LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.6133157 3.6133157 3.6133157 Created orthogonal box = (0 0 0) to (36.133157 36.133157 36.133157) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (36.133157 36.133157 36.133157) create_atoms CPU = 0.005 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 47175.6305927869 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_353393547686_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13998.129 -13998.129 -14160 -14160 313.15 313.15 47175.631 47175.631 3664.9605 3664.9605 1000 -13827.921 -13827.921 -13993.569 -13993.569 320.45756 320.45756 48028.204 48028.204 -1241.1996 -1241.1996 Loop time of 269.8 on 1 procs for 1000 steps with 4000 atoms Performance: 0.320 ns/day, 74.944 hours/ns, 3.706 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 | 268.86 | 268.86 | 268.86 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14873 | 0.14873 | 0.14873 | 0.0 | 0.06 Output | 0.00024359 | 0.00024359 | 0.00024359 | 0.0 | 0.00 Modify | 0.69318 | 0.69318 | 0.69318 | 0.0 | 0.26 Other | | 0.09894 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13827.921 -13827.921 -13993.569 -13993.569 320.45756 320.45756 48028.204 48028.204 -1241.1996 -1241.1996 2000 -13839.016 -13839.016 -14001.672 -14001.672 314.66873 314.66873 47992.242 47992.242 -1071.7604 -1071.7604 Loop time of 284.465 on 1 procs for 1000 steps with 4000 atoms Performance: 0.304 ns/day, 79.018 hours/ns, 3.515 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 | 283.47 | 283.47 | 283.47 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15363 | 0.15363 | 0.15363 | 0.0 | 0.05 Output | 0.00022715 | 0.00022715 | 0.00022715 | 0.0 | 0.00 Modify | 0.74061 | 0.74061 | 0.74061 | 0.0 | 0.26 Other | | 0.1024 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343472 ave 343472 max 343472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343472 Ave neighs/atom = 85.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13839.016 -13839.016 -14001.672 -14001.672 314.66873 314.66873 47992.242 47992.242 -1071.7604 -1071.7604 3000 -13835.771 -13835.771 -14001.546 -14001.546 320.70365 320.70365 47954.874 47954.874 240.85463 240.85463 Loop time of 288.545 on 1 procs for 1000 steps with 4000 atoms Performance: 0.299 ns/day, 80.151 hours/ns, 3.466 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 | 287.54 | 287.54 | 287.54 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15588 | 0.15588 | 0.15588 | 0.0 | 0.05 Output | 0.00023366 | 0.00023366 | 0.00023366 | 0.0 | 0.00 Modify | 0.75029 | 0.75029 | 0.75029 | 0.0 | 0.26 Other | | 0.1035 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343480 ave 343480 max 343480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343480 Ave neighs/atom = 85.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 stepssteps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13856.435 -13856.435 -14011.373 -14011.373 299.73786 299.73786 47942.165 47942.165 -746.1661 -746.1661 4000 -13856.343 -13856.343 -14007.995 -14007.995 293.38063 293.38063 47939.837 47939.837 -455.49559 -455.49559 Loop time of 286.105 on 1 procs for 1000 steps with 4000 atoms Performance: 0.302 ns/day, 79.474 hours/ns, 3.495 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 | 285.12 | 285.12 | 285.12 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1521 | 0.1521 | 0.1521 | 0.0 | 0.05 Output | 0.00023392 | 0.00023392 | 0.00023392 | 0.0 | 0.00 Modify | 0.7292 | 0.7292 | 0.7292 | 0.0 | 0.25 Other | | 0.1012 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343674 ave 343674 max 343674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343674 Ave neighs/atom = 85.9185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13856.343 -13856.343 -14007.995 -14007.995 293.38063 293.38063 47939.837 47939.837 -455.49559 -455.49559 5000 -13859.978 -13859.978 -14007.154 -14007.154 284.72244 284.72244 47898.374 47898.374 826.36592 826.36592 Loop time of 283.063 on 1 procs for 1000 steps with 4000 atoms Performance: 0.305 ns/day, 78.629 hours/ns, 3.533 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 | 282.08 | 282.08 | 282.08 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15195 | 0.15195 | 0.15195 | 0.0 | 0.05 Output | 0.00018738 | 0.00018738 | 0.00018738 | 0.0 | 0.00 Modify | 0.73275 | 0.73275 | 0.73275 | 0.0 | 0.26 Other | | 0.1019 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343590 ave 343590 max 343590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343590 Ave neighs/atom = 85.8975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.810508035216, Press = 334.949275819644 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13859.978 -13859.978 -14007.154 -14007.154 284.72244 284.72244 47898.374 47898.374 826.36592 826.36592 6000 -13853.348 -13853.348 -14008.924 -14008.924 300.97202 300.97202 47960.439 47960.439 -939.92797 -939.92797 Loop time of 284.936 on 1 procs for 1000 steps with 4000 atoms Performance: 0.303 ns/day, 79.149 hours/ns, 3.510 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 | 283.92 | 283.92 | 283.92 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15363 | 0.15363 | 0.15363 | 0.0 | 0.05 Output | 0.00018697 | 0.00018697 | 0.00018697 | 0.0 | 0.00 Modify | 0.76095 | 0.76095 | 0.76095 | 0.0 | 0.27 Other | | 0.1011 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343702 ave 343702 max 343702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343702 Ave neighs/atom = 85.9255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.542087686019, Press = -15.9123726181298 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13853.348 -13853.348 -14008.924 -14008.924 300.97202 300.97202 47960.439 47960.439 -939.92797 -939.92797 7000 -13859.988 -13859.988 -14009.647 -14009.647 289.52612 289.52612 47858.292 47858.292 1789.3855 1789.3855 Loop time of 284.917 on 1 procs for 1000 steps with 40toms Performance: 0.301 ns/day, 79.864 hours/ns, 3.478 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 | 286.49 | 286.49 | 286.49 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15466 | 0.15466 | 0.15466 | 0.0 | 0.05 Output | 0.0001879 | 0.0001879 | 0.0001879 | 0.0 | 0.00 Modify | 0.76276 | 0.76276 | 0.76276 | 0.0 | 0.27 Other | | 0.1016 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343488 ave 343488 max 343488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343488 Ave neighs/atom = 85.872 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876306519351, Press = -26.4790482583178 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13819.65 -13819.65 -13988.463 -13988.463 326.58037 326.58037 48027.822 48027.822 -231.81156 -231.81156 8000 -13817.323 -13817.323 -13988.808 -13988.808 331.75022 331.75022 47955.387 47955.387 1691.3775 1691.3775 Loop time of 291.507 on 1 procs for 1000 steps with 4000 atoms Performance: 0.296 ns/day, 80.974 hours/ns, 3.430 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 | 290.47 | 290.47 | 290.47 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15728 | 0.15728 | 0.15728 | 0.0 | 0.05 Output | 0.00023177 | 0.00023177 | 0.00023177 | 0.0 | 0.00 Modify | 0.78064 | 0.78064 | 0.78064 | 0.0 | 0.27 Other | | 0.1022 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343424 ave 343424 max 343424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343424 Ave neighs/atom = 85.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.088049346775, Press = -18.5966108874204 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13817.323 -13817.323 -13988.808 -13988.808 331.75022 331.75022 47955.387 47955.387 1691.3775 1691.3775 9000 -13813.334 -13813.334 -13985.21 -13985.21 332.50651 332.50651 47938.847 47938.847 2704.9845 2704.9845 Loop time of 292.337 on 1 procs for 1000 steps with 4000 atoms Performance: 0.296 ns/day, 81.205 hours/ns, 3.421 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 | 291.28 | 291.28 | 291.28 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15865 | 0.15865 | 0.15865 | 0.0 | 0.05 Output | 0.00028781 | 0.00028781 | 0.00028781 | 0.0 | 0.00 Modify | 0.79595 | 0.79595 | 0.79595 | 0.0 | 0.27 Other | | 0.1033 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343694 ave 343694 max 343694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343694 Ave neighs/atom = 85.9235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.377251903326, Press = 7.67462473131867 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13813.334 -13813.334 -13985.21 -13985.21 332.50651 332.50651 47938.847 47938.847 2704.9845 2704.9845 10000 -13815.72 -13815.72 -13989.596 -13989.596 336.37595 336.37595 48011.608 48011.608 138.07248 138.07248 Loop time of 291.304 on 1 procs for 1000 steps with 4000 atoms Performance: 0.297 ns/day, 80.918 hours/ns, 3.433 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 | 290.27 | 290.27 | 290.27 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15643 | 0.15643 | 0.15643 | 0.0 | 0.05 Output | 0.00019439 | 0.00019439 | 0.00019439 | 0.0 | 0.00 Modify | 0.77902 | 0.77902 | 0.77902 | 0.0 | 0.27 Other | | 0.1022 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343672 ave 343672 max 343672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343672 Ave neighs/atom = 85.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.646980966811, Press = 7.04276235624686 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13815.72 -13815.72 -13989.596 -13989.596 336.37595 336.37595 48011.608 48011.608 138.07248 138.07248 11000 -13815.342 -13815.342 -13987.204 -13987.204 332.47803 332.47803 48040.925 48040.925 -551.23695 -551.23695 Loop time of 284.953 on 1 procs for 1000 steps with 4000 atoms Performance: 0.303 ns/day, 79.154 hours/ns, 3.509 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 | 283.95 | 283.95 | 283.95 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15302 | 0.15302 | 0.15302 | 0.0 | 0.05 Output | 0.00018817 | 0.00018817 | 0.00018817 | 0.0 | 0.00 Modify | 0.74731 | 0.74731 | 0.74731 | 0.0 | 0.26 Other | | 0.1007 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343598 ave 343598 max 343598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343598 Ave neighs/atom = 85.8995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.418373200113, Press = 5.08548424651031 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13815.342 -13815.342 -13987.204 -13987.204 332.47803 332.47803 48040.925 48040.925 -551.23695 -551.23695 12000 -13820.456 -13820.456 -13987.819 -13987.819 323.77519 323.77519 48042.77 48042.77 -781.86899 -781.86899 Loop time of 288.986 on 1 procs for 1000 steps with 4000 atoms Performance: 0.299 ns/day, 80.274 hours/ns, 3.460 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 | 287.95 | 287.95 | 287.95 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15595 | 0.15595 | 0.15595 | 0.0 | 0.05 Output | 0.00019178 | 0.00019178 | 0.00019178 | 0.0 | 0.00 Modify | 0.77424 | 0.77424 | 0.77424 | 0.0 | 0.27 Other | | 0.1021 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343520 ave 343520 max 343520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343520 Ave neighs/atom = 85.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.326140493365, Press = 0.620929689714563 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13820.456 -13820.456 -13987.819 -13987.819 323.77519 323.77519 48042.77 48042.77 -781.86899 -781.86899 13000 -13816.045 -13816.045 -13987.804 -13987.804 332.27987 332.27987 48058.41 48058.41 -1112.6591 -1112.6591 Loop time of 290.015 on 1 procs for 1000 steps with 4000 atoms Performance: 0.298 ns/day, 80.560 hours/ns, 3.448 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 | 288.99 | 288.99 | 288.99 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15407 | 0.15407 | 0.15407 | 0.0 | 0.05 Output | 0.00018945 | 0.00018945 | 0.00018945 | 0.0 | 0.00 Modify | 0.76797 | 0.76797 | 0.76797 | 0.0 | 0.26 Other | | 0.1015 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343486 ave 343486 max 343486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343486 Ave neighs/atom = 85.8715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.201667940587, Press = -4.86020107998865 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13816.045 -13816.045 -13987.804 -13987.804 332.27987 332.27987 48058.41 48058.41 -1112.6591 -1112.6591 14000 -13815.124 -13815.124 -13986.63 -13986.63 331.79007 331.79007 47990.607 47990.607 1019.6779 1019.6779 Loop time of 289.497 on 1 procs for 1000 steps with 4000 atoms Performance: 0.298 ns/day, 80.416 hours/ns, 3.454 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 | 288.46 | 288.46 | 288.46 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1563 | 0.1563 | 0.1563 | 0.0 | 0.05 Output | 0.00018776 | 0.00018776 | 0.00018776 | 0.0 | 0.00 Modify | 0.7809 | 0.7809 | 0.7809 | 0.0 | 0.27 Other | | 0.1026 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343536 ave 343536 max 343536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343536 Ave neighs/atom = 85.884 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883132992462, Press = -5.2707898279311 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13815.124 -13815.124 -13986.63 -13986.63 331.79007 331.79007 47990.607 47990.607 1019.6779 1019.6779 15000 -13817.644 -13817.644 -13988.022 -13988.022 329.60805 329.60805 47947.626 47947.626 2091.4305 2091.4305 Loop time of 287.398 on 1 procs for 1000 steps with 4000 atoms Performance: 0.301 ns/day, 79.833 hours/ns, 3.479 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 | 286.38 | 286.38 | 286.38 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15414 | 0.15414 | 0.15414 | 0.0 | 0.05 Output | 0.00020853 | 0.00020853 | 0.00020853 | 0.0 | 0.00 Modify | 0.76212 | 0.76212 | 0.76212 | 0.0 | 0.27 Other | | 0.1021 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343706 ave 343706 max 343706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343706 Ave neighs/atom = 85.9265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945263621639, Press = -1.070167070333 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13817.644 -13817.644 -13988.022 -13988.022 329.60805 329.60805 47947.626 47947.626 2091.4305 2091.4305 16000 -13815.751 -13815.751 -13991.557 -13991.557 340.10905 340.10905 47978.917 47978.917 882.11286 882.11286 Loop time of 289.801 on 1 procs for 1000 steps with 4000 atoms Performance: 0.298 ns/day, 80.500 hours/ns, 3.451 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 | 288.77 | 288.77 | 288.77 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15591 | 0.15591 | 0.15591 | 0.0 | 0.05 Output | 0.00028513 | 0.00028513 | 0.00028513 | 0.0 | 0.00 Modify | 0.77103 | 0.77103 | 0.77103 | 0.0 | 0.27 Other | | 0.103 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343596 ave 343596 max 343596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343596 Ave neighs/atom = 85.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.16531948827, Press = 3.03192080299667 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13815.751 -13815.751 -13991.557 -13991.557 340.10905 340.10905 47978.917 47978.917 882.11286 882.11286 17000 -13811.867 -13811.867 -13984.856 -13984.856 334.65731 334.65731 48029.17 48029.17 204.15223 204.15223 Loop time of 291.174 on 1 procs for 1000 steps with 4000 atoms Performance: 0.297 ns/day, 80.882 hours/ns, 3.434 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 | 290.14 | 290.14 | 290.14 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15711 | 0.15711 | 0.15711 | 0.0 | 0.05 Output | 0.00023082 | 0.00023082 | 0.00023082 | 0.0 | 0.00 Modify | 0.77693 | 0.77693 | 0.77693 | 0.0 | 0.27 Other | | 0.1018 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343558 ave 343558 max 343558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343558 Ave neighs/atom = 85.8895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.218448303916, Press = 3.24553813699869 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13811.867 -13811.867 -13984.856 -13984.856 334.65731 334.65731 48029.17 48029.17 204.15223 204.15223 18000 -13816.843 -13816.843 -13989.731 -13989.731 334.46363 334.46363 48041.597 48041.597 -734.16905 -734.16905 Loop time of 289.4 on 1 procs for 1000 steps with 4000 atoms Performance: 0.299 ns/day, 80.389 hours/ns, 3.455 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 | 288.35 | 288.35 | 288.35 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15687 | 0.15687 | 0.15687 | 0.0 | 0.05 Output | 0.00018904 | 0.00018904 | 0.00018904 | 0.0 | 0.00 Modify | 0.78757 | 0.78757 | 0.78757 | 0.0 | 0.27 Other | | 0.1032 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343432 ave 343432 max 343432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343432 Ave neighs/atom = 85.858 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.20207121326, Press = 1.96968498876513 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13816.843 -13816.843 -13989.731 -13989.731 334.46363 334.46363 48041.597 48041.597 -734.16905 -734.16905 19000 -13817.241 -13817.241 -13987.648 -13987.648 329.66487 329.66487 48048.891 48048.891 -785.3667 -785.3667 Loop time of 292.277 on 1 procs for 1000 steps with 4000 atoms Performance: 0.296 ns/day, 81.188 hours/ns, 3.421 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 | 291.23 | 291.23 | 291.23 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15812 | 0.15812 | 0.15812 | 0.0 | 0.05 Output | 0.00019203 | 0.00019203 | 0.00019203 | 0.0 | 0.00 Modify | 0.78648 | 0.78648 | 0.78648 | 0.0 | 0.27 Other | | 0.1026 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343476 ave 343476 max 343476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343476 Ave neighs/atom = 85.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.164480980496, Press = -0.625033270530813 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13817.241 -13817.241 -13987.648 -13987.648 329.66487 329.66487 48048.891 48048.891 -785.3667 -785.3667 20000 -13815.6 -13815.6 -13989.035 -13989.035 335.52082 335.52082 48038.8 48038.8 -459.36648 -459.36648 Loop time of 290.379 on 1 procs for 1000 steps with 4000 atoms Performance: 0.298 ns/day, 80.661 hours/ns, 3.444 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 | 289.35 | 289.35 | 289.35 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15564 | 0.15564 | 0.15564 | 0.0 | 0.05 Output | 0.00023173 | 0.00023173 | 0.00023173 | 0.0 | 0.00 Modify | 0.77367 | 0.77367 | 0.77367 | 0.0 | 0.27 Other | | 0.1015 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343508 ave 343508 max 343508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343508 Ave neighs/atom = 85.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.08642649256, Press = -1.41095323468977 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal otEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13833.821 -13833.821 -13997.736 -13997.736 317.10287 317.10287 47991.279 47991.279 -419.75049 -419.75049 21000 -13837.622 -13837.622 -13996.404 -13996.404 307.17419 307.17419 48000.67 48000.67 -588.91669 -588.91669 Loop time of 281.825 on 1 procs for 1000 steps with 4000 atoms Performance: 0.307 ns/day, 78.285 hours/ns, 3.548 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 | 280.82 | 280.82 | 280.82 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15248 | 0.15248 | 0.15248 | 0.0 | 0.05 Output | 0.00028011 | 0.00028011 | 0.00028011 | 0.0 | 0.00 Modify | 0.7509 | 0.7509 | 0.7509 | 0.0 | 0.27 Other | | 0.1017 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343598 ave 343598 max 343598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343598 Ave neighs/atom = 85.8995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.686427915218, Press = -2.31157097957992 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13837.622 -13837.622 -13996.404 -13996.404 307.17419 307.17419 48000.67 48000.67 -588.91669 -588.91669 22000 -13836.278 -13836.278 -14002.194 -14002.194 320.97516 320.97516 47918.438 47918.438 1289.6323 1289.6323 Loop time of 284.421 on 1 procs for 1000 steps with 4000 atoms Performance: 0.304 ns/day, 79.006 hours/ns, 3.516 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 | 283.4 | 283.4 | 283.4 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15486 | 0.15486 | 0.15486 | 0.0 | 0.05 Output | 0.0002335 | 0.0002335 | 0.0002335 | 0.0 | 0.00 Modify | 0.7654 | 0.7654 | 0.7654 | 0.0 | 0.27 Other | | 0.1019 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343482 ave 343482 max 343482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343482 Ave neighs/atom = 85.8705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.648754279141, Press = -2.72747584034175 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13836.278 -13836.278 -14002.194 -14002.194 320.97516 320.97516 47918.438 47918.438 1289.6323 1289.6323 23000 -13832.77 -13832.77 -13996.671 -13996.671 317.07833 317.07833 47976.072 47976.072 166.98381 166.98381 Loop time of 283.527 on 1 procs for 1000 steps with 4000 atoms Performance: 0.305 ns/day, 78.757 hours/ns, 3.527 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 | 282.52 | 282.52 | 282.52 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15379 | 0.15379 | 0.15379 | 0.0 | 0.05 Output | 0.0001912 | 0.0001912 | 0.0001912 | 0.0 | 0.00 Modify | 0.75587 | 0.75587 | 0.75587 | 0.0 | 0.27 Other | | 0.1012 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343638 ave 343638 max 343638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343638 Ave neighs/atom = 85.9095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.614481212667, Press = 2.42365860686258 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13832.77 -13832.77 -13996.671 -13996.671 317.07833 317.07833 47976.072 47976.072 166.98381 166.98381 24000 -13835.693 -13835.693 -13997.705 -13997.705 313.42472 313.42472 48014.37 48014.37 -1114.9966 -1114.9966 Loop time of 288.703 on 1 procs for 1000 steps with 4000 atoms Performance: 0.299 ns/day, 80.195 hours/ns, 3.464 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 | 287.67 | 287.67 | 287.67 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15467 | 0.15467 | 0.15467 | 0.0 | 0.05 Output | 0.00024353 | 0.00024353 | 0.00024353 | 0.0 | 0.00 Modify | 0.776 | 0.776 | 0.776 | 0.0 | 0.27 Other | | 0.1021 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343524 ave 343524 max 343524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343524 Ave neighs/atom = 85.881 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.634456767112, Press = -2.34120973909099 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13835.693 -13835.693 -13997.705 -13997.705 313.42472 313.42472 48014.37 48014.37 -1114.9966 -1114.9966 25000 -13836.713 -13836.713 -13996.725 -13996.725 309.55377 309.55377 47956.031 47956.031 468.75116 468.75116 Loop time of 285.205 on 1 procs for 1000 steps with 4000 atoms Performance: 0.303 ns/day, 79.223 hours/ns, 3.506 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 | 284.19 | 284.19 | 284.19 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15314 | 0.15314 | 0.15314 | 0.0 | 0.05 Output | 0.00026497 | 0.00026497 | 0.00026497 | 0.0 | 0.00 Modify | 0.75479 | 0.75479 | 0.75479 | 0.0 | 0.26 Other | | 0.1016 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343460 ave 343460 max 343460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343460 Ave neighs/atom = 85.865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.605880641682, Press = -1.93885831644454 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13836.713 -13836.713 -13996.725 -13996.725 309.55377 309.55377 47956.031 47956.031 468.75116 468.75116 26000 -13834.656 -13834.656 -13995.714 -13995.714 311.57697 311.57697 47956.539 47956.539 717.04539 717.04539 Loop time of 288.968 on 1 procs for 1000 steps with 4000 atoms Performance: 0.299 ns/day, 80.269 hours/ns, 3.461 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 | 287.94 | 287.94 | 287.94 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15626 | 0.15626 | 0.15626 | 0.0 | 0.05 Output | 0.00018861 | 0.00018861 | 0.00018861 | 0.0 | 0.00 Modify | 0.7695 | 0.7695 | 0.7695 | 0.0 | 0.27 Other | | 0.1022 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343752 ave 343752 max 343752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343752 Ave neighs/atom = 85.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.674643768654, Press = 0.00513624427788114 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13834.656 -13834.656 -13995.714 -13995.714 311.57697 311.57697 47956.539 47956.539 717.04539 717.04539 27000 -13834.24 -13834.24 -13997.33 -13997.33 315.50955 315.50955 48001.854 48001.854 -740.67599 -740.67599 Loop time of 286.964 on 1 procs for 1000 steps with 4000 atoms Performance: 0.301 ns/day, 79.712 hours/ns, 3.485 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 | 285.94 | 285.94 | 285.94 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15413 | 0.15413 | 0.15413 | 0.0 | 0.05 Output | 0.00019401 | 0.00019401 | 0.00019401 | 0.0 | 0.00 Modify | 0.76386 | 0.76386 | 0.76386 | 0.0 | 0.27 Other | | 0.1024 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343648 ave 343648 max 343648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343648 Ave neighs/atom = 85.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.620519433739, Press = -1.55403773988383 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13834.24 -13834.24 -13997.33 -13997.33 315.50955 315.50955 48001.854 48001.854 -740.67599 -740.67599 28000 -13841.104 -13841.104 -14003.181 -14003.181 313.5473 313.5473 47926.815 47926.815 782.43181 782.43181 Loop time of 284.692 on 1 procs for 1000 steps with 4000 atoms Performance: 0.303 ns/day, 79.081 hours/ns, 3.513 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 283.68 | 283.68 | 283.68 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15395 | 0.15395 | 0.15395 | 0.0 | 0.05 Output | 0.00023144 | 0.00023144 | 0.00023144 | 0.0 | 0.00 Modify | 0.75479 | 0.75479 | 0.75479 | 0.0 | 0.27 Other | | 0.1017 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343542 ave 343542 max 343542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343542 Ave neighs/atom = 85.8855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.530300307488, Press = -2.14925723425864 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13841.104 -13841.104 -14003.181 -14003.181 313.5473 313.5473 47926.815 47926.815 782.43181 782.43181 29000 -13833.989 -13833.989 -13999.223 -13999.223 319.6573 319.6573 47960.373 47960.373 397.84406 397.84406 Loop time of 283.281 on 1 procs for 1000 steps with 4000 atoms Performance: 0.305 ns/day, 78.689 hours/ns, 3.530 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 | 282.29 | 282.29 | 282.29 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15218 | 0.15218 | 0.15218 | 0.0 | 0.05 Output | 0.00024694 | 0.00024694 | 0.00024694 | 0.0 | 0.00 Modify | 0.74051 | 0.74051 | 0.74051 | 0.0 | 0.26 Other | | 0.101 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343698 ave 343698 max 343698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343698 Ave neighs/atom = 85.9245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.470334789568, Press = 2.07217887714363 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13833.989 -13833.989 -13999.223 -13999.223 319.6573 319.6573 47960.373 47960.373 397.84406 397.84406 30000 -13839.982 -13839.982 -14002.268 -14002.268 313.95375 313.95375 48019.402 48019.402 -1743.076 -1743.076 Loop time of 281.416 on 1 procs for 1000 steps with 4000 atoms Performance: 0.307 ns/day, 78.171 hours/ns, 3.553 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 | 280.42 | 280.42 | 280.42 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15224 | 0.15224 | 0.15224 | 0.0 | 0.05 Output | 0.0001922 | 0.0001922 | 0.0001922 | 0.0 | 0.00 Modify | 0.7408 | 0.7408 | 0.7408 | 0.0 | 0.26 Other | | 0.1002 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343556 ave 343556 max 343556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343556 Ave neighs/atom = 85.889 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.386026682423, Press = -1.28762987894093 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13839.982 -13839.982 -14002.268 -14002.268 313.95375 313.95375 48019.402 48019.402 -1743.076 -1743.076 31000 -13832.037 -13832.037 -13996.867 -13996.867 318.87482 318.87482 47944.835 47944.835 1053.9866 1053.9866 Loop time of 284.356 on 1 procs for 1000 steps with 4000 atoms Performance: 0.304 ns/day, 78.988 hours/ns, 3.517 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 283.35 | 283.35 | 283.35 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15284 | 0.15284 | 0.15284 | 0.0 | 0.05 Output | 0.00024099 | 0.00024099 | 0.00024099 | 0.0 | 0.00 Modify | 0.74716 | 0.74716 | 0.74716 | 0.0 | 0.26 Other | | 0.1012 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343616 ave 343616 max 343616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343616 Ave neighs/atom = 85.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.37974460633, Press = -1.18472273044153 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13832.037 -13832.037 -13996.867 -13996.867 318.87482 318.87482 47944.835 47944.835 1053.9866 1053.9866 32000 -13838.709 -13838.709 -13998.609 -13998.609 309.33898 309.33898 47959.858 47959.858 293.57989 293.57989 Loop time of 288.118 on 1 procs for 1000 steps with 4000 atoms Performance: 0.300 ns/day, 80.033 hours/ns, 3.471 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 | 287.09 | 287.09 | 287.09 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15611 | 0.15611 | 0.15611 | 0.0 | 0.05 Output | 0.00018898 | 0.00018898 | 0.00018898 | 0.0 | 0.00 Modify | 0.77183 | 0.77183 | 0.77183 | 0.0 | 0.27 Other | | 0.103 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343714 ave 343714 max 343714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343714 Ave neighs/atom = 85.9285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.454801964344, Press = -0.443582321157272 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13838.709 -13838.709 -13998.609 -13998.609 309.33898 309.33898 47959.858 47959.858 293.57989 293.57989 33000 -13835.479 -13835.479 -13998.898 -13998.898 316.14524 316.14524 47990.844 47990.844 -682.09102 -682.09102 Loop time of 285.596 on 1 procs for 1000 steps with 4000 atoms Performance: 0.303 ns/day, 79.332 hours/ns, 3.501 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 | 284.59 | 284.59 | 284.59 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15259 | 0.15259 | 0.15259 | 0.0 | 0.05 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.75443 | 0.75443 | 0.75443 | 0.0 | 0.26 Other | | 0.1008 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343638 ave 343638 max 343638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343638 Ave neighs/atom = 85.9095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.437757233328, Press = -0.850723000984066 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13835.479 -13835.479 -13998.898 -13998.898 316.14524 316.14524 47990.844 47990.844 -682.09102 -682.09102 34000 -13837.803 -13837.803 -13996.921 -13996.921 307.82544 307.82544 47954.662 47954.662 653.4859 653.4859 Loop time of 296.841 on 1 procs for 1000 steps with 4000 atoms Performance: 0.291 ns/day, 82.456 hours/ns, 3.369 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 | 295.78 | 295.78 | 295.78 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1589 | 0.1589 | 0.1589 | 0.0 | 0.05 Output | 0.00018987 | 0.00018987 | 0.00018987 | 0.0 | 0.00 Modify | 0.80171 | 0.80171 | 0.80171 | 0.0 | 0.27 Other | | 0.1044 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343614 ave 343614 max 343614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343614 Ave neighs/atom = 85.9035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.410846322682, Press = -0.999747956649008 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13837.803 -13837.803 -13996.921 -13996.921 307.82544 307.82544 47954.662 47954.662 653.4859 653.4859 35000 -13835.211 -13835.211 -13997.369 -13997.369 313.70585 313.70585 47999.955 47999.955 -569.34369 -569.34369 Loop time of 288.497 on 1 procs for 1000 steps with 4000 atoms Performance: 0.299 ns/day, 80.138 hours/ns, 3.466 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 | 287.47 | 287.47 | 287.47 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15501 | 0.15501 | 0.15501 | 0.0 | 0.05 Output | 0.00019081 | 0.00019081 | 0.00019081 | 0.0 | 0.00 Modify | 0.76922 | 0.76922 | 0.76922 | 0.0 | 0.27 Other | | 0.1024 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343578 ave 343578 max 343578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343578 Ave neighs/atom = 85.8945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.359194526038, Press = -0.655983880572174 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13835.211 -13835.211 -13997.369 -13997.369 313.70585 313.70585 47999.955 47999.955 -569.34369 -569.34369 36000 -13838.349 -13838.349 -13999.094 -13999.094 310.97107 310.97107 47962.858 47962.858 215.27514 215.27514 Loop time of 287.373 on 1 procs for 1000 steps with 4000 atoms Performance: 0.301 ns/day, 79.826 hours/ns, 3.480 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 | 286.35 | 286.35 | 286.35 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15377 | 0.15377 | 0.15377 | 0.0 | 0.05 Output | 0.00028948 | 0.00028948 | 0.00028948 | 0.0 | 0.00 Modify | 0.76885 | 0.76885 | 0.76885 | 0.0 | 0.27 Other | | 0.1027 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343584 ave 343584 max 343584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343584 Ave neighs/atom = 85.896 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.284218815154, Press = -1.42905130579132 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13838.349 -13838.349 -13999.094 -13999.094 310.97107 310.97107 47962.858 47962.858 215.27514 215.27514 37000 -13838.707 -13838.707 -13998.86 -13998.86 309.82711 309.82711 47899.958 47899.958 1990.6504 1990.6504 Loop time of 291.138 on 1 procs for 1000 steps with 4000 atoms Performance: 0.297 ns/day, 80.872 hours/ns, 3.435 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 | 290.1 | 290.1 | 290.1 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15619 | 0.15619 | 0.15619 | 0.0 | 0.05 Output | 0.00024162 | 0.00024162 | 0.00024162 | 0.0 | 0.00 Modify | 0.78279 | 0.78279 | 0.78279 | 0.0 | 0.27 Other | | 0.1032 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343574 ave 343574 max 343574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343574 Ave neighs/atom = 85.8935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.283901010036, Press = 1.14975695028306 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13838.707 -13838.707 -13998.86 -13998.86 309.82711 309.82711 47899.958 47899.958 1990.6504 1990.6504 38000 -13835.976 -13835.976 -13996.213 -13996.213 309.99024 309.99024 48066.803 48066.803 -2522.0946 -2522.0946 Loop time of 289.318 on 1 procs for 1000 steps with 4000 atoms Performance: 0.299 ns/day, 80.366 ho 3.475 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 | 286.71 | 286.71 | 286.71 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15444 | 0.15444 | 0.15444 | 0.0 | 0.05 Output | 0.0002884 | 0.0002884 | 0.0002884 | 0.0 | 0.00 Modify | 0.77444 | 0.77444 | 0.77444 | 0.0 | 0.27 Other | | 0.1035 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343758 ave 343758 max 343758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343758 Ave neighs/atom = 85.9395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.456064513186, Press = 1.07808270238372 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13876.585 -13876.585 -14019.885 -14019.885 277.22372 277.22372 47806.391 47806.391 1955.6254 1955.6254 39000 -13878.876 -13878.876 -14019.633 -14019.633 272.30428 272.30428 47894.413 47894.413 -658.12503 -658.12503 Loop time of 290.65 on 1 procs for 1000 steps with 4000 atoms Performance: 0.297 ns/day, 80.736 hours/ns, 3.441 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 | 289.59 | 289.59 | 289.59 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15761 | 0.15761 | 0.15761 | 0.0 | 0.05 Output | 0.00019243 | 0.00019243 | 0.00019243 | 0.0 | 0.00 Modify | 0.79925 | 0.79925 | 0.79925 | 0.0 | 0.27 Other | | 0.105 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343766 ave 343766 max 343766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343766 Ave neighs/atom = 85.9415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.450270067256, Press = 0.610505689027513 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13878.876 -13878.876 -14019.633 -14019.633 272.30428 272.30428 47894.413 47894.413 -658.12503 -658.12503 40000 -13874.146 -13874.146 -14015.765 -14015.765 273.97109 273.97109 47894.254 47894.254 -177.95875 -177.95875 Loop time of 292.935 on 1 procs for 1000 steps with 4000 atoms Performance: 0.295 ns/day, 81.371 hours/ns, 3.414 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 | 291.88 | 291.88 | 291.88 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15833 | 0.15833 | 0.15833 | 0.0 | 0.05 Output | 0.00024136 | 0.00024136 | 0.00024136 | 0.0 | 0.00 Modify | 0.79589 | 0.79589 | 0.79589 | 0.0 | 0.27 Other | | 0.1045 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343782 ave 343782 max 343782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343782 Ave neighs/atom = 85.9455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.470378858146, Press = 1.46541427165007 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13874.146 -13874.146 -14015.765 -14015.765 273.97109 273.97109 47894.254 47894.254 -177.95875 -177.95875 41000 -13877.952 -13877.952 -14020.253 -14020.253 275.29242 275.29242 47820.661 47820.661 1415.6671 1415.6671 Loop time of 289.021 on 1 procs for 1000 steps with 4000 atoms Performance: 0.299 ns/day, 80.284 hours/ns, 3.460 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 | 287.97 | 287.97 | 287.97 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15653 | 0.15653 | 0.15653 | 0.0 | 0.05 Output | 0.00019041 | 0.00019041 | 0.00019041 | 0.0 | 0.00 Modify | 0.79422 | 0.79422 | 0.79422 | 0.0 | 0.27 Other | | 0.1049 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343702 ave 343702 max 343702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343702 Ave neighs/atom = 85.9255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.458252727031, Press = 1.2836629437546 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13877.952 -13877.952 -14020.253 -14020.253 275.29242 275.29242 47820.661 47820.661 1415.6671 1415.6671 42000 -13876.101 -13876.101 -14015.691 -14015.691 270.0477 270.0477 47876.966 47876.966 316.47061 316.47061 Loop time of 288.352 on 1 procs for 1000 steps with 4000 atoms Performance: 0.300 ns/day, 80.098 hours/ns, 3.468 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 | 287.31 | 287.31 | 287.31 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15551 | 0.15551 | 0.15551 | 0.0 | 0.05 Output | 0.00024204 | 0.00024204 | 0.00024204 | 0.0 | 0.00 Modify | 0.77993 | 0.77993 | 0.77993 | 0.0 | 0.27 Other | | 0.1028 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343760 ave 343760 max 343760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343760 Ave neighs/atom = 85.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.419385056646, Press = -1.46210791061916 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13876.101 -13876.101 -14015.691 -14015.691 270.0477 270.0477 47876.966 47876.966 316.47061 316.47061 43000 -13879.491 -13879.491 -14016.603 -14016.603 265.25311 265.25311 47948.651 47948.651 -1867.2388 -1867.2388 Loop time of 287.086 on 1 procs for 1000 steps with 4000 atoms Performance: 0.301 ns/day, 79.746 hours/ns, 3.483 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 | 286.07 | 286.07 | 286.07 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1543 | 0.1543 | 0.1543 | 0.0 | 0.05 Output | 0.00030507 | 0.00030507 | 0.00030507 | 0.0 | 0.00 Modify | 0.76398 | 0.76398 | 0.76398 | 0.0 | 0.27 Other | | 0.1022 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343694 ave 343694 max 343694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343694 Ave neighs/atom = 85.9235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.37340114559, Press = 1.49655091955055 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13879.491 -13879.491 -14016.603 -14016.603 265.25311 265.25311 47948.651 47948.651 -1867.2388 -1867.2388 44000 -13878.924 -13878.924 -14021.584 -14021.584 275.98568 275.98568 47846.831 47846.831 645.60607 645.60607 Loop time of 289.692 on 1 procs for 1000 steps with 4000 atoms Performance: 0.298 ns/day, 80.470 hours/ns, 3.452 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 | 288.64 | 288.64 | 288.64 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15641 | 0.15641 | 0.15641 | 0.0 | 0.05 Output | 0.00024218 | 0.00024218 | 0.00024218 | 0.0 | 0.00 Modify | 0.79563 | 0.79563 | 0.79563 | 0.0 | 0.27 Other | | 0.1046 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343602 ave 343602 max 343602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343602 Ave neighs/atom = 85.9005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.356434250103, Press = 1.54481517295033 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13878.924 -13878.924 -14021.584 -14021.584 275.98568 275.98568 47846.831 47846.831 645.60607 645.60607 45000 -13875.002 -13875.002 -14018.803 -14018.803 278.19276 278.19276 47864.55 47864.55 396.73294 396.73294 Loop time of 289.271 on 1 procs for 1000 steps with 4000 atoms Performance: 0.299 ns/day, 80.353 hours/ns, 3.457 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 | 288.22 | 288.22 | 288.22 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15859 | 0.15859 | 0.15859 | 0.0 | 0.05 Output | 0.0012222 | 0.0012222 | 0.0012222 | 0.0 | 0.00 Modify | 0.78902 | 0.78902 | 0.78902 | 0.0 | 0.27 Other | | 0.1039 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343814 ave 343814 max 343814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343814 Ave neighs/atom = 85.9535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.346729143254, Press = 0.532952104815816 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13875.002 -13875.002 -14018.803 -14018.803 278.19276 278.19276 47864.55 47864.55 396.73294 396.73294 46000 -13880.848 -13880.848 -14021.512 -14021.512 272.12578 272.12578 47906.898 47906.898 -1214.6907 -1214.6907 Loop time of 288.357 on 1 procs for 1000 steps with 4000 atoms Performance: 0.300 ns/day, 80.099 hours/ns, 3.468 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 | 287.32 | 287.32 | 287.32 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15527 | 0.15527 | 0.15527 | 0.0 | 0.05 Output | 0.00019014 | 0.00019014 | 0.00019014 | 0.0 | 0.00 Modify | 0.78107 | 0.78107 | 0.78107 | 0.0 | 0.27 Other | | 0.1032 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343722 ave 343722 max 343722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343722 Ave neighs/atom = 85.9305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.359366828317, Press = 0.236497469753992 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13880.848 -13880.848 -14021.512 -14021.512 272.12578 272.12578 47906.898 47906.898 -1214.6907 -1214.6907 47000 -13873.626 -13873.626 -14018.063 -14018.063 279.42207 279.42207 47904.694 47904.694 -592.91227 -592.91227 Loop time of 285.936 on 1 procs for 1000 steps with 4000 atoms Performance: 0.302 ns/day, 79.427 hours/ns, 3.497 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 | 284.92 | 284.92 | 284.92 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15441 | 0.15441 | 0.15441 | 0.0 | 0.05 Output | 0.00019005 | 0.00019005 | 0.00019005 | 0.0 | 0.00 Modify | 0.7641 | 0.7641 | 0.7641 | 0.0 | 0.27 Other | | 0.1022 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343620 ave 343620 max 343620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343620 Ave neighs/atom = 85.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.348713837916, Press = 1.57337621347441 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13873.626 -13873.626 -14018.063 -14018.063 279.42207 279.42207 47904.694 47904.694 -592.91227 -592.91227 48000 -13878.785 -13878.785 -14021.539 -14021.539 276.16787 276.16787 47805.041 47805.041 1829.3605 1829.3605 Loop time of 288.127 on 1 procs for 1000 steps with 4000 atoms Performance: 0.300 ns/day, 80.035 hours/ns, 3.471 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 | 287.09 | 287.09 | 287.09 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15523 | 0.15523 | 0.15523 | 0.0 | 0.05 Output | 0.00019439 | 0.00019439 | 0.00019439 | 0.0 | 0.00 Modify | 0.77885 | 0.77885 | 0.77885 | 0.0 | 0.27 Other | | 0.1028 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343678 ave 343678 max 343678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343678 Ave neighs/atom = 85.9195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.382044411952, Press = 1.2004798153529 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13878.785 -13878.785 -14021.539 -14021.539 276.16787 276.16787 47805.041 47805.041 1829.3605 1829.3605 49000 -13872.221 -13872.221 -14014.822 -14014.822 275.87115 275.87115 47894.63 47894.63 -8.5558686 -8.5558686 Loop time of 287.17 on 1 procs for 1000 steps with 4000 atoms Performance: 0.301 ns/day, 79.769 hours/ns, 3.482 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 | 286.13 | 286.13 | 286.13 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15514 | 0.15514 | 0.15514 | 0.0 | 0.05 Output | 0.00018908 | 0.00018908 | 0.00018908 | 0.0 | 0.00 Modify | 0.77872 | 0.77872 | 0.77872 | 0.0 | 0.27 Other | | 0.1038 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343714 ave 343714 max 343714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343714 Ave neighs/atom = 85.9285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.403210292891, Press = -0.385507648155265 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13872.221 -13872.221 -14014.822 -14014.822 275.87115 275.87115 47894.63 47894.63 -8.5558686 -8.5558686 50000 -13877.123 -13877.123 -14018.122 -14018.122 272.77131 272.77131 47925.788 47925.788 -1268.3515 -1268.3515 Loop time of 283.156 on 1 procs for 1000 steps with 4000 atoms Performance: 0.305 ns/day, 78.654 hours/ns, 3.532 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 | 282.14 | 282.14 | 282.14 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15335 | 0.15335 | 0.15335 | 0.0 | 0.05 Output | 0.00019385 | 0.00019385 | 0.00019385 | 0.0 | 0.00 Modify | 0.76285 | 0.76285 | 0.76285 | 0.0 | 0.27 Other | | 0.1021 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343658 ave 343658 max 343658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343658 Ave neighs/atom = 85.9145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.409608821306, Press = 0.736562799514376 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13877.123 -13877.123 -14018.122 -14018.122 272.77131 272.77131 47925.788 47925.788 -1268.3515 -1268.3515 51000 -13879.054 -13879.054 -14021.35 -14021.35 275.28066 275.28066 47863.955 47863.955 116.56831 116.56831 Loop time of 281.951 on 1 procs for 1000 steps with 4000 atoms Performance: 0.306 ns/day, 78.320 hours/ns, 3.547 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 | 280.94 | 280.94 | 280.94 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15365 | 0.15365 | 0.15365 | 0.0 | 0.05 Output | 0.00019043 | 0.00019043 | 0.00019043 | 0.0 | 0.00 Modify | 0.75193 | 0.75193 | 0.75193 | 0.0 | 0.27 Other | | 0.1021 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343612 ave 343612 max 343612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343612 Ave neighs/atom = 85.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.410638951419, Press = 1.49972606794115 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13879.054 -13879.054 -14021.35 -14021.35 275.28066 275.28066 47863.955 47863.955 116.56831 116.56831 52000 -13878.896 -13878.896 -14018.351 -14018.351 269.78445 269.78445 47832.774 47832.774 1308.8923 1308.8923 Loop time of 281.586 on 1 procs for 1000 steps with 4000 atoms Performance: 0.307 ns/day, 78.218 hours/ns, 3.551 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 | 280.58 | 280.58 | 280.58 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15329 | 0.15329 | 0.15329 | 0.0 | 0.05 Output | 0.00019206 | 0.00019206 | 0.00019206 | 0.0 | 0.00 Modify | 0.75611 | 0.75611 | 0.75611 | 0.0 | 0.27 Other | | 0.1017 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343702 ave 343702 max 343702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343702 Ave neighs/atom = 85.9255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.398679938879, Press = 0.527549492340182 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13878.896 -13878.896 -14018.351 -14018.351 269.78445 269.78445 47832.774 47832.774 1308.8923 1308.8923 53000 -13875.734 -13875.734 -14016.523 -14016.523 272.36595 272.36595 47925.536 47925.536 -1083.6558 -1083.6558 Loop time of 285.581 on 1 procs for 1000 steps with 4000 atoms Performance: 0.303 ns/day, 79.328 hours/ns, 3.502 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 | 284.56 | 284.56 | 284.56 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15374 | 0.15374 | 0.15374 | 0.0 | 0.05 Output | 0.00024237 | 0.00024237 | 0.00024237 | 0.0 | 0.00 Modify | 0.7675 | 0.7675 | 0.7675 | 0.0 | 0.27 Other | | 0.1034 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343760 ave 343760 max 343760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343760 Ave neighs/atom = 85.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.410791651891, Press = 0.134157210449819 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13875.734 -13875.734 -14016.523 -14016.523 272.36595 272.36595 47925.536 47925.536 -1083.6558 -1083.6558 54000 -13878.118 -13878.118 -14017.419 -14017.419 269.48743 269.48743 47912.056 47912.056 -1025.4708 -1025.4708 Loop time of 286.672 on 1 procs for 1000 steps with 4000 atoms Performance: 0.301 ns/day, 79.631 hours/ns, 3.488 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 | 285.65 | 285.65 | 285.65 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1551 | 0.1551 | 0.1551 | 0.0 | 0.05 Output | 0.00018834 | 0.00018834 | 0.00018834 | 0.0 | 0.00 Modify | 0.76723 | 0.76723 | 0.76723 | 0.0 | 0.27 Other | | 0.1035 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343632 ave 343632 max 343632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343632 Ave neighs/atom = 85.908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.405369138023, Press = 1.5536593539813 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13878.118 -13878.118 -14017.419 -14017.419 269.48743 269.48743 47912.056 47912.056 -1025.4708 -1025.4708 55000 -13877.511 -13877.511 -14018.726 -14018.726 273.19115 273.19115 47852.18 47852.18 731.64675 731.64675 Loop time of 284.644 on 1 procs for 1000 steps with 4000 atoms Performance: 0.304 ns/day, 79.068 hours/ns, 3.513 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 283.6 | 283.6 | 283.6 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15725 | 0.15725 | 0.15725 | 0.0 | 0.06 Output | 0.00024484 | 0.00024484 | 0.00024484 | 0.0 | 0.00 Modify | 0.78065 | 0.78065 | 0.78065 | 0.0 | 0.27 Other | | 0.1028 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343668 ave 343668 max 343668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343668 Ave neighs/atom = 85.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.401632572814, Press = 0.663139882559101 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13877.511 -13877.511 -14018.726 -14018.726 273.19115 273.19115 47852.18 47852.18 731.64675 731.64675 56000 -13881.1 -13881.1 -14020.067 -14020.067 268.84131 268.84131 47869.998 47869.998 -89.837181 -89.837181 Loop time of 287.958 on 1 procs for 1000 steps with 4000 atoms Performance: 0.300 ns/day, 79.988 hours/ns, 3.473 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 | 286.91 | 286.91 | 286.91 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15468 | 0.15468 | 0.15468 | 0.0 | 0.05 Output | 0.00023334 | 0.00023334 | 0.00023334 | 0.0 | 0.00 Modify | 0.78551 | 0.78551 | 0.78551 | 0.0 | 0.27 Other | | 0.1039 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343750 ave 343750 max 343750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343750 Ave neighs/atom = 85.9375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.3995921303, Press = 0.469542667878909 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13881.1 -13881.1 -14020.067 -14020.067 268.84131 268.84131 47869.998 47869.998 -89.837181 -89.837181 57000 -13877.272 -13877.272 -14018.166 -14018.166 272.56966 272.56966 47892.379 47892.379 -405.30586 -405.30586 Loop time of 286.437 on 1 procs for 1000 steps with 4000 atoms Performance: 0.302 ns/day, 79.566 hours/ns, 3.491 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 | 285.4 | 285.4 | 285.4 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15499 | 0.15499 | 0.15499 | 0.0 | 0.05 Output | 0.00023417 | 0.00023417 | 0.00023417 | 0.0 | 0.00 Modify | 0.77507 | 0.77507 | 0.77507 | 0.0 | 0.27 Other | | 0.1035 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343674 ave 343674 max 343674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343674 Ave neighs/atom = 85.9185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.363608155004, Press = 0.412296899137389 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13877.272 -13877.272 -14018.166 -14018.166 272.56966 272.56966 47892.379 47892.379 -405.30586 -405.30586 58000 -13878.508 -13878.508 -14020.098 -14020.098 273.91501 273.91501 47902.655 47902.655 -899.74419 -899.74419 Loop time of 285.837 on 1 procs for 1000 steps with 4000 atoms Performance: 0.302 ns/day, 79.399 hours/ns, 3.498 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 | 284.8 | 284.8 | 284.8 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15478 | 0.15478 | 0.15478 | 0.0 | 0.05 Output | 0.00019075 | 0.00019075 | 0.00019075 | 0.0 | 0.00 Modify | 0.77618 | 0.77618 | 0.77618 | 0.0 | 0.27 Other | | 0.1045 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343692 ave 343692 max 343692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343692 Ave neighs/atom = 85.923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.361148892013, Press = 1.16261379760427 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13878.508 -13878.508 -14020.098 -14020.098 273.91501 273.91501 47902.655 47902.655 -899.74419 -899.74419 59000 -13873.841 -13873.841 -14017.227 -14017.227 277.39008 277.39008 47824.505 47824.505 1749.0927 1749.0927 Loop time of 284.199 on 1 procs for 1000 steps with 4000 atoms Performance: 0.304 ns/day, 78.944 hours/ns, 3.519 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 | 283.17 | 283.17 | 283.17 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15424 | 0.15424 | 0.15424 | 0.0 | 0.05 Output | 0.00023623 | 0.00023623 | 0.00023623 | 0.0 | 0.00 Modify | 0.76775 | 0.76775 | 0.76775 | 0.0 | 0.27 Other | | 0.1027 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343674 ave 343674 max 343674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343674 Ave neighs/atom = 85.9185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.376930676229, Press = 1.06774321336626 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13873.841 -13873.841 -14017.227 -14017.227 277.39008 277.39008 47824.505 47824.505 1749.0927 1749.0927 60000 -13880.178 -13880.178 -14021.614 -14021.614 273.61793 273.61793 47873.638 47873.638 -254.8189 -254.8189 Loop time of 286.266 on 1 procs for 1000 steps with 4000 atoms Performance: 0.302 ns/day, 79.518 hours/ns, 3.493 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 | 285.23 | 285.23 | 285.23 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15423 | 0.15423 | 0.15423 | 0.0 | 0.05 Output | 0.00018939 | 0.00018939 | 0.00018939 | 0.0 | 0.00 Modify | 0.77637 | 0.77637 | 0.77637 | 0.0 | 0.27 Other | | 0.1037 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343836 ave 343836 max 343836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343836 Ave neighs/atom = 85.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.39314253524, Press = -0.179220653328437 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13880.178 -13880.178 -14021.614 -14021.614 273.61793 273.61793 47873.638 47873.638 -254.8189 -254.8189 61000 -13872.327 -13872.327 -14017.965 -14017.965 281.74631 281.74631 47943.674 47943.674 -1728.4648 -1728.4648 Loop time of 286.88 on 1 procs for 1000 steps with 4000 atoms Performance: 0.301 ns/day, 79.689 hours/ns, 3.486 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 | 285.85 | 285.85 | 285.85 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15345 | 0.15345 | 0.15345 | 0.0 | 0.05 Output | 0.00019033 | 0.00019033 | 0.00019033 | 0.0 | 0.00 Modify | 0.77592 | 0.77592 | 0.77592 | 0.0 | 0.27 Other | | 0.1033 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343748 ave 343748 max 343748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343748 Ave neighs/atom = 85.937 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.412197739742, Press = 0.458280013222603 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13872.327 -13872.327 -14017.965 -14017.965 281.74631 281.74631 47943.674 47943.674 -1728.4648 -1728.4648 62000 -13879.277 -13879.277 -14019.988 -14019.988 272.21489 272.21489 47876.927 47876.927 -142.26816 -142.26816 Loop time of 284.566 on 1 procs for 1000 steps with 4000 atoms Performance: 0.304 ns/day, 79.046 hours/ns, 3.514 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 | 283.55 | 283.55 | 283.55 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15392 | 0.15392 | 0.15392 | 0.0 | 0.05 Output | 0.00019027 | 0.00019027 | 0.00019027 | 0.0 | 0.00 Modify | 0.76416 | 0.76416 | 0.76416 | 0.0 | 0.27 Other | | 0.1027 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343600 ave 343600 max 343600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343600 Ave neighs/atom = 85.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.41921564172, Press = 0.915153993883779 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13879.277 -13879.277 -14019.988 -14019.988 272.21489 272.21489 47876.927 47876.927 -142.26816 -142.26816 63000 -13875.875 -13875.875 -14019.638 -14019.638 278.11932 278.11932 47881.613 47881.613 -187.44736 -187.44736 Loop time of 276.195 on 1 procs for 1000 steps with 4000 atoms Performance: 0.313 ns/day, 76.721 hours/ns, 3.621 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 | 275.21 | 275.21 | 275.21 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1507 | 0.1507 | 0.1507 | 0.0 | 0.05 Output | 0.0001876 | 0.0001876 | 0.0001876 | 0.0 | 0.00 Modify | 0.73516 | 0.73516 | 0.73516 | 0.0 | 0.27 Other | | 0.1009 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343750 ave 343750 max 343750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343750 Ave neighs/atom = 85.9375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.398518656315, Press = 0.4490002455655 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13875.875 -13875.875 -14019.638 -14019.638 278.11932 278.11932 47881.613 47881.613 -187.44736 -187.44736 64000 -13878.087 -13878.087 -14019.915 -14019.915 274.37541 274.37541 47882.297 47882.297 -311.63586 -311.63586 Loop time of 280.301 on 1 procs for 1000 steps with 4000 atoms Performance: 0.308 ns/day, 77.861 hours/ns, 3.568 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 | 279.3 | 279.3 | 279.3 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15198 | 0.15198 | 0.15198 | 0.0 | 0.05 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.74966 | 0.74966 | 0.74966 | 0.0 | 0.27 Other | | 0.1017 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343768 ave 343768 max 343768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343768 Ave neighs/atom = 85.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.376098151374, Press = 0.594465072134914 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13878.087 -13878.087 -14019.915 -14019.915 274.37541 274.37541 47882.297 47882.297 -311.63586 -311.63586 65000 -13877.831 -13877.831 -14017.937 -14017.937 271.04473 271.04473 47863.059 47863.059 501.76911 501.76911 Loop time of 279.766 on 1 procs for 1000 steps with 4000 atoms Performance: 0.309 ns/day, 77.713 hours/ns, 3.574 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 | 278.77 | 278.77 | 278.77 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15248 | 0.15248 | 0.15248 | 0.0 | 0.05 Output | 0.00023283 | 0.00023283 | 0.00023283 | 0.0 | 0.00 Modify | 0.7456 | 0.7456 | 0.7456 | 0.0 | 0.27 Other | | 0.1018 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343752 ave 343752 max 343752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343752 Ave neighs/atom = 85.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.376253029444, Press = 0.55192703290948 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13877.831 -13877.831 -14017.937 -14017.937 271.04473 271.04473 47863.059 47863.059 501.76911 501.76911 66000 -13876.91 -13876.91 -14018.256 -14018.256 273.44374 273.44374 47878.624 47878.624 54.869871 54.869871 Loop time of 282.267 on 1 procs for 1000 steps with 4000 atoms Performance: 0.306 ns/day, 78.408 hours/ns, 3.543 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 | 281.24 | 281.24 | 281.24 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15511 | 0.15511 | 0.15511 | 0.0 | 0.05 Output | 0.00018827 | 0.00018827 | 0.00018827 | 0.0 | 0.00 Modify | 0.76922 | 0.76922 | 0.76922 | 0.0 | 0.27 Other | | 0.1027 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343640 ave 343640 max 343640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343640 Ave neighs/atom = 85.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.372001806279, Press = 0.406866059617217 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13876.91 -13876.91 -14018.256 -14018.256 273.44374 273.44374 47878.624 47878.624 54.869871 54.869871 67000 -13878.988 -13878.988 -14021.416 -14021.416 275.53604 275.53604 47887.889 47887.889 -601.42707 -601.42707 Loop time of 277.868 on 1 procs for 1000 steps with 4000 atoms Performance: 0.311 ns/day, 77.185 hours/ns, 3.599 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 | 276.89 | 276.89 | 276.89 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14913 | 0.14913 | 0.14913 | 0.0 | 0.05 Output | 0.00023199 | 0.00023199 | 0.00023199 | 0.0 | 0.00 Modify | 0.73128 | 0.73128 | 0.73128 | 0.0 | 0.26 Other | | 0.1 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343700 ave 343700 max 343700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343700 Ave neighs/atom = 85.925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.404233456855, Press = 0.523039177472139 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13878.988 -13878.988 -14021.416 -14021.416 275.53604 275.53604 47887.889 47887.889 -601.42707 -601.42707 68000 -13876.475 -13876.475 -14018.627 -14018.627 275.00244 275.00244 47867.951 47867.951 267.12554 267.12554 Loop time of 282.825 on 1 procs for 1000 steps with 4000 atoms Performance: 0.305 ns/day, 78.562 hours/ns, 3.536 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 281.81 | 281.81 | 281.81 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15461 | 0.15461 | 0.15461 | 0.0 | 0.05 Output | 0.00019275 | 0.00019275 | 0.00019275 | 0.0 | 0.00 Modify | 0.76192 | 0.76192 | 0.76192 | 0.0 | 0.27 Other | | 0.1027 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343672 ave 343672 max 343672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343672 Ave neighs/atom = 85.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.397630218502, Press = 0.491326667712605 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13876.475 -13876.475 -14018.627 -14018.627 275.00244 275.00244 47867.951 47867.951 267.12554 267.12554 69000 -13878.747 -13878.747 -14021.761 -14021.761 276.67083 276.67083 47891.682 47891.682 -839.77922 -839.77922 Loop time of 281.697 on 1 procs for 1000 steps with 4000 atoms Performance: 0.307 ns/day, 78.249 hours/ns, 3.550 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 | 280.69 | 280.69 | 280.69 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15208 | 0.15208 | 0.15208 | 0.0 | 0.05 Output | 0.00019805 | 0.00019805 | 0.00019805 | 0.0 | 0.00 Modify | 0.75729 | 0.75729 | 0.75729 | 0.0 | 0.27 Other | | 0.1019 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343762 ave 343762 max 343762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343762 Ave neighs/atom = 85.9405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.367093871994, Press = 0.0921381836780344 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13878.747 -13878.747 -14021.761 -14021.761 276.67083 276.67083 47891.682 47891.682 -839.77922 -839.77922 70000 -13875.754 -13875.754 -14019.681 -14019.681 278.43703 278.43703 47922.094 47922.094 -1399.5763 -1399.5763 Loop time of 281.449 on 1 procs for 1000 steps with 4000 atoms Performance: 0.307 ns/day, 78.180 hours/ns, 3.553 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 | 280.44 | 280.44 | 280.44 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15246 | 0.15246 | 0.15246 | 0.0 | 0.05 Output | 0.0001962 | 0.0001962 | 0.0001962 | 0.0 | 0.00 Modify | 0.75633 | 0.75633 | 0.75633 | 0.0 | 0.27 Other | | 0.1014 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343672 ave 343672 max 343672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343672 Ave neighs/atom = 85.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.342601234133, Press = 0.733800150337427 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13875.754 -13875.754 -14019.681 -14019.681 278.43703 278.43703 47922.094 47922.094 -1399.5763 -1399.5763 71000 -13875.778 -13875.778 -14018.589 -14018.589 276.27816 276.27816 47836.806 47836.806 1177.1867 1177.1867 Loop time of 274.492 on 1 procs for 1000 steps with 4000 atoms Performance: 0.315 ns/day, 76.248 hours/ns, 3.643 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 | 273.52 | 273.52 | 273.52 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14903 | 0.14903 | 0.14903 | 0.0 | 0.05 Output | 0.00019268 | 0.00019268 | 0.00019268 | 0.0 | 0.00 Modify | 0.72312 | 0.72312 | 0.72312 | 0.0 | 0.26 Other | | 0.1001 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343684 ave 343684 max 343684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343684 Ave neighs/atom = 85.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.326546306946, Press = 1.0601625187105 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13875.778 -13875.778 -14018.589 -14018.589 276.27816 276.27816 47836.806 47836.806 1177.1867 1177.1867 72000 -13877.522 -13877.522 -14019.786 -14019.786 275.21876 275.21876 47838.826 47838.826 1015.46 1015.46 Loop time of 275.777 on 1 procs for 1000 steps with 4000 atoms Performance: 0.313 ns/day, 76.605 hours/ns, 3.626 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 | 274.79 | 274.79 | 274.79 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14956 | 0.14956 | 0.14956 | 0.0 | 0.05 Output | 0.00019171 | 0.00019171 | 0.00019171 | 0.0 | 0.00 Modify | 0.73398 | 0.73398 | 0.73398 | 0.0 | 0.27 Other | | 0.1005 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343798 ave 343798 max 343798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343798 Ave neighs/atom = 85.9495 Neighbor list builds = 0 Dangerous builds = 0 47876.7307830317 LAMMPS calculation completed