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 = 3.5200008 3.5200008 3.5200008 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200008 35.200008 35.200008) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200008 35.200008 35.200008) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43614.2367581851 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_803527979660_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17648.468 -17648.468 -17800 -17800 293.15 293.15 43614.237 43614.237 3711.0332 3711.0332 1000 -17500.308 -17500.308 -17655.669 -17655.669 300.55667 300.55667 44119.029 44119.029 -1173.1634 -1173.1634 Loop time of 31.1406 on 1 procs for 1000 steps with 4000 atoms Performance: 2.775 ns/day, 8.650 hours/ns, 32.112 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.678 | 30.678 | 30.678 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070152 | 0.070152 | 0.070152 | 0.0 | 0.23 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.33785 | 0.33785 | 0.33785 | 0.0 | 1.08 Other | | 0.05416 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 704000.0 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176.00000 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17500.308 -17500.308 -17655.669 -17655.669 300.55667 300.55667 44119.029 44119.029 -1173.1634 -1173.1634 2000 -17502.319 -17502.319 -17654.099 -17654.099 293.62815 293.62815 44102.769 44102.769 -390.70748 -390.70748 Loop time of 31.7386 on 1 procs for 1000 steps with 4000 atoms Performance: 2.722 ns/day, 8.816 hours/ns, 31.507 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.284 | 31.284 | 31.284 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071119 | 0.071119 | 0.071119 | 0.0 | 0.22 Output | 0.00014367 | 0.00014367 | 0.00014367 | 0.0 | 0.00 Modify | 0.32836 | 0.32836 | 0.32836 | 0.0 | 1.03 Other | | 0.05456 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 714604.0 ave 714604 max 714604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714604 Ave neighs/atom = 178.65100 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17502.319 -17502.319 -17654.099 -17654.099 293.62815 293.62815 44102.769 44102.769 -390.70748 -390.70748 3000 -17507.446 -17507.446 -17655.924 -17655.924 287.24099 287.24099 44061.868 44061.868 1371.1662 1371.1662 Loop time of 31.7646 on 1 procs for 1000 steps with 4000 atoms Performance: 2.720 ns/day, 8.823 hours/ns, 31.482 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.327 | 31.327 | 31.327 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068632 | 0.068632 | 0.068632 | 0.0 | 0.22 Output | 0.0002743 | 0.0002743 | 0.0002743 | 0.0 | 0.00 Modify | 0.31865 | 0.31865 | 0.31865 | 0.0 | 1.00 Other | | 0.05033 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715024.0 ave 715024 max 715024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715024 Ave neighs/atom = 178.75600 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17507.446 -17507.446 -17655.924 -17655.924 287.24099 287.24099 44061.868 44061.868 1371.1662 1371.1662 4000 -17499.976 -17499.976 -17652.688 -17652.688 295.4314 295.4314 44109.16 44109.16 -514.31543 -514.31543 Loop time of 31.3762 on 1 procs for 1000 steps with 4000 atoms Performance: 2.754 ns/day, 8.716 hours/ns, 31.871 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 | 30.913 | 30.913 | 30.913 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077594 | 0.077594 | 0.077594 | 0.0 | 0.25 Output | 0.00014641 | 0.00014641 | 0.00014641 | 0.0 | 0.00 Modify | 0.32483 | 0.32483 | 0.32483 | 0.0 | 1.04 Other | | 0.06087 | | | 0.19 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715604.0 ave 715604 max 715604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715604 Ave neighs/atom = 178.90100 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17499.976 -17499.976 -17652.688 -17652.688 295.4314 295.4314 44109.16 44109.16 -514.31543 -514.31543 5000 -17508.044 -17508.044 -17656.282 -17656.282 286.77648 286.77648 44104.426 44104.426 -804.88612 -804.88612 Loop time of 31.709 on 1 procs for 1000 steps with 4000 atoms Performance: 2.725 ns/day, 8.808 hours/ns, 31.537 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 | 31.244 | 31.244 | 31.244 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075713 | 0.075713 | 0.075713 | 0.0 | 0.24 Output | 0.00011933 | 0.00011933 | 0.00011933 | 0.0 | 0.00 Modify | 0.33047 | 0.33047 | 0.33047 | 0.0 | 1.04 Other | | 0.05876 | | | 0.19 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715220.0 ave 715220 max 715220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715220 Ave neighs/atom = 178.80500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 290.791154391794, Press = 399.396118260108 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17508.044 -17508.044 -17656.282 -17656.282 286.77648 286.77648 44104.426 44104.426 -804.88612 -804.88612 6000 -17502.173 -17502.173 -17652.612 -17652.612 291.03468 291.03468 44059.986 44059.986 1756.4501 1756.4501 Loop time of 31.8335 on 1 procs for 1000 steps with 4000 atoms Performance: 2.714 ns/day, 8.843 hours/ns, 31.413 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 | 31.355 | 31.355 | 31.355 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075751 | 0.075751 | 0.075751 | 0.0 | 0.24 Output | 0.0001146 | 0.0001146 | 0.0001146 | 0.0 | 0.00 Modify | 0.34409 | 0.34409 | 0.34409 | 0.0 | 1.08 Other | | 0.05867 | | | 0.18 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715008.0 ave 715008 max 715008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715008 Ave neighs/atom = 178.75200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.219040334796, Press = 62.8318902329771 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17502.173 -17502.173 -17652.612 -17652.612 291.03468 291.03468 44059.986 44059.986 1756.4501 1756.4501 7000 -17503.703 -17503.703 -17654.183 -17654.183 291.11478 291.11478 44058.576 44058.576 1713.3124 1713.3124 Loop time of 31.9715 on 1 procs for 1000 steps with 4000 atoms Performance: 2.702 ns/day, 8.881 hours/ns, 31.278 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 | 31.527 | 31.527 | 31.527 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068283 | 0.068283 | 0.068283 | 0.0 | 0.21 Output | 7.9674e-05 | 7.9674e-05 | 7.9674e-05 | 0.0 | 0.00 Modify | 0.32628 | 0.32628 | 0.32628 | 0.0 | 1.02 Other | | 0.04954 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 716128.0 ave 716128 max 716128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = = 715056 Ave neighs/atom = 178.76400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.965388317351, Press = 15.5358056201606 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17543.969 -17543.969 -17676.846 -17676.846 257.05817 257.05817 43994.794 43994.794 1630.3148 1630.3148 8000 -17542.836 -17542.836 -17676.633 -17676.633 258.83992 258.83992 44065.228 44065.228 -1749.4438 -1749.4438 Loop time of 32.3516 on 1 procs for 1000 steps with 4000 atoms Performance: 2.671 ns/day, 8.987 hours/ns, 30.910 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 | 31.818 | 31.818 | 31.818 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091803 | 0.091803 | 0.091803 | 0.0 | 0.28 Output | 0.00011338 | 0.00011338 | 0.00011338 | 0.0 | 0.00 Modify | 0.36308 | 0.36308 | 0.36308 | 0.0 | 1.12 Other | | 0.0788 | | | 0.24 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715210.0 ave 715210 max 715210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715210 Ave neighs/atom = 178.80250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.576397542096, Press = 14.6226621710784 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17542.836 -17542.836 -17676.633 -17676.633 258.83992 258.83992 44065.228 44065.228 -1749.4438 -1749.4438 9000 -17545.522 -17545.522 -17676.644 -17676.644 253.66468 253.66468 44063.076 44063.076 -1491.4731 -1491.4731 Loop time of 32.2551 on 1 procs for 1000 steps with 4000 atoms Performance: 2.679 ns/day, 8.960 hours/ns, 31.003 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 | 31.727 | 31.727 | 31.727 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090338 | 0.090338 | 0.090338 | 0.0 | 0.28 Output | 8.1875e-05 | 8.1875e-05 | 8.1875e-05 | 0.0 | 0.00 Modify | 0.36192 | 0.36192 | 0.36192 | 0.0 | 1.12 Other | | 0.0762 | | | 0.24 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 714296.0 ave 714296 max 714296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714296 Ave neighs/atom = 178.57400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.399174974505, Press = -6.20946223445395 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17545.522 -17545.522 -17676.644 -17676.644 253.66468 253.66468 44063.076 44063.076 -1491.4731 -1491.4731 10000 -17539.427 -17539.427 -17673.92 -17673.92 260.18646 260.18646 44046.318 44046.318 -287.82072 -287.82072 Loop time of 32.3461 on 1 procs for 1000 steps with 4000 atoms Performance: 2.671 ns/day, 8.985 hours/ns, 30.916 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 | 31.848 | 31.848 | 31.848 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080402 | 0.080402 | 0.080402 | 0.0 | 0.25 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.00 Modify | 0.35529 | 0.35529 | 0.35529 | 0.0 | 1.10 Other | | 0.06227 | | | 0.19 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 713802.0 ave 713802 max 713802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713802 Ave neighs/atom = 178.45050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.726816832355, Press = -6.42075873285081 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17539.427 -17539.427 -17673.92 -17673.92 260.18646 260.18646 44046.318 44046.318 -287.82072 -287.82072 11000 -17542.838 -17542.838 -17674.028 -17674.028 253.79623 253.79623 44017.608 44017.608 947.46001 947.46001 Loop time of 32.3464 on 1 procs for 1000 steps with 4000 atoms Performance: 2.671 ns/day, 8.985 hours/ns, 30.915 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 | 31.846 | 31.846 | 31.846 | 0.0 | 98.45 Neig5 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07626 | 0.07626 | 0.07626 | 0.0 | 0.24 Output | 7.7817e-05 | 7.7817e-05 | 7.7817e-05 | 0.0 | 0.00 Modify | 0.33459 | 0.33459 | 0.33459 | 0.0 | 1.03 Other | | 0.05801 | | | 0.18 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 714800.0 ave 714800 max 714800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714800 Ave neighs/atom = 178.70000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.442980822346, Press = -2.64901283449129 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17522.579 -17522.579 -17662.369 -17662.369 270.43422 270.43422 44073.069 44073.069 -299.07202 -299.07202 12000 -17526.787 -17526.787 -17666.034 -17666.034 269.38375 269.38375 44057.278 44057.278 36.873824 36.873824 Loop time of 29.8353 on 1 procs for 1000 steps with 4000 atoms Performance: 2.896 ns/day, 8.288 hours/ns, 33.517 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 | 29.434 | 29.434 | 29.434 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064996 | 0.064996 | 0.064996 | 0.0 | 0.22 Output | 0.00011617 | 0.00011617 | 0.00011617 | 0.0 | 0.00 Modify | 0.29214 | 0.29214 | 0.29214 | 0.0 | 0.98 Other | | 0.04421 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715220.0 ave 715220 max 715220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715220 Ave neighs/atom = 178.80500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.421785662343, Press = 2.31500312344272 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17526.787 -17526.787 -17666.034 -17666.034 269.38375 269.38375 44057.278 44057.278 36.873824 36.873824 13000 -17523.3 -17523.3 -17664.238 -17664.238 272.65333 272.65333 44054.548 44054.548 482.85276 482.85276 Loop time of 32.1502 on 1 procs for 1000 steps with 4000 atoms Performance: 2.687 ns/day, 8.931 hours/ns, 31.104 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 | 31.647 | 31.647 | 31.647 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085129 | 0.085129 | 0.085129 | 0.0 | 0.26 Output | 7.2808e-05 | 7.2808e-05 | 7.2808e-05 | 0.0 | 0.00 Modify | 0.34937 | 0.34937 | 0.34937 | 0.0 | 1.09 Other | | 0.0688 | | | 0.21 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715096.0 ave 715096 max 715096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715096 Ave neighs/atom = 178.77400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.37575854239, Press = 4.25736404507264 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17523.3 -17523.3 -17664.238 -17664.238 272.65333 272.65333 44054.548 44054.548 482.85276 482.85276 14000 -17525.697 -17525.697 -17668.887 -17668.887 277.01119 277.01119 44033.099 44033.099 786.12735 786.12735 Loop time of 32.1567 on 1 procs for 1000 steps with 4000 atoms Performance: 2.687 ns/day, 8.932 hours/ns, 31.098 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 | 31.708 | 31.708 | 31.708 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069067 | 0.069067 | 0.069067 | 0.0 | 0.21 Output | 9.2623e-05 | 9.2623e-05 | 9.2623e-05 | 0.0 | 0.00 Modify | 0.33057 | 0.33057 | 0.33057 | 0.0 | 1.03 Other | | 0.04875 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715256.0 ave 715256 max 715256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715256 Ave neighs/atom = 178.81400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.39459158651, Press = 1.98602326320662 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_meP_metal 14000 -17506.605 -17506.605 -17656.942 -17656.942 290.83712 290.83712 44080.802 44080.802 377.28259 377.28259 15000 -17500.406 -17500.406 -17654.998 -17654.998 299.06838 299.06838 44114.392 44114.392 -1126.3785 -1126.3785 Loop time of 31.154 on 1 procs for 1000 steps with 4000 atoms Performance: 2.773 ns/day, 8.654 hours/ns, 32.099 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.715 | 30.715 | 30.715 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067888 | 0.067888 | 0.067888 | 0.0 | 0.22 Output | 0.00011247 | 0.00011247 | 0.00011247 | 0.0 | 0.00 Modify | 0.3185 | 0.3185 | 0.3185 | 0.0 | 1.02 Other | | 0.05214 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715502.0 ave 715502 max 715502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715502 Ave neighs/atom = 178.87550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.223515575519, Press = 2.67997194618141 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17500.406 -17500.406 -17654.998 -17654.998 299.06838 299.06838 44114.392 44114.392 -1126.3785 -1126.3785 16000 -17507.399 -17507.399 -17656.249 -17656.249 287.9621 287.9621 44054.868 44054.868 1512.7623 1512.7623 Loop time of 32.0721 on 1 procs for 1000 steps with 4000 atoms Performance: 2.694 ns/day, 8.909 hours/ns, 31.180 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.612 | 31.612 | 31.612 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071138 | 0.071138 | 0.071138 | 0.0 | 0.22 Output | 0.00011057 | 0.00011057 | 0.00011057 | 0.0 | 0.00 Modify | 0.33624 | 0.33624 | 0.33624 | 0.0 | 1.05 Other | | 0.05295 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715192.0 ave 715192 max 715192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715192 Ave neighs/atom = 178.79800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.155154399955, Press = 5.46088506074626 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17507.399 -17507.399 -17656.249 -17656.249 287.9621 287.9621 44054.868 44054.868 1512.7623 1512.7623 17000 -17503.315 -17503.315 -17656.552 -17656.552 296.44573 296.44573 44064.858 44064.858 1239.8519 1239.8519 Loop time of 31.8578 on 1 procs for 1000 steps with 4000 atoms Performance: 2.712 ns/day, 8.849 hours/ns, 31.390 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 | 31.407 | 31.407 | 31.407 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069455 | 0.069455 | 0.069455 | 0.0 | 0.22 Output | 0.00012597 | 0.00012597 | 0.00012597 | 0.0 | 0.00 Modify | 0.3305 | 0.3305 | 0.3305 | 0.0 | 1.04 Other | | 0.05043 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 716184.0 ave 716184 max 716184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716184 Ave neighs/atom = 179.04600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.26572131855, Press = -4.15469607817763 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17503.315 -17503.315 -17656.552 -17656.552 296.44573 296.44573 44064.858 44064.858 1239.8519 1239.8519 18000 -17502.448 -17502.448 -17655.588 -17655.588 296.26008 296.26008 44147.535 44147.535 -3020.46 -3020.46 Loop time of 31.6155 on 1 procs for 1000 steps with 4000 atoms Performance: 2.733 ns/day, 8.782 hours/ns, 31.630 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 | 31.165 | 31.165 | 31.165 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069864 | 0.069864 | 0.069864 | 0.0 | 0.22 Output | 0.00011164 | 0.00011164 | 0.00011164 | 0.0 | 0.00 Modify | 0.32659 | 0.32659 | 0.32659 | 0.0 | 1.03 Other | | 0.05442 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715544.0 ave 715544 max 715544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715544 Ave neighs/atom = 178.88600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.342690292041, Press = 1.25851992974306 Neighbo088654230191 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17522.19 -17522.19 -17664.235 -17664.235 274.79449 274.79449 44055.46 44055.46 314.93495 314.93495 19000 -17528.099 -17528.099 -17667.369 -17667.369 269.42653 269.42653 44041.933 44041.933 548.6797 548.6797 Loop time of 32.3754 on 1 procs for 1000 steps with 4000 atoms Performance: 2.669 ns/day, 8.993 hours/ns, 30.888 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 | 31.929 | 31.929 | 31.929 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068957 | 0.068957 | 0.068957 | 0.0 | 0.21 Output | 0.00010724 | 0.00010724 | 0.00010724 | 0.0 | 0.00 Modify | 0.32862 | 0.32862 | 0.32862 | 0.0 | 1.02 Other | | 0.04869 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715464.0 ave 715464 max 715464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715464 Ave neighs/atom = 178.86600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.298701481902, Press = -0.915469194821002 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17528.099 -17528.099 -17667.369 -17667.369 269.42653 269.42653 44041.933 44041.933 548.6797 548.6797 20000 -17521.49 -17521.49 -17663.302 -17663.302 274.34534 274.34534 44050.824 44050.824 982.54225 982.54225 Loop time of 32.3805 on 1 procs for 1000 steps with 4000 atoms Performance: 2.668 ns/day, 8.995 hours/ns, 30.883 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 | 31.883 | 31.883 | 31.883 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081154 | 0.081154 | 0.081154 | 0.0 | 0.25 Output | 7.9429e-05 | 7.9429e-05 | 7.9429e-05 | 0.0 | 0.00 Modify | 0.35269 | 0.35269 | 0.35269 | 0.0 | 1.09 Other | | 0.06397 | | | 0.20 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715640.0 ave 715640 max 715640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715640 Ave neighs/atom = 178.91000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.233997238515, Press = -2.0838797399272 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17521.49 -17521.49 -17663.302 -17663.302 274.34534 274.34534 44050.824 44050.824 982.54225 982.54225 21000 -17526.678 -17526.678 -17667.306 -17667.306 272.05396 272.05396 44031.159 44031.159 1195.6791 1195.6791 Loop time of 32.3531 on 1 procs for 1000 steps with 4000 atoms Performance: 2.671 ns/day, 8.987 hours/ns, 30.909 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 | 31.874 | 31.874 | 31.874 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07779 | 0.07779 | 0.07779 | 0.0 | 0.24 Output | 0.00010828 | 0.00010828 | 0.00010828 | 0.0 | 0.00 Modify | 0.34136 | 0.34136 | 0.34136 | 0.0 | 1.06 Other | | 0.05952 | | | 0.18 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715288.0 ave 715288 max 715288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715288 Ave neighs/atom = 178.82200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.16972190158, Press = -2.24572127121179 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17526.678 -17526.678 -17667.306 -17667.306 272.05396 272.05396 44031.159 44031.159 1195.6791 1195.6791 22000 -17524.329 -17524.329 -17667.796 -17667.796 277.54485 277.54485 44034.578 44034.578 1160.1953 1160.1953 Loop time of 31.9613 on 1 procs for 1000 steps with 4000 atoms Performance: 2.703 ns/day, 8.878 hours/ns, 31.288 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 | 31.47 | 31.47 | 31.47 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081879 | 0.081879 | 0.081879 | 0.0 | 0.26 Output | 7.9278e-05 | 7.9278e-05 | 7.9278e-05 | 0.0 | 0.00 Modify | 0.34285 | 0.34285 | 0.34285 | 0.0 | 1.07 Other | | 0.06604 | | | 0.21 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715474.0 ave 715474 max 715474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715474 Ave neighs/atom = 178.86850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.11792016469, Press = -3.67574829062083 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17524.329 -17524.329 -17667.796 -17667.796 277.54485 277.54485 44034.578 44034.578 1160.1953 1160.1953 23000 -17524.116 -17524.116 -17667.411 -17667.411 277.21267 277.21267 44041.836 44041.836 792.16929 792.16929 Loop time of 32.0403 on 1 procs for 1000 steps with 4000 atoms Performance: 2.697 ns/day, 8.900 hours/ns, 31.211 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 | 31.559 | 31.559 | 31.559 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079583 | 0.079583 | 0.079583 | 0.0 | 0.25 Output | 0.00010686 | 0.00010686 | 0.00010686 | 0.0 | 0.00 Modify | 0.34097 | 0.34097 | 0.34097 | 0.0 | 1.06 Other | | 0.06072 | | | 0.19 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715406.0 ave 715406 max 715406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715406 Ave neighs/atom = 178.85150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.066521854561, Press = -4.50475558444896 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17524.116 -17524.116 -17667.411 -17667.411 277.21267 277.21267 44041.836 44041.836 792.16929 792.16929 24000 -17525.567 -17525.567 -17665.853 -17665.853 271.39211 271.39211 44050.138 44050.138 561.37806 561.37806 Loop time of 31.9554 on 1 procs for 1000 steps with 4000 atoms Performance: 2.704 ns/day, 8.876 hours/ns, 31.294 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 | 31.517 | 31.517 | 31.517 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067596 | 0.067596 | 0.067596 | 0.0 | 0.21 Output | 7.9403e-05 | 7.9403e-05 | 7.9403e-05 | 0.0 | 0.00 Modify | 0.32346 | 0.32346 | 0.32346 | 0.0 | 1.01 Other | | 0.0473 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715102.0 ave 715102 max 715102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715102 Ave neighs/atom = 178.77550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.085087977622, Press = -3.9704728117598 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17525.567 -17525.567 -17665.853 -17665.853 271.39211 271.39211 44050.138 44050.138 561.37806 561.37806 25000 -17525.802 -17525.802 -17664.944 -17664.944 269.18024 269.18024 44053.504 44053.504 322.38862 322.38862 Loop time of 31.9222 on 1 procs for 1000 steps with 4000 atoms Performance: 2.707 ns/day, 8.867 hours/ns, 31.326 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 | 31.473 | 31.473 | 31.473 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06977 | 0.06977 | 0.06977 | 0.0 | 0.22 Output | 0.00011648 | 0.00011648 | 0.00011648 | 0.0 | 0.00 Modify | 0.33099 | 0.33099 | 0.33099 | 0.0 | 1.04 Other | | 0.04869 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715182.0 ave 715182 max 715182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715182 Ave neighs/atom = 178.79550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.982078298813, Press = -2.15201515741769 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17525.802 -17525.802 -17664.944 -17664.944 269.18024 269.18024 44053.504 44053.504 322.38862 322.38862 26000 -17526.148 -17526.148 -17665.075 -17665.075 268.76394 268.76394 44062.772 44062.772 -131.53522 -131.53522 Loop time of 30.3019 on 1 procs for 1000 steps with 4000 atoms Performance: 2.851 ns/day, 8.417 hours/ns, 33.001 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 | 29.894 | 29.894 | 29.894 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064565 | 0.064565 | 0.064565 | 0.0 | 0.21 Output | 7.5789e-05 | 7.5789e-05 | 7.5789e-05 | 0.0 | 0.00 Modify | 0.29959 | 0.29959 | 0.29959 | 0.0 | 0.99 Other | | 0.04343 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715358.0 ave 715358 max 715358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715358 Ave neighs/atom = 178.83950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.011884663385, Press = -1.76189073998926 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17526.148 -17526.148 -17665.075 -17665.075 268.76394 268.76394 44062.772 44062.772 -131.53522 -131.53522 27000 -17520.229 -17520.229 -17661.971 -17661.971 274.20972 274.20972 44075.507 44075.507 -264.87879 -264.87879 Loop time of 29.2162 on 1 procs for 1000 steps with 4000 atoms Performance: 2.957 ns/day, 8.116 hours/ns, 34.228 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 | 28.834 | 28.834 | 28.834 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061279 | 0.061279 | 0.061279 | 0.0 | 0.21 Output | 9.737e-05 | 9.737e-05 | 9.737e-05 | 0.0 | 0.00 Modify | 0.2813 | 0.2813 | 0.2813 | 0.0 | 0.96 Other | | 0.0391 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715012.0 ave 715012 max 715012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715012 Ave neighs/atom = 178.75300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.080274461345, Press = -1.94662408185077 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17520.229 -17520.229 -17661.971 -17661.971 274.20972 274.20972 44075.507 44075.507 -264.87879 -264.87879 28000 -17527.061 -17527.061 -17666.097 -17666.097 268.97364 268.97364 44086.418 44086.418 -1240.2915 -1240.2915 Loop time of 29.1591 on 1 procs for 1000 steps with 4000 atoms Performance: 2.963 ns/day, 8.100 hours/ns, 34.295 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 | 28.782 | 28.782 | 28.782 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061186 | 0.061186 | 0.061186 | 0.0 | 0.21 Output | 7.2643e-05 | 7.2643e-05 | 7.2643e-05 | 0.0 | 0.00 Modify | 0.27695 | 0.27695 | 0.27695 | 0.0 | 0.95 Other | | 0.03929 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715098.0 ave 715098 max 715098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715098 Ave neighs/atom = 178.77450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.118200536282, Press = -1.8445851232333 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17527.061 -17527.061 -17666.097 -17666.097 268.97364 268.97364 44086.418 44086.418 -1240.2915 -1240.2915 29000 -17524.13 -17524.13 -17665.354 -17665.354 273.20626 273.20626 44094.51 44094.51 -1623.5532 -1623.5532 Loop time of 29.0224 on 1 procs for 1000 steps with 4000 atoms Performance: 2.977 ns/day, 8.062 hours/ns, 34.456 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 | 28.657 | 28.657 | 28.657 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059334 | 0.059334 | 0.059334 | 0.0 | 0.20 Output | 9.7862e-05 | 9.7862e-05 | 9.7862e-05 | 0.0 | 0.00 Modify | 0.26816 | 0.26816 | 0.26816 | 0.0 | 0.92 Other | | 0.03821 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 714632.0 ave 714632 max 714632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714632 Ave neighs/atom = 178.65800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.082572130599, Press = -1.38961482128364 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17524.13 -17524.13 -17665.354 -17665.354 273.20626 273.20626 44094.51 44094.51 -1623.5532 -1623.5532 30000 -17522.393 -17522.393 -17663.269 -17663.269 272.53435 272.53435 44095.677 44095.677 -1425.1857 -1425.1857 Loop time of 29.0465 on 1 procs for 1000 steps with 4000 atoms Performance: 2.975 ns/day, 8.068 hours/ns, 34.428 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 | 28.684 | 28.684 | 28.684 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059037 | 0.059037 | 0.059037 | 0.0 | 0.20 Output | 6.7496e-05 | 6.7496e-05 | 6.7496e-05 | 0.0 | 0.00 Modify | 0.26671 | 0.26671 | 0.26671 | 0.0 | 0.92 Other | | 0.03714 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 714694.0 ave 714694 max 714694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714694 Ave neighs/atom = 178.67350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.023567226393, Press = -1.62733831087752 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17522.393 -17522.393 -17663.269 -17663.269 272.53435 272.53435 44095.677 44095.677 -1425.1857 -1425.1857 31000 -17525.066 -17525.066 -17665.133 -17665.133 270.97028 270.97028 44110.101 44110.101 -2248.0146 -2248.0146 Loop time of 29.9102 on 1 procs for 1000 steps with 4000 atoms Performance: 2.889 ns/day, 8.308 hours/ns, 33.433 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 | 29.521 | 29.521 | 29.521 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061704 | 0.061704 | 0.061704 | 0.0 | 0.21 Output | 9.8538e-05 | 9.8538e-05 | 9.8538e-05 | 0.0 | 0.00 Modify | 0.28771 | 0.28771 | 0.28771 | 0.0 | 0.96 Other | | 0.03979 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 714892.0 ave 714892 max 714892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714892 Ave neighs/atom = 178.72300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.027079062666, Press = -1.23687068179 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17525.066 -17525.066 -17665.133 -17665.133 270.97028 270.97028 44110.101 44110.101 -2248.0146 -2248.0146 32000 -17522.127 -17522.127 -17664.785 -17664.785 275.98191 275.98191 44118.175 44118.175 -2962.2857 -2962.2857 Loop time of 29.0582 on 1 procs for 1000 steps with 4000 atoms Performance: 2.973 ns/day, 8.072 hours/ns, 34.414 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 | 28.694 | 28.694 | 28.694 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059036 | 0.059036 | 0.059036 | 0.0 | 0.20 Output | 7.3074e-05 | 7.3074e-05 | 7.3074e-05 | 0.0 | 0.00 Modify | 0.26801 | 0.26801 | 0.26801 | 0.0 | 0.92 Other | | 0.03706 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 714260.0 ave 714260 max 714260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714260 Ave neighs/atom = 178.56500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.026671919357, Press = 0.245204313932803 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17522.127 -17522.127 -17664.785 -17664.785 275.98191 275.98191 44118.175 44118.175 -2962.2857 -2962.2857 33000 -17524.237 -17524.237 -17667.005 -17667.005 276.19518 276.19518 44098.153 44098.153 -1883.8613 -1883.8613 Loop time of 29.0357 on 1 procs for 1000 steps with 4000 atoms Performance: 2.976 ns/day, 8.065 hours/ns, 34.440 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 | 28.671 | 28.671 | 28.671 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059105 | 0.059105 | 0.059105 | 0.0 | 0.20 Output | 9.8703e-05 | 9.8703e-05 | 9.8703e-05 | 0.0 | 0.00 Modify | 0.26827 | 0.26827 | 0.26827 | 0.0 | 0.92 Other | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 714974.0 ave 714974 max 714974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714974 Ave neighs/atom = 178.74350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.124091949898, Press = 2.64135818866402 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17501.697 -17501.697 -17654.461 -17654.461 295.53314 295.53314 44085.147 44085.147 468.44953 468.44953 34000 -17504.697 -17504.697 -17656.369 -17656.369 293.41987 293.41987 44053.535 44053.535 1470.6031 1470.6031 Loop time of 29.2192 on 1 procs for 1000 steps with 4000 atoms Performance: 2.957 ns/day, 8.116 hours/ns, 34.224 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 | 28.846 | 28.846 | 28.846 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060317 | 0.060317 | 0.060317 | 0.0 | 0.21 Output | 0.00010105 | 0.00010105 | 0.00010105 | 0.0 | 0.00 Modify | 0.27524 | 0.27524 | 0.27524 | 0.0 | 0.94 Other | | 0.03799 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 715666.0 ave 715666 max 715666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715666 Ave neighs/atom = 178.91650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.127901962096, Press = 0.4496956473337 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17504.697 -17504.697 -17656.369 -17656.369 293.41987 293.41987 44053.535 44053.535 1470.6031 1470.6031 35000 -17499.453 -17499.453 -17650.499 -17650.499 292.20901 292.20901 44122.56 44122.56 -1194.647 -1194.647 Loop time of 29.3241 on 1 procs for 1000 steps with 4000 atoms Performance: 2.946 ns/day, 8.146 hours/ns, 34.102 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.944 | 28.944 | 28.944 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060602 | 0.060602 | 0.060602 | 0.0 | 0.21 Output | 7.2975e-05 | 7.2975e-05 | 7.2975e-05 | 0.0 | 0.00 Modify | 0.27924 | 0.27924 | 0.27924 | 0.0 | 0.95 Other | | 0.03965 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 716386.0 ave 716386 max 716386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716386 Ave neighs/atom = 179.09650 Neighbor list builds = 0 Dangerous builds = 0 44090.0756954975 LAMMPS calculation completed