66002 299.66002 28053.612 28053.612 -649.22069 -649.22069 89000 -10447.049 -10447.049 -10523.07 -10523.07 294.20809 294.20809 28021.642 28021.642 994.00808 994.00808 Loop time of 72.2689 on 1 procs for 1000 steps with 2000 atoms Performance: 1.196 ns/day, 20.075 hours/ns, 13.837 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.906 | 71.906 | 71.906 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048582 | 0.048582 | 0.048582 | 0.0 | 0.07 Output | 0.00014828 | 0.00014828 | 0.00014828 | 0.0 | 0.00 Modify | 0.278 | 0.278 | 0.278 | 0.0 | 0.38 Other | | 0.03612 | | | 0.05 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: 115980.0 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.845197592655, Press = 0.423704717641353 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 -10447.049 -10447.049 -10523.07 -10523.07 294.20809 294.20809 28021.642 28021.642 994.00808 994.00808 90000 -10439.738 -10439.738 -10516.406 -10516.406 296.71355 296.71355 28053.133 28053.133 -93.987338 -93.987338 Loop time of 71.6001 on 1 procs for 1000 steps with 2000 atoms Performance: 1.207 ns/day, 19.889 hours/ns, 13.966 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 | 71.24 | 71.24 | 71.24 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048054 | 0.048054 | 0.048054 | 0.0 | 0.07 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.00 Modify | 0.27573 | 0.27573 | 0.27573 | 0.0 | 0.39 Other | | 0.03598 | | | 0.05 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: 115982.0 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.865069590304, Press = 1.01643936163516 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 -10439.738 -10439.738 -10516.406 -10516.406 296.71355 296.71355 28053.133 28053.133 -93.987338 -93.987338 91000 -10446.164 -10446.164 -10520.339 -10520.339 287.06719 287.06719 28068.404 28068.404 -1509.1314 -1509.1314 Loop time of 70.6392 on 1 procs for 1000 steps with 2000 atoms Performance: 1.223 ns/day, 19.622 hours/ns, 14.156 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 | 70.282 | 70.282 | 70.282 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047853 | 0.047853 | 0.047853 | 0.0 | 0.07 Output | 0.00010454 | 0.00010454 | 0.00010454 | 0.0 | 0.00 Modify | 0.27312 | 0.27312 | 0.27312 | 0.0 | 0.39 Other | | 0.03596 | | | 0.05 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: 115986.0 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.883870641189, Press = 0.113873362916484 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 : 91000 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 91000 -10446.164 -10446.164 -10520.339 -10520.339 287.06719 287.06719 28068.404 28068.404 -1509.1314 -1509.1314 92000 -10441.33 -10441.33 -10518.982 -10518.982 300.5194 300.5194 28006.152 28006.152 2142.6039 2142.6039 Loop time of 71.9252 on 1 procs for 1000 steps with 2000 atoms Performance: 1.201 ns/day, 19.979 hours/ns, 13.903 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 | 71.562 | 71.562 | 71.562 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048582 | 0.048582 | 0.048582 | 0.0 | 0.07 Output | 0.00014757 | 0.00014757 | 0.00014757 | 0.0 | 0.00 Modify | 0.27798 | 0.27798 | 0.27798 | 0.0 | 0.39 Other | | 0.03619 | | | 0.05 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: 115980.0 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905737865357, Press = 0.194864816920957 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 : 92000 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 92000 -10441.33 -10441.33 -10518.982 -10518.982 300.5194 300.5194 28006.152 28006.152 2142.6039 2142.6039 93000 -10445.515 -10445.515 -10520.811 -10520.811 291.40388 291.40388 28043.504 28043.504 -132.98306 -132.98306 Loop time of 73.7665 on 1 procs for 1000 steps with 2000 atoms Performance: 1.171 ns/day, 20.491 hours/ns, 13.556 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 | 73.397 | 73.397 | 73.397 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049444 | 0.049444 | 0.049444 | 0.0 | 0.07 Output | 0.00011919 | 0.00011919 | 0.00011919 | 0.0 | 0.00 Modify | 0.2834 | 0.2834 | 0.2834 | 0.0 | 0.38 Other | | 0.03652 | | | 0.05 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: 115982.0 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.907261479411, Press = 1.18379610814042 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 : 93000 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 93000 -10445.515 -10445.515 -10520.811 -10520.811 291.40388 291.40388 28043.504 28043.504 -132.98306 -132.98306 94000 -10443.564 -10443.564 -10517.637 -10517.637 286.6702 286.6702 28070.757 28070.757 -1300.1095 -1300.1095 Loop time of 72.9887 on 1 procs for 1000 steps with 2000 atoms Performance: 1.184 ns/day, 20.275 hours/ns, 13.701 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 | 72.622 | 72.622 | 72.622 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048947 | 0.048947 | 0.048947 | 0.0 | 0.07 Output | 0.00014754 | 0.00014754 | 0.00014754 | 0.0 | 0.00 Modify | 0.28113 | 0.28113 | 0.28113 | 0.0 | 0.39 Other | | 0.03643 | | | 0.05 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: 115988.0 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888742676311, Press = 0.161188037938194 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 : 94000 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 94000 -10443.564 -10443.564 -10517.637 -10517.637 286.6702 286.6702 28070.757 28070.757 -1300.1095 -1300.1095 95000 -10446.315 -10446.315 -10520.694 -10520.694 287.85622 287.85622 28022.372 28022.372 899.51543 899.51543 Loop time of 71.8278 on 1 procs for 1000 steps with 2000 atoms Performance: 1.203 ns/day, 19.952 hours/ns, 13.922 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 | 71.466 | 71.466 | 71.466 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048456 | 0.048456 | 0.048456 | 0.0 | 0.07 Output | 0.00015648 | 0.00015648 | 0.00015648 | 0.0 | 0.00 Modify | 0.27747 | 0.27747 | 0.27747 | 0.0 | 0.39 Other | | 0.03614 | | | 0.05 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: 115986.0 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.866755674982, Press = 0.227333823840855 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 : 95000 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 95000 -10446.315 -10446.315 -10520.694 -10520.694 287.85622 287.85622 28022.372 28022.372 899.51543 899.51543 96000 -10447.358 -10447.358 -10522.212 -10522.212 289.69102 289.69102 28037.857 28037.857 -72.929398 -72.929398 Loop time of 72.6767 on 1 procs for 1000 steps with 2000 atoms Performance: 1.189 ns/day, 20.188 hours/ns, 13.760 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 | 72.311 | 72.311 | 72.311 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049059 | 0.049059 | 0.049059 | 0.0 | 0.07 Output | 0.00011344 | 0.00011344 | 0.00011344 | 0.0 | 0.00 Modify | 0.2801 | 0.2801 | 0.2801 | 0.0 | 0.39 Other | | 0.03637 | | | 0.05 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: 115986.0 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.855197093198, Press = 0.688170951887631 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 : 96000 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 96000 -10447.358 -10447.358 -10522.212 -10522.212 289.69102 289.69102 28037.857 28037.857 -72.929398 -72.929398 97000 -10442.578 -10442.578 -10519.852 -10519.852 299.05926 299.05926 28066.361 28066.361 -1350.497 -1350.497 Loop time of 73.0399 on 1 procs for 1000 steps with 2000 atoms Performance: 1.183 ns/day, 20.289 hours/ns, 13.691 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 | 72.673 | 72.673 | 72.673 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049507 | 0.049507 | 0.049507 | 0.0 | 0.07 Output | 9.1766e-05 | 9.1766e-05 | 9.1766e-05 | 0.0 | 0.00 Modify | 0.28101 | 0.28101 | 0.28101 | 0.0 | 0.38 Other | | 0.03652 | | | 0.05 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: 115982.0 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.858849693216, Press = 0.249236687461689 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 : 97000 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 97000 -10442.578 -10442.578 -10519.852 -10519.852 299.05926 299.05926 28066.361 28066.361 -1350.497 -1350.497 98000 -10446.395 -10446.395 -10519.231 -10519.231 281.8799 281.8799 27998.729 27998.729 2279.8668 2279.8668 Loop time of 71.8685 on 1 procs for 1000 steps with 2000 atoms Performance: 1.202 ns/day, 19.963 hours/ns, 13.914 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 | 71.506 | 71.506 | 71.506 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048729 | 0.048729 | 0.048729 | 0.0 | 0.07 Output | 5.8643e-05 | 5.8643e-05 | 5.8643e-05 | 0.0 | 0.00 Modify | 0.27711 | 0.27711 | 0.27711 | 0.0 | 0.39 Other | | 0.03616 | | | 0.05 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: 115986.0 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.87383011325, Press = -0.0300901827359312 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 : 98000 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 98000 -10446.395 -10446.395 -10519.231 -10519.231 281.8799 281.8799 27998.729 27998.729 2279.8668 2279.8668 99000 -10440.446 -10440.446 -10518.466 -10518.466 301.94406 301.94406 28027.515 28027.515 1046.5629 1046.5629 Loop time of 72.2123 on 1 procs for 1000 steps with 2000 atoms Performance: 1.196 ns/day, 20.059 hours/ns, 13.848 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 | 71.849 | 71.849 | 71.849 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048548 | 0.048548 | 0.048548 | 0.0 | 0.07 Output | 0.00011374 | 0.00011374 | 0.00011374 | 0.0 | 0.00 Modify | 0.27836 | 0.27836 | 0.27836 | 0.0 | 0.39 Other | | 0.03615 | | | 0.05 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: 115988.0 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897075534186, Press = 1.35779555223282 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 : 99000 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 99000 -10440.446 -10440.446 -10518.466 -10518.466 301.94406 301.94406 28027.515 28027.515 1046.5629 1046.5629 100000 -10446.106 -10446.106 -10519.669 -10519.669 284.69905 284.69905 28070.335 28070.335 -1404.5263 -1404.5263 Loop time of 72.6539 on 1 procs for 1000 steps with 2000 atoms Performance: 1.189 ns/day, 20.182 hours/ns, 13.764 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 | 72.289 | 72.289 | 72.289 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048812 | 0.048812 | 0.048812 | 0.0 | 0.07 Output | 0.00017237 | 0.00017237 | 0.00017237 | 0.0 | 0.00 Modify | 0.27947 | 0.27947 | 0.27947 | 0.0 | 0.38 Other | | 0.03634 | | | 0.05 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: 115982.0 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.910469407022, Press = 0.279980213934842 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 : 100000 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 100000 -10446.106 -10446.106 -10519.669 -10519.669 284.69905 284.69905 28070.335 28070.335 -1404.5263 -1404.5263 101000 -10443.676 -10443.676 -10519.362 -10519.362 292.91198 292.91198 28028.337 28028.337 879.37463 879.37463 Loop time of 72.0795 on 1 procs for 1000 steps with 2000 atoms Performance: 1.199 ns/day, 20.022 hours/ns, 13.874 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 | 71.718 | 71.718 | 71.718 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048497 | 0.048497 | 0.048497 | 0.0 | 0.07 Output | 0.00010455 | 0.00010455 | 0.00010455 | 0.0 | 0.00 Modify | 0.27719 | 0.27719 | 0.27719 | 0.0 | 0.38 Other | | 0.03589 | | | 0.05 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: 115982.0 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.938456120914, Press = 0.266213925508728 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 : 101000 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 101000 -10443.676 -10443.676 -10519.362 -10519.362 292.91198 292.91198 28028.337 28028.337 879.37463 879.37463 102000 -10446.609 -10446.609 -10521.799 -10521.799 290.99258 290.99258 28043.409 28043.409 -272.20899 -272.20899 Loop time of 71.0924 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.748 hours/ns, 14.066 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 | 70.733 | 70.733 | 70.733 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048057 | 0.048057 | 0.048057 | 0.0 | 0.07 Output | 0.00014769 | 0.00014769 | 0.00014769 | 0.0 | 0.00 Modify | 0.27519 | 0.27519 | 0.27519 | 0.0 | 0.39 Other | | 0.03596 | | | 0.05 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: 115984.0 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.960046135727, Press = 0.692492695399375 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 : 102000 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 102000 -10446.609 -10446.609 -10521.799 -10521.799 290.99258 290.99258 28043.409 28043.409 -272.20899 -272.20899 103000 -10444.319 -10444.319 -10518.731 -10518.731 287.98365 287.98365 28059.153 28059.153 -897.65883 -897.65883 Loop time of 71.9413 on 1 procs for 1000 steps with 2000 atoms Performance: 1.201 ns/day, 19.984 hours/ns, 13.900 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 | 71.58 | 71.58 | 71.58 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048373 | 0.048373 | 0.048373 | 0.0 | 0.07 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.00 Modify | 0.27681 | 0.27681 | 0.27681 | 0.0 | 0.38 Other | | 0.03607 | | | 0.05 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: 115984.0 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992000 Neighbor list builds = 0 Dangerous builds = 0 28040.797016996 LAMMPS calculation completed