LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 6.3035111 6.3035111 6.3035111 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (63.035111 63.035111 63.035111) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (63.035111 63.035111 63.035111) create_atoms CPU = 0.012 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 250465.295928465 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_316045643888_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.307 | 4.307 | 4.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -25494.717 -25494.717 -25756.462 -25756.462 253.15 253.15 250465.3 250465.3 1116.2193 1116.2193 1000 -25206.9 -25206.9 -25491.132 -25491.132 274.89831 274.89831 253317.66 253317.66 -546.10033 -546.10033 Loop time of 109.177 on 1 procs for 1000 steps with 8000 atoms Performance: 0.791 ns/day, 30.327 hours/ns, 9.159 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 | 107.46 | 107.46 | 107.46 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2141 | 0.2141 | 0.2141 | 0.0 | 0.20 Output | 0.0002728 | 0.0002728 | 0.0002728 | 0.0 | 0.00 Modify | 1.3345 | 1.3345 | 1.3345 | 0.0 | 1.22 Other | | 0.1632 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000.0 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -25206.9 -25206.9 -25491.132 -25491.132 274.89831 274.89831 253317.66 253317.66 -546.10033 -546.10033 2000 -25236.197 -25236.197 -25493.027 -25493.027 248.39704 248.39704 252941.49 252941.49 -88.280478 -88.280478 Loop time of 113.687 on 1 procs for 1000 steps with 8000 atoms Performance: 0.760 ns/day, 31.580 hours/ns, 8.796 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.96 | 111.96 | 111.96 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21464 | 0.21464 | 0.21464 | 0.0 | 0.19 Output | 0.00029692 | 0.00029692 | 0.00029692 | 0.0 | 0.00 Modify | 1.3497 | 1.3497 | 1.3497 | 0.0 | 1.19 Other | | 0.1659 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286868.0 ave 286868 max 286868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286868 Ave neighs/atom = 35.858500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -25236.197 -25236.197 -25493.027 -25493.027 248.39704 248.39704 252941.49 252941.49 -88.280478 -88.280478 3000 -25224.358 -25224.358 -25487.331 -25487.331 254.33763 254.33763 252950.61 252950.61 115.56654 115.56654 Loop time of 115.129 on 1 procs for 1000 steps with 8000 atoms Performance: 0.750 ns/day, 31.980 hours/ns, 8.686 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 | 113.38 | 113.38 | 113.38 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21652 | 0.21652 | 0.21652 | 0.0 | 0.19 Output | 0.00031225 | 0.00031225 | 0.00031225 | 0.0 | 0.00 Modify | 1.3686 | 1.3686 | 1.3686 | 0.0 | 1.19 Other | | 0.1672 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287842.0 ave 287842 max 287842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287842 Ave neighs/atom = 35.980250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.309 || 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -25138.644 -25138.644 -25442.38 -25442.38 293.76261 293.76261 253465.29 253465.29 -21.969847 -21.969847 4000 -25145.451 -25145.451 -25443.423 -25443.423 288.18776 288.18776 253365.65 253365.65 101.14036 101.14036 Loop time of 114.862 on 1 procs for 1000 steps with 8000 atoms Performance: 0.752 ns/day, 31.906 hours/ns, 8.706 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 | 113.11 | 113.11 | 113.11 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21766 | 0.21766 | 0.21766 | 0.0 | 0.19 Output | 0.00026286 | 0.00026286 | 0.00026286 | 0.0 | 0.00 Modify | 1.3696 | 1.3696 | 1.3696 | 0.0 | 1.19 Other | | 0.1673 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288244.0 ave 288244 max 288244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288244 Ave neighs/atom = 36.030500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -25145.451 -25145.451 -25443.423 -25443.423 288.18776 288.18776 253365.65 253365.65 101.14036 101.14036 5000 -25143.306 -25143.306 -25441.763 -25441.763 288.65738 288.65738 253400.53 253400.53 19.233066 19.233066 Loop time of 114.846 on 1 procs for 1000 steps with 8000 atoms Performance: 0.752 ns/day, 31.902 hours/ns, 8.707 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 | 113.09 | 113.09 | 113.09 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21726 | 0.21726 | 0.21726 | 0.0 | 0.19 Output | 0.00022095 | 0.00022095 | 0.00022095 | 0.0 | 0.00 Modify | 1.3676 | 1.3676 | 1.3676 | 0.0 | 1.19 Other | | 0.1673 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288304.0 ave 288304 max 288304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288304 Ave neighs/atom = 36.038000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 296.521592483532, Press = 109.225282278255 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -25143.306 -25143.306 -25441.763 -25441.763 288.65738 288.65738 253400.53 253400.53 19.233066 19.233066 6000 -25143.514 -25143.514 -25445.424 -25445.424 291.99564 291.99564 253339.76 253339.76 120.56782 120.56782 Loop time of 113.4 on 1 procs for 1000 steps with 8000 atoms Performance: 0.762 ns/day, 31.500 hours/ns, 8.818 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.64 | 111.64 | 111.64 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21681 | 0.21681 | 0.21681 | 0.0 | 0.19 Output | 0.00022198 | 0.00022198 | 0.00022198 | 0.0 | 0.00 Modify | 1.3754 | 1.3754 | 1.3754 | 0.0 | 1.21 Other | | 0.1652 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288436.0 ave 288436 max 288436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288436 Ave neighs/atom = 36.054500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.1641555048, Press = 16.3915815818456 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -25143.514 -25143.514 -25445.424 -25445.424 291.99564 291.99564 253339.76 253339.76 120.56782 120.56782 7000 -25140.045 -25140.045 -25443.249 -25443.249 293.2475 293.2475 253500.96 253500.96 -119.22972 -119.22972 Loop time of 113.155 on 1 procs for 1000 steps with 8000 atoms Performance: 0.764 ns/day, 31.432 hours/ns, 8.837 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.4 | 111.4 | 111.4 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21467 | 0.21467 | 0.21467 | 0.0 | 0.19 Output | 0.00027356 | 0.00027356 | 0.00027356 | 0.0 | 0.00 Modify | 1.3751 | 1.3751 | 1.3751 | 0.0 | 1.22 Other | | 0.1665 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288238.0 ave 288238 max 288238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288238 Ave neighs/atom = 36.029750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.04728240078, Press = 14.2221731777092 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -25140.045 -25140.045 -25443.249 -25443.249 293.2475 293.2475 253500.96 253500.96 -119.22972 -119.22972 8000 -25144.561 -25144.561 -25447.733 -25447.733 293.21722 293.21722 253459.22 253459.22 -112.53065 -112.53065 Loop time of 112.697 on 1 procs for 1000 steps with 8000 atoms Performance: 0.767 ns/day, 31.305 hours/ns, 8.873 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.96 | 110.96 | 110.96 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21528 | 0.21528 | 0.21528 | 0.0 | 0.19 Output | 0.00022503 | 0.00022503 | 0.00022503 | 0.0 | 0.00 Modify | 1.3597 | 1.3597 | 1.3597 | 0.0 | 1.21 Other | | 0.1651 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288252.0 ave 288252 max 288252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288252 Ave neighs/atom = 36.031500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.168117878336, Press = 7.27340590689442 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -25144.561 -25144.561 -25447.733 -25447.733 293.21722 293.21722 253459.22 253459.22 -112.53065 -112.53065 9000 -25142.382 -25142.382 -25444.661 -25444.661 292.35302 292.35302 253352.04 253352.04 71.038645 71.038645 Loop time of 112.569 on 1 procs for 1000 steps with 8000 atoms Performance: 0.768 ns/day, 31.269 hours/ns, 8.883 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.82 | 110.82 | 110.82 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21555 | 0.21555 | 0.21555 | 0.0 | 0.19 Output | 0.00036111 | 0.00036111 | 0.00036111 | 0.0 | 0.00 Modify | 1.365 | 1.365 | 1.365 | 0.0 | 1.21 Other | | 0.1652 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288146.0 ave 288146 max 288146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288146 Ave neighs/atom = 36.018250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.313093266695, Press = 3.56026226202732 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -25142.382 -25142.382 -25444.661 -25444.661 292.35302 292.35302 253352.04 253352.04 71.038645 71.038645 10000 -25138.821 -25138.821 -25447.7 -25447.7 298.73628 298.73628 253334.75 253334.75 147.3845 147.3845 Loop time of 113.282 on 1 procs for 1000 steps with 8000 atoms Performance: 0.763 ns/day, 31.467 hours/ns, 8.828 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.53 | 111.53 | 111.53 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21732 | 0.21732 | 0.21732 | 0.0 | 0.19 Output | 0.00022256 | 0.00022256 | 0.00022256 | 0.0 | 0.00 Modify | 1.3678 | 1.3678 | 1.3678 | 0.0 | 1.21 Other | | 0.1668 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288498.0 ave 288498 max 288498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288498 Ave neighs/atom = 36.062250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.20505388284, Press = 1.95337522042208 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -25138.821 -25138.821 -25447.7 -25447.7 298.73628 298.73628 253334.75 253334.75 147.3845 147.3845 11000 -25142.842 -25142.842 -25443.193 -25443.193 290.48843 290.48843 253227.33 253227.33 308.33919 308.33919 Loop time of 113.457 on 1 procs for 1000 steps with 8000 atoms Performance: 0.762 ns/day, 31.516 hours/ns, 8.814 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.7 | 111.7 | 111.7 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21711 | 0.21711 | 0.21711 | 0.0 | 0.19 Output | 0.00028207 | 0.00028207 | 0.00028207 | 0.0 | 0.00 Modify | 1.3771 | 1.3771 | 1.3771 | 0.0 | 1.21 Other | | 0.1652 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287944.0 ave 287944 max 287944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287944 Ave neighs/atom = 35.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.145820949185, Press = 2.05248332350045 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -25142.842 -25142.842 -25443.193 -25443.193 290.48843 290.48843 253227.33 253227.33 308.33919 308.33919 12000 -25145.994 -25145.994 -25449.359 -25449.359 293.40383 293.40383 253197.66 253197.66 290.23694 290.23694 Loop time of 112.335 on 1 procs for 1000 steps with 8000 atoms Performance: 0.769 ns/day, 31.204 hours/ns, 8.902 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 | 110.6 | 110.6 | 110.6 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2141 | 0.2141 | 0.2141 | 0.0 | 0.19 Output | 0.00022322 | 0.00022322 | 0.00022322 | 0.0 | 0.00 Modify | 1.3571 | 1.3571 | 1.3571 | 0.0 | 1.21 Other | | 0.1653 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288608.0 ave 288608 max 288608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288608 Ave neighs/atom = 36.076000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.207231323936, Press = 2.22403748560334 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -25145.994 -25145.994 -25449.359 -25449.359 293.40383 293.40383 253197.66 253197.66 290.23694 290.23694 13000 -25142.953 -25142.953 -25441.128 -25441.128 288.38405 288.38405 253197.35 253197.35 418.58347 418.58347 Loop time of 112.339 on 1 procs for 1000 steps with 8000 atoms Performance: 0.769 ns/day, 31.205 hours/ns, 8.902 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.6 | 110.6 | 110.6 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21613 | 0.21613 | 0.21613 | 0.0 | 0.19 Output | 0.00022415 | 0.00022415 | 0.00022415 | 0.0 | 0.00 Modify | 1.3578 | 1.3578 | 1.3578 | 0.0 | 1.21 Other | | 0.1646 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288534.0 ave 288534 max 288534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288534 Ave neighs/atom = 36.066750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.285572613454, Press = 2.66229076791296 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -25142.953 -25142.953 -25441.128 -25441.128 288.38405 288.38405 253197.35 253197.35 418.58347 418.58347 14000 -25146.86 -25146.86 -25451.058 -25451.058 294.20915 294.20915 253257.66 253257.66 173.12983 173.12983 Loop time of 112.765 on 1 procs for 1000 steps with 8000 atoms Performance: 0.766 ns/day, 31.324 hours/ns, 8.868 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.01 | 111.01 | 111.01 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21643 | 0.21643 | 0.21643 | 0.0 | 0.19 Output | 0.00027567 | 0.00027567 | 0.00027567 | 0.0 | 0.00 Modify | 1.3756 | 1.3756 | 1.3756 | 0.0 | 1.22 Other | | 0.1665 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288780.0 ave 288780 max 288780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288780 Ave neighs/atom = 36.097500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.323812331761, Press = 2.37861331612428 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -25146.86 -25146.86 -25451.058 -25451.058 294.20915 294.20915 253257.66 253257.66 173.12983 173.12983 15000 -25145.842 -25145.842 -25439.787 -25439.787 284.29252 284.29252 253383.47 253383.47 49.089097 49.089097 Loop time of 112.976 on 1 procs for 1000 steps with 8000 atoms Performance: 0.765 ns/day, 31.382 hours/ns, 8.851 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.21 | 111.21 | 111.21 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21938 | 0.21938 | 0.21938 | 0.0 | 0.19 Output | 0.00052927 | 0.00052927 | 0.00052927 | 0.0 | 0.00 Modify | 1.3754 | 1.3754 | 1.3754 | 0.0 | 1.22 Other | | 0.1662 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288342.0 ave 288342 max 288342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288342 Ave neighs/atom = 36.042750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.318448403971, Press = 1.30034956309376 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -25145.842 -25145.842 -25439.787 -25439.787 284.29252 284.29252 253383.47 253383.47 49.089097 49.089097 16000 -25145.997 -25145.997 -25447.471 -25447.471 291.57498 291.57498 253502.95 253502.95 -153.44925 -153.44925 Loop time of 112.231 on 1 procs for 1000 steps with 8000 atoms Performance: 0.770 ns/day, 31.175 hours/ns, 8.910 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 | 110.49 | 110.49 | 110.49 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21453 | 0.21453 | 0.21453 | 0.0 | 0.19 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 1.3591 | 1.3591 | 1.3591 | 0.0 | 1.21 Other | | 0.1649 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288830.0 ave 288830 max 288830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288830 Ave neighs/atom = 36.103750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.219688577826, Press = 0.898669267708801 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -25145.997 -25145.997 -25447.471 -25447.471 291.57498 291.57498 253502.95 253502.95 -153.44925 -153.44925 17000 -25151.013 -25151.013 -25446.527 -25446.527 285.81015 285.81015 253479.81 253479.81 -149.57772 -149.57772 Loop time of 112.691 on 1 procs for 1000 steps with 8000 atoms Performance: 0.767 ns/day, 31.303 hours/ns, 8.874 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.95 | 110.95 | 110.95 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21663 | 0.21663 | 0.21663 | 0.0 | 0.19 Output | 0.00022253 | 0.00022253 | 0.00022253 | 0.0 | 0.00 Modify | 1.3638 | 1.3638 | 1.3638 | 0.0 | 1.21 Other | | 0.1654 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287654.0 ave 287654 max 287654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287654 Ave neighs/atom = 35.956750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.160761507891, Press = 0.921854368126357 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -25151.013 -25151.013 -25446.527 -25446.527 285.81015 285.81015 253479.81 253479.81 -149.57772 -149.57772 18000 -25144.527 -25144.527 -25444.765 -25444.765 290.37952 290.37952 253530.37 253530.37 -201.81417 -201.81417 Loop time of 113.085 on 1 procs for 1000 steps with 8000 atoms Performance: 0.764 ns/day, 31.412 hours/ns, 8.843 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.32 | 111.32 | 111.32 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21804 | 0.21804 | 0.21804 | 0.0 | 0.19 Output | 0.00027258 | 0.00027258 | 0.00027258 | 0.0 | 0.00 Modify | 1.3792 | 1.3792 | 1.3792 | 0.0 | 1.22 Other | | 0.1663 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287864.0 ave 287864 max 287864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287864 Ave neighs/atom = 35.983000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.135349856765, Press = 0.827696264403813 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -25144.527 -25144.527 -25444.765 -25444.765 290.37952 290.37952 253530.37 253530.37 -201.81417 -201.81417 19000 -25144.707 -25144.707 -25442.007 -25442.007 287.53806 287.53806 253681.49 253681.49 -464.47817 -464.47817 Loop time of 112.828 on 1 procs for 1000 steps with 8000 atoms Performance: 0.766 ns/day, 31.341 hours/ns, 8.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.08 | 111.08 | 111.08 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21455 | 0.21455 | 0.21455 | 0.0 | 0.19 Output | 0.00028178 | 0.00028178 | 0.00028178 | 0.0 | 0.00 Modify | 1.3697 | 1.3697 | 1.3697 | 0.0 | 1.21 Other | | 0.1652 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288186.0 ave 288186 max 288186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288186 Ave neighs/atom = 36.023250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.154162235983, Press = 0.575183281525824 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -25144.707 -25144.707 -25442.007 -25442.007 287.53806 287.53806 253681.49 253681.49 -464.47817 -464.47817 20000 -25139.12 -25139.12 -25444.668 -25444.668 295.51529 295.51529 253701.69 253701.69 -475.77633 -475.77633 Loop time of 111.639 on 1 procs for 1000 steps with 8000 atoms Performance: 0.774 ns/day, 31.011 hours/ns, 8.957 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.91 | 109.91 | 109.91 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21615 | 0.21615 | 0.21615 | 0.0 | 0.19 Output | 0.00028074 | 0.00028074 | 0.00028074 | 0.0 | 0.00 Modify | 1.3505 | 1.3505 | 1.3505 | 0.0 | 1.21 Other | | 0.1648 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287988.0 ave 287988 max 287988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287988 Ave neighs/atom = 35.998500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.166051401833, Press = 0.205721946465369 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -25139.12 -25139.12 -25444.668 -25444.668 295.51529 295.51529 253701.69 253701.69 -475.77633 -475.77633 21000 -25151.72 -25151.72 -25447.626 -25447.626 286.18944 286.18944 253563.92 253563.92 -283.67538 -283.67538 Loop time of 112.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.765 ns/day, 31.361 hours/ns, 8.857 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.14 | 111.14 | 111.14 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21608 | 0.21608 | 0.21608 | 0.0 | 0.19 Output | 0.00022271 | 0.00022271 | 0.00022271 | 0.0 | 0.00 Modify | 1.3741 | 1.3741 | 1.3741 | 0.0 | 1.22 Other | | 0.1667 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287612.0 ave 287612 max 287612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287612 Ave neighs/atom = 35.951500 Neighbor list builds = 0 Dangerous builds = 0 253411.89238808 LAMMPS calculation completed