LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.8890873 3.8890873 3.8890873 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (38.890873 38.890873 38.890873) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (38.890873 38.890873 38.890873) create_atoms CPU = 0.005 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 58822.4450444068 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_307252285625_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15467.791 -15467.791 -15640 -15640 333.15 333.15 58822.445 58822.445 3127.0321 3127.0321 1000 -15299.786 -15299.786 -15472.367 -15472.367 333.86891 333.86891 59667.766 59667.766 -1371.4511 -1371.4511 Loop time of 195.538 on 1 procs for 1000 steps with 4000 atoms Performance: 0.442 ns/day, 54.316 hours/ns, 5.114 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 | 194.58 | 194.58 | 194.58 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15292 | 0.15292 | 0.15292 | 0.0 | 0.08 Output | 0.00022592 | 0.00022592 | 0.00022592 | 0.0 | 0.00 Modify | 0.70103 | 0.70103 | 0.70103 | 0.0 | 0.36 Other | | 0.101 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15299.786 -15299.786 -15472.367 -15472.367 333.86891 333.86891 59667.766 59667.766 -1371.4511 -1371.4511 2000 -15301.197 -15301.197 -15467.846 -15467.846 322.3942 322.3942 59551.777 59551.777 2799.825 2799.825 Loop time of 212.488 on 1 procs for 1000 steps with 4000 atoms Performance: 0.407 ns/day, 59.024 hours/ns, 4.706 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 | 211.5 | 211.5 | 211.5 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15547 | 0.15547 | 0.15547 | 0.0 | 0.07 Output | 0.00021783 | 0.00021783 | 0.00021783 | 0.0 | 0.00 Modify | 0.72816 | 0.72816 | 0.72816 | 0.0 | 0.34 Other | | 0.1027 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312006.0 ave 312006 max 312006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312006 Ave neighs/atom = 78.001500 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15301.197 -15301.197 -15467.846 -15467.846 322.3942 322.3942 59551.777 59551.777 2799.825 2799.825 3000 -15309.833 -15309.833 -15474.921 -15474.921 319.37451 319.37451 59633.411 59633.411 -631.90317 -631.90317 Loop time of 216.713 on 1 procs for 1000 steps with 4000 atoms Performance: 0.399 ns/day, 60.198 hours/ns, 4.614 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 | 215.7 | 215.7 | 215.7 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15818 | 0.15818 | 0.15818 | 0.0 | 0.07 Output | 0.00021727 | 0.00021727 | 0.00021727 | 0.0 | 0.00 Modify | 0.74835 | 0.74835 | 0.74835 | 0.0 | 0.35 Other | | 0.1045 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312030.0 ave 312030 max 312030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312030 Ave neighs/atom = 78.007500 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15309.833 -15309.833 -15474.921 -15474.921 319.37451 319.37451 59633.411 59633.411 -631.90317 -631.90317 4000 -15299.036 -15299.036 -15475.074 -15475.074 340.55771 340.55771 59618.988 59618.988 108.30408 108.30408 Loop time of 209.582 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.217 hours/ns, 4.771 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 | 208.61 | 208.61 | 208.61 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15458 | 0.15458 | 0.15458 | 0.0 | 0.07 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.00 Modify | 0.71476 | 0.71476 | 0.71476 | 0.0 | 0.34 Other | | 0.1024 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312044.0 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011000 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15299.036 -15299.036 -15475.074 -15475.074 340.55771 340.55771 59618.988 59618.988 108.30408 108.30408 5000 -15305.129 -15305.129 -15475.185 -15475.185 328.98523 328.98523 59569.06 59569.06 1400.8808 1400.8808 Loop time of 212.051 on 1 procs for 1000 steps with 4000 atoms Performance: 0.407 ns/day, 58.903 hours/ns, 4.716 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 | 211.08 | 211.08 | 211.08 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15343 | 0.15343 | 0.15343 | 0.0 | 0.07 Output | 0.0001797 | 0.0001797 | 0.0001797 | 0.0 | 0.00 Modify | 0.71842 | 0.71842 | 0.71842 | 0.0 | 0.34 Other | | 0.1032 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312034.0 ave 312034 max 312034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312034 Ave neighs/atom = 78.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 330.9377657813, Press = -578.715338253117 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15305.129 -15305.129 -15475.185 -15475.185 328.98523 328.98523 59569.06 59569.06 1400.8808 1400.8808 6000 -15303.445 -15303.445 -15474.807 -15474.807 331.51131 331.51131 59660.977 59660.977 -1527.9007 -1527.9007 Loop time of 214.866 on 1 procs for 1000 steps with 4000 atoms Performance: 0.402 ns/day, 59.685 hours/ns, 4.654 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 | 213.84 | 213.84 | 213.84 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15815 | 0.15815 | 0.15815 | 0.0 | 0.07 Output | 0.00022276 | 0.00022276 | 0.00022276 | 0.0 | 0.00 Modify | 0.76659 | 0.76659 | 0.76659 | 0.0 | 0.36 Other | | 0.1039 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312044.0 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.5991922707, Press = -57.5250919315683 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15303.445 -15303.445 -15474.807 -15474.807 331.51131 331.51131 59660.977 59660.977 -1527.9007 -1527.9007 7000 -15302.365 -15302.365 -15477.067 -15477.067 337.97102 337.97102 59608.922 59608.922 5.3647568 5.3647568 Loop time of 212.584 on 1 procs for 1000 steps with 4000 atoms Performance: 0.406 ns/day, 59.051 hours/ns, 4.704 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 | 211.57 | 211.57 | 211.57 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15675 | 0.15675 | 0.15675 | 0.0 | 0.07 Output | 0.00022796 | 0.00022796 | 0.00022796 | 0.0 | 0.00 Modify | 0.75199 | 0.75199 | 0.75199 | 0.0 | 0.35 Other | | 0.1024 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312018.0 ave 312018 max 312018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312018 Ave neighs/atom = 78.004500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.123920523111, Press = -16.7585403343577 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15302.365 -15302.365 -15477.067 -15477.067 337.97102 337.97102 59608.922 59608.922 5.3647568 5.3647568 8000 -15305.111 -15305.111 -15479.362 -15479.362 337.10094 337.10094 59604.812 59604.812 -99.16316 -99.16316 Loop time of 213.203 on 1 procs for 1000 steps with 4000 atoms Performance: 0.405 ns/day, 59.223 hours/ns, 4.690 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 | 212.19 | 212.19 | 212.19 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15703 | 0.15703 | 0.15703 | 0.0 | 0.07 Output | 0.00018023 | 0.00018023 | 0.00018023 | 0.0 | 0.00 Modify | 0.75382 | 0.75382 | 0.75382 | 0.0 | 0.35 Other | | 0.103 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312042.0 ave 312042 max 312042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312042 Ave neighs/atom = 78.010500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.431185454057, Press = -28.5053893537598 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15305.111 -15305.111 -15479.362 -15479.362 337.10094 337.10094 59604.812 59604.812 -99.16316 -99.16316 9000 -15299.637 -15299.637 -15473.465 -15473.465 336.28116 336.28116 59636.038 59636.038 -245.26028 -245.26028 Loop time of 211.782 on 1 procs for 1000 steps with 4000 atoms Performance: 0.408 ns/day, 58.828 hours/ns, 4.722 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 | 210.78 | 210.78 | 210.78 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15502 | 0.15502 | 0.15502 | 0.0 | 0.07 Output | 0.00017933 | 0.00017933 | 0.00017933 | 0.0 | 0.00 Modify | 0.7422 | 0.7422 | 0.7422 | 0.0 | 0.35 Other | | 0.1028 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312042.0 ave 312042 max 312042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312042 Ave neighs/atom = 78.010500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.773295841229, Press = -9.17086486306865 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15299.637 -15299.637 -15473.465 -15473.465 336.28116 336.28116 59636.038 59636.038 -245.26028 -245.26028 10000 -15304.142 -15304.142 -15476.114 -15476.114 332.69076 332.69076 59561.789 59561.789 1706.4991 1706.4991 Loop time of 209.865 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.296 hours/ns, 4.765 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 | 208.87 | 208.87 | 208.87 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15507 | 0.15507 | 0.15507 | 0.0 | 0.07 Output | 0.00025461 | 0.00025461 | 0.00025461 | 0.0 | 0.00 Modify | 0.74035 | 0.74035 | 0.74035 | 0.0 | 0.35 Other | | 0.1022 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312020.0 ave 312020 max 312020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312020 Ave neighs/atom = 78.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.894136862241, Press = -4.25104547812674 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15304.142 -15304.142 -15476.114 -15476.114 332.69076 332.69076 59561.789 59561.789 1706.4991 1706.4991 11000 -15308.033 -15308.033 -15477.213 -15477.213 327.28856 327.28856 59584.1 59584.1 650.24414 650.24414 Loop time of 212.938 on 1 procs for 1000 steps with 4000 atoms Performance: 0.406 ns/day, 59.149 hours/ns, 4.696 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 | 211.93 | 211.93 | 211.93 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15763 | 0.15763 | 0.15763 | 0.0 | 0.07 Output | 0.00021781 | 0.00021781 | 0.00021781 | 0.0 | 0.00 Modify | 0.75264 | 0.75264 | 0.75264 | 0.0 | 0.35 Other | | 0.1025 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312052.0 ave 312052 max 312052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312052 Ave neighs/atom = 78.013000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.970886531003, Press = -12.7945861388099 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15308.033 -15308.033 -15477.213 -15477.213 327.28856 327.28856 59584.1 59584.1 650.24414 650.24414 12000 -15309.321 -15309.321 -15475.826 -15475.826 322.11372 322.11372 59648.476 59648.476 -1226.0196 -1226.0196 Loop time of 212.545 on 1 procs for 1000 steps with 4000 atoms Performance: 0.407 ns/day, 59.040 hours/ns, 4.705 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 | 211.53 | 211.53 | 211.53 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15659 | 0.15659 | 0.15659 | 0.0 | 0.07 Output | 0.00017893 | 0.00017893 | 0.00017893 | 0.0 | 0.00 Modify | 0.75264 | 0.75264 | 0.75264 | 0.0 | 0.35 Other | | 0.1033 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311972.0 ave 311972 max 311972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311972 Ave neighs/atom = 77.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.786745930765, Press = -13.2042352192174 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15309.321 -15309.321 -15475.826 -15475.826 322.11372 322.11372 59648.476 59648.476 -1226.0196 -1226.0196 13000 -15303.584 -15303.584 -15475.325 -15475.325 332.24372 332.24372 59652.165 59652.165 -1017.1531 -1017.1531 Loop time of 210.351 on 1 procs for 1000 steps with 4000 atoms Performance: 0.411 ns/day, 58.431 hours/ns, 4.754 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 | 209.35 | 209.35 | 209.35 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15636 | 0.15636 | 0.15636 | 0.0 | 0.07 Output | 0.00017865 | 0.00017865 | 0.00017865 | 0.0 | 0.00 Modify | 0.74342 | 0.74342 | 0.74342 | 0.0 | 0.35 Other | | 0.103 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312044.0 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.562621988864, Press = -3.66328712571083 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15303.584 -15303.584 -15475.325 -15475.325 332.24372 332.24372 59652.165 59652.165 -1017.1531 -1017.1531 14000 -15298.483 -15298.483 -15473.097 -15473.097 337.80288 337.80288 59566.521 59566.521 2013.9251 2013.9251 Loop time of 207.201 on 1 procs for 1000 steps with 4000 atoms Performance: 0.417 ns/day, 57.556 hours/ns, 4.826 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 | 206.22 | 206.22 | 206.22 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15389 | 0.15389 | 0.15389 | 0.0 | 0.07 Output | 0.00017987 | 0.00017987 | 0.00017987 | 0.0 | 0.00 Modify | 0.7303 | 0.7303 | 0.7303 | 0.0 | 0.35 Other | | 0.1009 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311984.0 ave 311984 max 311984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311984 Ave neighs/atom = 77.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.447811576218, Press = -3.67783660477967 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15298.483 -15298.483 -15473.097 -15473.097 337.80288 337.80288 59566.521 59566.521 2013.9251 2013.9251 15000 -15304.955 -15304.955 -15473.304 -15473.304 325.68128 325.68128 59627.774 59627.774 -229.88617 -229.88617 Loop time of 206.364 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.323 hours/ns, 4.846 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 | 205.38 | 205.38 | 205.38 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1528 | 0.1528 | 0.1528 | 0.0 | 0.07 Output | 0.00052041 | 0.00052041 | 0.00052041 | 0.0 | 0.00 Modify | 0.72715 | 0.72715 | 0.72715 | 0.0 | 0.35 Other | | 0.1013 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312088.0 ave 312088 max 312088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312088 Ave neighs/atom = 78.022000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.585025590278, Press = -6.65943091885791 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15304.955 -15304.955 -15473.304 -15473.304 325.68128 325.68128 59627.774 59627.774 -229.88617 -229.88617 16000 -15301.802 -15301.802 -15474.834 -15474.834 334.74211 334.74211 59655.557 59655.557 -1183.5091 -1183.5091 Loop time of 209.371 on 1 procs for 1000 steps with 4000 atoms Performance: 0.413 ns/day, 58.159 hours/ns, 4.776 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 | 208.38 | 208.38 | 208.38 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15513 | 0.15513 | 0.15513 | 0.0 | 0.07 Output | 0.00017877 | 0.00017877 | 0.00017877 | 0.0 | 0.00 Modify | 0.73501 | 0.73501 | 0.73501 | 0.0 | 0.35 Other | | 0.1021 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312040.0 ave 312040 max 312040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312040 Ave neighs/atom = 78.010000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.686687804768, Press = -0.0629848606227304 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15301.802 -15301.802 -15474.834 -15474.834 334.74211 334.74211 59655.557 59655.557 -1183.5091 -1183.5091 17000 -15304.572 -15304.572 -15477.203 -15477.203 333.96569 333.96569 59563.812 59563.812 1526.8521 1526.8521 Loop time of 210.415 on 1 procs for 1000 steps with 4000 atoms Performance: 0.411 ns/day, 58.449 hours/ns, 4.753 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 | 209.42 | 209.42 | 209.42 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1546 | 0.1546 | 0.1546 | 0.0 | 0.07 Output | 0.00017759 | 0.00017759 | 0.00017759 | 0.0 | 0.00 Modify | 0.73395 | 0.73395 | 0.73395 | 0.0 | 0.35 Other | | 0.1014 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312064.0 ave 312064 max 312064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312064 Ave neighs/atom = 78.016000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.636212388642, Press = -0.184831870719767 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15304.572 -15304.572 -15477.203 -15477.203 333.96569 333.96569 59563.812 59563.812 1526.8521 1526.8521 18000 -15298.923 -15298.923 -15473.52 -15473.52 337.76876 337.76876 59605.719 59605.719 579.39868 579.39868 Loop time of 211.105 on 1 procs for 1000 steps with 4000 atoms Performance: 0.409 ns/day, 58.640 hours/ns, 4.737 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 | 210.11 | 210.11 | 210.11 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15672 | 0.15672 | 0.15672 | 0.0 | 0.07 Output | 0.0002481 | 0.0002481 | 0.0002481 | 0.0 | 0.00 Modify | 0.73944 | 0.73944 | 0.73944 | 0.0 | 0.35 Other | | 0.1024 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312058.0 ave 312058 max 312058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312058 Ave neighs/atom = 78.014500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.763407734561, Press = -4.09085426292889 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15298.923 -15298.923 -15473.52 -15473.52 337.76876 337.76876 59605.719 59605.719 579.39868 579.39868 19000 -15301.215 -15301.215 -15475.571 -15475.571 337.30376 337.30376 59668.698 59668.698 -1706.051 -1706.051 Loop time of 211.962 on 1 procs for 1000 steps with 4000 atoms Performance: 0.408 ns/day, 58.878 hours/ns, 4.718 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 | 210.95 | 210.95 | 210.95 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15715 | 0.15715 | 0.15715 | 0.0 | 0.07 Output | 0.00017586 | 0.00017586 | 0.00017586 | 0.0 | 0.00 Modify | 0.75334 | 0.75334 | 0.75334 | 0.0 | 0.36 Other | | 0.1032 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312042.0 ave 312042 max 312042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312042 Ave neighs/atom = 78.010500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.702978110963, Press = -5.26385523974513 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15301.215 -15301.215 -15475.571 -15475.571 337.30376 337.30376 59668.698 59668.698 -1706.051 -1706.051 20000 -15308.661 -15308.661 -15477.23 -15477.23 326.1071 326.1071 59618.538 59618.538 -361.74646 -361.74646 Loop time of 209.623 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.229 hours/ns, 4.770 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 | 208.63 | 208.63 | 208.63 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15485 | 0.15485 | 0.15485 | 0.0 | 0.07 Output | 0.0001783 | 0.0001783 | 0.0001783 | 0.0 | 0.00 Modify | 0.7391 | 0.7391 | 0.7391 | 0.0 | 0.35 Other | | 0.1025 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312014.0 ave 312014 max 312014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312014 Ave neighs/atom = 78.003500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.567333415085, Press = -2.24695190816889 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15308.661 -15308.661 -15477.23 -15477.23 326.1071 326.1071 59618.538 59618.538 -361.74646 -361.74646 21000 -15305.102 -15305.102 -15474.906 -15474.906 328.49691 328.49691 59587.695 59587.695 947.72571 947.72571 Loop time of 209.671 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.242 hours/ns, 4.769 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 | 208.68 | 208.68 | 208.68 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15467 | 0.15467 | 0.15467 | 0.0 | 0.07 Output | 0.00018028 | 0.00018028 | 0.00018028 | 0.0 | 0.00 Modify | 0.73292 | 0.73292 | 0.73292 | 0.0 | 0.35 Other | | 0.1017 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312046.0 ave 312046 max 312046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312046 Ave neighs/atom = 78.011500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.569546512572, Press = -0.494950968748393 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15305.102 -15305.102 -15474.906 -15474.906 328.49691 328.49691 59587.695 59587.695 947.72571 947.72571 22000 -15304.734 -15304.734 -15475.962 -15475.962 331.25207 331.25207 59584.734 59584.734 939.95364 939.95364 Loop time of 210.443 on 1 procs for 1000 steps with 4000 atoms Performance: 0.411 ns/day, 58.456 hours/ns, 4.752 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 | 209.45 | 209.45 | 209.45 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15449 | 0.15449 | 0.15449 | 0.0 | 0.07 Output | 0.0002505 | 0.0002505 | 0.0002505 | 0.0 | 0.00 Modify | 0.73983 | 0.73983 | 0.73983 | 0.0 | 0.35 Other | | 0.1021 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312006.0 ave 312006 max 312006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312006 Ave neighs/atom = 78.001500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.6533576769, Press = -3.56427107889807 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15304.734 -15304.734 -15475.962 -15475.962 331.25207 331.25207 59584.734 59584.734 939.95364 939.95364 23000 -15307.071 -15307.071 -15477.007 -15477.007 328.75167 328.75167 59634.699 59634.699 -818.55219 -818.55219 Loop time of 207.143 on 1 procs for 1000 steps with 4000 atoms Performance: 0.417 ns/day, 57.540 hours/ns, 4.828 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 | 206.16 | 206.16 | 206.16 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15322 | 0.15322 | 0.15322 | 0.0 | 0.07 Output | 0.00022096 | 0.00022096 | 0.00022096 | 0.0 | 0.00 Modify | 0.72865 | 0.72865 | 0.72865 | 0.0 | 0.35 Other | | 0.1023 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312070.0 ave 312070 max 312070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312070 Ave neighs/atom = 78.017500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.66241053999, Press = -2.66381363342356 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15307.071 -15307.071 -15477.007 -15477.007 328.75167 328.75167 59634.699 59634.699 -818.55219 -818.55219 24000 -15302.732 -15302.732 -15475.423 -15475.423 334.0824 334.0824 59639.061 59639.061 -839.25722 -839.25722 Loop time of 211.392 on 1 procs for 1000 steps with 4000 atoms Performance: 0.409 ns/day, 58.720 hours/ns, 4.731 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 | 210.39 | 210.39 | 210.39 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1551 | 0.1551 | 0.1551 | 0.0 | 0.07 Output | 0.00017862 | 0.00017862 | 0.00017862 | 0.0 | 0.00 Modify | 0.74365 | 0.74365 | 0.74365 | 0.0 | 0.35 Other | | 0.1024 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312040.0 ave 312040 max 312040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312040 Ave neighs/atom = 78.010000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.65556772224, Press = -1.23892008675024 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15302.732 -15302.732 -15475.423 -15475.423 334.0824 334.0824 59639.061 59639.061 -839.25722 -839.25722 25000 -15303.233 -15303.233 -15477.186 -15477.186 336.52479 336.52479 59618.332 59618.332 -234.50042 -234.50042 Loop time of 208.451 on 1 procs for 1000 steps with 4000 atoms Performance: 0.414 ns/day, 57.903 hours/ns, 4.797 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 | 207.46 | 207.46 | 207.46 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15487 | 0.15487 | 0.15487 | 0.0 | 0.07 Output | 0.0001774 | 0.0001774 | 0.0001774 | 0.0 | 0.00 Modify | 0.73594 | 0.73594 | 0.73594 | 0.0 | 0.35 Other | | 0.1015 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312008.0 ave 312008 max 312008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312008 Ave neighs/atom = 78.002000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.626028866845, Press = -1.2135663807129 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15303.233 -15303.233 -15477.186 -15477.186 336.52479 336.52479 59618.332 59618.332 -234.50042 -234.50042 26000 -15307.848 -15307.848 -15477.81 -15477.81 328.80286 328.80286 59530.17 59530.17 2446.6911 2446.6911 Loop time of 210.936 on 1 procs for 1000 steps with 4000 atoms Performance: 0.410 ns/day, 58.593 hours/ns, 4.741 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 | 209.93 | 209.93 | 209.93 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15474 | 0.15474 | 0.15474 | 0.0 | 0.07 Output | 0.00017624 | 0.00017624 | 0.00017624 | 0.0 | 0.00 Modify | 0.74436 | 0.74436 | 0.74436 | 0.0 | 0.35 Other | | 0.1028 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312014.0 ave 312014 max 312014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312014 Ave neighs/atom = 78.003500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.647347345111, Press = -1.36086264831433 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15307.848 -15307.848 -15477.81 -15477.81 328.80286 328.80286 59530.17 59530.17 2446.6911 2446.6911 27000 -15302.311 -15302.311 -15477.52 -15477.52 338.95378 338.95378 59607.657 59607.657 161.82852 161.82852 Loop time of 211.428 on 1 procs for 1000 steps with 4000 atoms Performance: 0.409 ns/day, 58.730 hours/ns, 4.730 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 | 210.42 | 210.42 | 210.42 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15625 | 0.15625 | 0.15625 | 0.0 | 0.07 Output | 0.00017893 | 0.00017893 | 0.00017893 | 0.0 | 0.00 Modify | 0.74734 | 0.74734 | 0.74734 | 0.0 | 0.35 Other | | 0.103 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312050.0 ave 312050 max 312050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312050 Ave neighs/atom = 78.012500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.511911763784, Press = -4.09910172238261 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15302.311 -15302.311 -15477.52 -15477.52 338.95378 338.95378 59607.657 59607.657 161.82852 161.82852 28000 -15306.485 -15306.485 -15477.703 -15477.703 331.23258 331.23258 59657.353 59657.353 -1524.8765 -1524.8765 Loop time of 209.95 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.319 hours/ns, 4.763 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 | 208.95 | 208.95 | 208.95 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15339 | 0.15339 | 0.15339 | 0.0 | 0.07 Output | 0.00018257 | 0.00018257 | 0.00018257 | 0.0 | 0.00 Modify | 0.73955 | 0.73955 | 0.73955 | 0.0 | 0.35 Other | | 0.1027 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312038.0 ave 312038 max 312038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312038 Ave neighs/atom = 78.009500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.468297093097, Press = -2.37834269771953 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15306.485 -15306.485 -15477.703 -15477.703 331.23258 331.23258 59657.353 59657.353 -1524.8765 -1524.8765 29000 -15298.596 -15298.596 -15473.19 -15473.19 337.76344 337.76344 59618.199 59618.199 259.75095 259.75095 Loop time of 210.532 on 1 procs for 1000 steps with 4000 atoms Performance: 0.410 ns/day, 58.481 hours/ns, 4.750 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 | 209.53 | 209.53 | 209.53 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15502 | 0.15502 | 0.15502 | 0.0 | 0.07 Output | 0.00018337 | 0.00018337 | 0.00018337 | 0.0 | 0.00 Modify | 0.74064 | 0.74064 | 0.74064 | 0.0 | 0.35 Other | | 0.1016 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312046.0 ave 312046 max 312046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312046 Ave neighs/atom = 78.011500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.486989193036, Press = -0.870310944810984 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15298.596 -15298.596 -15473.19 -15473.19 337.76344 337.76344 59618.199 59618.199 259.75095 259.75095 30000 -15308.73 -15308.73 -15475.504 -15475.504 322.63638 322.63638 59574.874 59574.874 1228.9603 1228.9603 Loop time of 209.072 on 1 procs for 1000 steps with 4000 atoms Performance: 0.413 ns/day, 58.076 hours/ns, 4.783 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 | 208.08 | 208.08 | 208.08 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.155 | 0.155 | 0.155 | 0.0 | 0.07 Output | 0.00022348 | 0.00022348 | 0.00022348 | 0.0 | 0.00 Modify | 0.73403 | 0.73403 | 0.73403 | 0.0 | 0.35 Other | | 0.1016 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311998.0 ave 311998 max 311998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311998 Ave neighs/atom = 77.999500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.477213038265, Press = -1.71644064327966 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15308.73 -15308.73 -15475.504 -15475.504 322.63638 322.63638 59574.874 59574.874 1228.9603 1228.9603 31000 -15300.744 -15300.744 -15471.668 -15471.668 330.66476 330.66476 59604.716 59604.716 910.33179 910.33179 Loop time of 205.159 on 1 procs for 1000 steps with 4000 atoms Performance: 0.421 ns/day, 56.989 hours/ns, 4.874 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 | 204.19 | 204.19 | 204.19 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15164 | 0.15164 | 0.15164 | 0.0 | 0.07 Output | 0.00017758 | 0.00017758 | 0.00017758 | 0.0 | 0.00 Modify | 0.71724 | 0.71724 | 0.71724 | 0.0 | 0.35 Other | | 0.1011 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312066.0 ave 312066 max 312066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312066 Ave neighs/atom = 78.016500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.448655236082, Press = -1.9329492035688 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15300.744 -15300.744 -15471.668 -15471.668 330.66476 330.66476 59604.716 59604.716 910.33179 910.33179 32000 -15300.317 -15300.317 -15476.565 -15476.565 340.9626 340.9626 59648.095 59648.095 -1042.7773 -1042.7773 Loop time of 206.863 on 1 procs for 1000 steps with 4000 atoms Performance: 0.418 ns/day, 57.462 hours/ns, 4.834 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 | 205.89 | 205.89 | 205.89 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15136 | 0.15136 | 0.15136 | 0.0 | 0.07 Output | 0.00017726 | 0.00017726 | 0.00017726 | 0.0 | 0.00 Modify | 0.72171 | 0.72171 | 0.72171 | 0.0 | 0.35 Other | | 0.1013 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312062.0 ave 312062 max 312062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312062 Ave neighs/atom = 78.015500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.419236478019, Press = -2.94777754494301 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15300.317 -15300.317 -15476.565 -15476.565 340.9626 340.9626 59648.095 59648.095 -1042.7773 -1042.7773 33000 -15304.426 -15304.426 -15475.328 -15475.328 330.62111 330.62111 59627.696 59627.696 -394.82753 -394.82753 Loop time of 209.235 on 1 procs for 1000 steps with 4000 atoms Performance: 0.413 ns/day, 58.121 hours/ns, 4.779 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 | 208.24 | 208.24 | 208.24 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15488 | 0.15488 | 0.15488 | 0.0 | 0.07 Output | 0.00017317 | 0.00017317 | 0.00017317 | 0.0 | 0.00 Modify | 0.73808 | 0.73808 | 0.73808 | 0.0 | 0.35 Other | | 0.1019 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312032.0 ave 312032 max 312032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312032 Ave neighs/atom = 78.008000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.448156636648, Press = -1.36049847390369 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15304.426 -15304.426 -15475.328 -15475.328 330.62111 330.62111 59627.696 59627.696 -394.82753 -394.82753 34000 -15304.451 -15304.451 -15475.977 -15475.977 331.82786 331.82786 59588.306 59588.306 737.24685 737.24685 Loop time of 208.776 on 1 procs for 1000 steps with 4000 atoms Performance: 0.414 ns/day, 57.993 hours/ns, 4.790 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 | 207.79 | 207.79 | 207.79 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15372 | 0.15372 | 0.15372 | 0.0 | 0.07 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.73331 | 0.73331 | 0.73331 | 0.0 | 0.35 Other | | 0.1026 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312028.0 ave 312028 max 312028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312028 Ave neighs/atom = 78.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.432657627979, Press = -1.4433781699412 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15304.451 -15304.451 -15475.977 -15475.977 331.82786 331.82786 59588.306 59588.306 737.24685 737.24685 35000 -15308.029 -15308.029 -15476.623 -15476.623 326.15673 326.15673 59597.387 59597.387 465.55556 465.55556 Loop time of 206.184 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.273 hours/ns, 4.850 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 | 205.21 | 205.21 | 205.21 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1522 | 0.1522 | 0.1522 | 0.0 | 0.07 Output | 0.00017656 | 0.00017656 | 0.00017656 | 0.0 | 0.00 Modify | 0.71824 | 0.71824 | 0.71824 | 0.0 | 0.35 Other | | 0.101 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312042.0 ave 312042 max 312042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312042 Ave neighs/atom = 78.010500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.345188115691, Press = -1.58534286957079 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15308.029 -15308.029 -15476.623 -15476.623 326.15673 326.15673 59597.387 59597.387 465.55556 465.55556 36000 -15304.691 -15304.691 -15477.443 -15477.443 334.20157 334.20157 59607.859 59607.859 31.242479 31.242479 Loop time of 206.266 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.296 hours/ns, 4.848 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 | 205.3 | 205.3 | 205.3 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15117 | 0.15117 | 0.15117 | 0.0 | 0.07 Output | 0.00017676 | 0.00017676 | 0.00017676 | 0.0 | 0.00 Modify | 0.71528 | 0.71528 | 0.71528 | 0.0 | 0.35 Other | | 0.101 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312012.0 ave 312012 max 312012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312012 Ave neighs/atom = 78.003000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.310546795561, Press = -1.64108252104675 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15304.691 -15304.691 -15477.443 -15477.443 334.20157 334.20157 59607.859 59607.859 31.242479 31.242479 37000 -15304.278 -15304.278 -15474.268 -15474.268 328.85673 328.85673 59623.463 59623.463 -190.34554 -190.34554 Loop time of 209.493 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.193 hours/ns, 4.773 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 | 208.5 | 208.5 | 208.5 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15345 | 0.15345 | 0.15345 | 0.0 | 0.07 Output | 0.00024478 | 0.00024478 | 0.00024478 | 0.0 | 0.00 Modify | 0.7356 | 0.7356 | 0.7356 | 0.0 | 0.35 Other | | 0.1025 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312068.0 ave 312068 max 312068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312068 Ave neighs/atom = 78.017000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.257624739588, Press = -1.31295210439643 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15304.278 -15304.278 -15474.268 -15474.268 328.85673 328.85673 59623.463 59623.463 -190.34554 -190.34554 38000 -15305.996 -15305.996 -15478.142 -15478.142 333.0275 333.0275 59610.173 59610.173 14.810207 14.810207 Loop time of 202.812 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.337 hours/ns, 4.931 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 | 201.85 | 201.85 | 201.85 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15068 | 0.15068 | 0.15068 | 0.0 | 0.07 Output | 0.0001784 | 0.0001784 | 0.0001784 | 0.0 | 0.00 Modify | 0.70602 | 0.70602 | 0.70602 | 0.0 | 0.35 Other | | 0.1004 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312048.0 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.256921132074, Press = -0.295201075562646 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15305.996 -15305.996 -15478.142 -15478.142 333.0275 333.0275 59610.173 59610.173 14.810207 14.810207 39000 -15306.199 -15306.199 -15477.107 -15477.107 330.63226 330.63226 59576.793 59576.793 1001.9789 1001.9789 Loop time of 208.47 on 1 procs for 1000 steps with 4000 atoms Performance: 0.414 ns/day, 57.908 hours/ns, 4.797 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 | 207.48 | 207.48 | 207.48 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15344 | 0.15344 | 0.15344 | 0.0 | 0.07 Output | 0.00023396 | 0.00023396 | 0.00023396 | 0.0 | 0.00 Modify | 0.73436 | 0.73436 | 0.73436 | 0.0 | 0.35 Other | | 0.1028 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312020.0 ave 312020 max 312020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312020 Ave neighs/atom = 78.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.277685216497, Press = -1.55861764984977 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15306.199 -15306.199 -15477.107 -15477.107 330.63226 330.63226 59576.793 59576.793 1001.9789 1001.9789 40000 -15300.287 -15300.287 -15474.85 -15474.85 337.70458 337.70458 59627.836 59627.836 -371.68706 -371.68706 Loop time of 202.055 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.126 hours/ns, 4.949 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 | 201.1 | 201.1 | 201.1 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14976 | 0.14976 | 0.14976 | 0.0 | 0.07 Output | 0.00023947 | 0.00023947 | 0.00023947 | 0.0 | 0.00 Modify | 0.70034 | 0.70034 | 0.70034 | 0.0 | 0.35 Other | | 0.1008 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312048.0 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.300543623092, Press = -2.41546327692532 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15300.287 -15300.287 -15474.85 -15474.85 337.70458 337.70458 59627.836 59627.836 -371.68706 -371.68706 41000 -15302.602 -15302.602 -15475.945 -15475.945 335.34316 335.34316 59684.305 59684.305 -2168.5326 -2168.5326 Loop time of 206.023 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.228 hours/ns, 4.854 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 | 205.05 | 205.05 | 205.05 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15197 | 0.15197 | 0.15197 | 0.0 | 0.07 Output | 0.00044978 | 0.00044978 | 0.00044978 | 0.0 | 0.00 Modify | 0.71619 | 0.71619 | 0.71619 | 0.0 | 0.35 Other | | 0.1004 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312032.0 ave 312032 max 312032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312032 Ave neighs/atom = 78.008000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.308073051245, Press = -0.994545174677112 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15302.602 -15302.602 -15475.945 -15475.945 335.34316 335.34316 59684.305 59684.305 -2168.5326 -2168.5326 42000 -15305.979 -15305.979 -15477.428 -15477.428 331.6809 331.6809 59594.256 59594.256 521.69643 521.69643 Loop time of 208.309 on 1 procs for 1000 steps with 4000 atoms Performance: 0.415 ns/day, 57.864 hours/ns, 4.801 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 | 207.33 | 207.33 | 207.33 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15181 | 0.15181 | 0.15181 | 0.0 | 0.07 Output | 0.00022116 | 0.00022116 | 0.00022116 | 0.0 | 0.00 Modify | 0.72724 | 0.72724 | 0.72724 | 0.0 | 0.35 Other | | 0.1017 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312028.0 ave 312028 max 312028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312028 Ave neighs/atom = 78.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.361962275053, Press = -0.958291699253211 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15305.979 -15305.979 -15477.428 -15477.428 331.6809 331.6809 59594.256 59594.256 521.69643 521.69643 43000 -15302.71 -15302.71 -15477.119 -15477.119 337.4051 337.4051 59601.842 59601.842 296.85222 296.85222 Loop time of 214.608 on 1 procs for 1000 steps with 4000 atoms Performance: 0.403 ns/day, 59.613 hours/ns, 4.660 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 | 213.59 | 213.59 | 213.59 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15773 | 0.15773 | 0.15773 | 0.0 | 0.07 Output | 0.00017909 | 0.00017909 | 0.00017909 | 0.0 | 0.00 Modify | 0.76073 | 0.76073 | 0.76073 | 0.0 | 0.35 Other | | 0.1033 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312008.0 ave 312008 max 312008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312008 Ave neighs/atom = 78.002000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.36419804488, Press = -1.27446813949911 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15302.71 -15302.71 -15477.119 -15477.119 337.4051 337.4051 59601.842 59601.842 296.85222 296.85222 44000 -15309.306 -15309.306 -15480.496 -15480.496 331.17898 331.17898 59578.177 59578.177 599.24309 599.24309 Loop time of 205.873 on 1 procs for 1000 steps with 4000 atoms Performance: 0.420 ns/day, 57.187 hours/ns, 4.857 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 | 204.9 | 204.9 | 204.9 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15258 | 0.15258 | 0.15258 | 0.0 | 0.07 Output | 0.00018273 | 0.00018273 | 0.00018273 | 0.0 | 0.00 Modify | 0.71618 | 0.71618 | 0.71618 | 0.0 | 0.35 Other | | 0.101 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312052.0 ave 312052 max 312052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312052 Ave neighs/atom = 78.013000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.325754164331, Press = -1.33097027610694 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15309.306 -15309.306 -15480.496 -15480.496 331.17898 331.17898 59578.177 59578.177 599.24309 599.24309 45000 -15303.433 -15303.433 -15475.51 -15475.51 332.89418 332.89418 59650.265 59650.265 -1132.1075 -1132.1075 Loop time of 206.709 on 1 procs for 1000 steps with 4000 atoms Performance: 0.418 ns/day, 57.419 hours/ns, 4.838 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 | 205.73 | 205.73 | 205.73 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15251 | 0.15251 | 0.15251 | 0.0 | 0.07 Output | 0.00017545 | 0.00017545 | 0.00017545 | 0.0 | 0.00 Modify | 0.7223 | 0.7223 | 0.7223 | 0.0 | 0.35 Other | | 0.1014 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312074.0 ave 312074 max 312074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312074 Ave neighs/atom = 78.018500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.297510524342, Press = -2.49555760715364 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15303.433 -15303.433 -15475.51 -15475.51 332.89418 332.89418 59650.265 59650.265 -1132.1075 -1132.1075 46000 -15298.987 -15298.987 -15476.538 -15476.538 343.48551 343.48551 59673.779 59673.779 -1914.7265 -1914.7265 Loop time of 210.18 on 1 procs for 1000 steps with 4000 atoms Performance: 0.411 ns/day, 58.383 hours/ns, 4.758 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 | 209.18 | 209.18 | 209.18 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15517 | 0.15517 | 0.15517 | 0.0 | 0.07 Output | 0.00018037 | 0.00018037 | 0.00018037 | 0.0 | 0.00 Modify | 0.74281 | 0.74281 | 0.74281 | 0.0 | 0.35 Other | | 0.1031 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312052.0 ave 312052 max 312052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312052 Ave neighs/atom = 78.013000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.36897657576, Press = -0.734117702514183 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15298.987 -15298.987 -15476.538 -15476.538 343.48551 343.48551 59673.779 59673.779 -1914.7265 -1914.7265 47000 -15304.067 -15304.067 -15473.256 -15473.256 327.30814 327.30814 59601.193 59601.193 675.77731 675.77731 Loop time of 209.742 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.262 hours/ns, 4.768 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 | 208.75 | 208.75 | 208.75 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15414 | 0.15414 | 0.15414 | 0.0 | 0.07 Output | 0.00017573 | 0.00017573 | 0.00017573 | 0.0 | 0.00 Modify | 0.73832 | 0.73832 | 0.73832 | 0.0 | 0.35 Other | | 0.1017 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312048.0 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.384846728226, Press = -1.37768638283677 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15304.067 -15304.067 -15473.256 -15473.256 327.30814 327.30814 59601.193 59601.193 675.77731 675.77731 48000 -15309.04 -15309.04 -15475.843 -15475.843 322.69195 322.69195 59608.387 59608.387 117.36987 117.36987 Loop time of 204.6 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.833 hours/ns, 4.888 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.64 | 203.64 | 203.64 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15106 | 0.15106 | 0.15106 | 0.0 | 0.07 Output | 0.00017554 | 0.00017554 | 0.00017554 | 0.0 | 0.00 Modify | 0.70958 | 0.70958 | 0.70958 | 0.0 | 0.35 Other | | 0.1014 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312034.0 ave 312034 max 312034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312034 Ave neighs/atom = 78.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.363479962445, Press = -0.712976757404507 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15309.04 -15309.04 -15475.843 -15475.843 322.69195 322.69195 59608.387 59608.387 117.36987 117.36987 49000 -15300.127 -15300.127 -15474.7 -15474.7 337.72371 337.72371 59593.392 59593.392 910.21308 910.21308 Loop time of 204.519 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.811 hours/ns, 4.890 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 | 203.55 | 203.55 | 203.55 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1518 | 0.1518 | 0.1518 | 0.0 | 0.07 Output | 0.00017587 | 0.00017587 | 0.00017587 | 0.0 | 0.00 Modify | 0.71234 | 0.71234 | 0.71234 | 0.0 | 0.35 Other | | 0.1012 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312008.0 ave 312008 max 312008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312008 Ave neighs/atom = 78.002000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.349719696603, Press = -1.53336704766949 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -15300.127 -15300.127 -15474.7 -15474.7 337.72371 337.72371 59593.392 59593.392 910.21308 910.21308 50000 -15303.961 -15303.961 -15475.641 -15475.641 332.12595 332.12595 59683.486 59683.486 -2142.1831 -2142.1831 Loop time of 204.787 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.885 hours/ns, 4.883 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 | 203.82 | 203.82 | 203.82 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1505 | 0.1505 | 0.1505 | 0.0 | 0.07 Output | 0.00017656 | 0.00017656 | 0.00017656 | 0.0 | 0.00 Modify | 0.71088 | 0.71088 | 0.71088 | 0.0 | 0.35 Other | | 0.1008 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312076.0 ave 312076 max 312076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312076 Ave neighs/atom = 78.019000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.344478108433, Press = -1.90702150854537 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -15303.961 -15303.961 -15475.641 -15475.641 332.12595 332.12595 59683.486 59683.486 -2142.1831 -2142.1831 51000 -15303.322 -15303.322 -15475.411 -15475.411 332.91837 332.91837 59655.792 59655.792 -1193.0984 -1193.0984 Loop time of 210.571 on 1 procs for 1000 steps with 4000 atoms Performance: 0.410 ns/day, 58.492 hours/ns, 4.749 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 | 209.58 | 209.58 | 209.58 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15523 | 0.15523 | 0.15523 | 0.0 | 0.07 Output | 0.000226 | 0.000226 | 0.000226 | 0.0 | 0.00 Modify | 0.73716 | 0.73716 | 0.73716 | 0.0 | 0.35 Other | | 0.103 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312020.0 ave 312020 max 312020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312020 Ave neighs/atom = 78.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.358793168283, Press = -0.351248507197516 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -15303.322 -15303.322 -15475.411 -15475.411 332.91837 332.91837 59655.792 59655.792 -1193.0984 -1193.0984 52000 -15304.215 -15304.215 -15475.92 -15475.92 332.17548 332.17548 59583.775 59583.775 1109.4351 1109.4351 Loop time of 209.096 on 1 procs for 1000 steps with 4000 atoms Performance: 0.413 ns/day, 58.082 hours/ns, 4.782 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 | 208.1 | 208.1 | 208.1 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15494 | 0.15494 | 0.15494 | 0.0 | 0.07 Output | 0.00022585 | 0.00022585 | 0.00022585 | 0.0 | 0.00 Modify | 0.73864 | 0.73864 | 0.73864 | 0.0 | 0.35 Other | | 0.1033 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312020.0 ave 312020 max 312020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312020 Ave neighs/atom = 78.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.328636081192, Press = -0.728469602740902 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -15304.215 -15304.215 -15475.92 -15475.92 332.17548 332.17548 59583.775 59583.775 1109.4351 1109.4351 53000 -15308.535 -15308.535 -15478.346 -15478.346 328.51103 328.51103 59609.879 59609.879 -120.11368 -120.11368 Loop time of 214.846 on 1 procs for 1000 steps with 4000 atoms Performance: 0.402 ns/day, 59.679 hours/ns, 4.655 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 | 213.82 | 213.82 | 213.82 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15802 | 0.15802 | 0.15802 | 0.0 | 0.07 Output | 0.0002385 | 0.0002385 | 0.0002385 | 0.0 | 0.00 Modify | 0.75918 | 0.75918 | 0.75918 | 0.0 | 0.35 Other | | 0.1041 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312052.0 ave 312052 max 312052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312052 Ave neighs/atom = 78.013000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.29616174982, Press = -1.65335768321139 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -15308.535 -15308.535 -15478.346 -15478.346 328.51103 328.51103 59609.879 59609.879 -120.11368 -120.11368 54000 -15301.386 -15301.386 -15471.463 -15471.463 329.0243 329.0243 59596.184 59596.184 1036.6988 1036.6988 Loop time of 206.354 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.321 hours/ns, 4.846 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 | 205.38 | 205.38 | 205.38 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15197 | 0.15197 | 0.15197 | 0.0 | 0.07 Output | 0.00023004 | 0.00023004 | 0.00023004 | 0.0 | 0.00 Modify | 0.72156 | 0.72156 | 0.72156 | 0.0 | 0.35 Other | | 0.1018 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312040.0 ave 312040 max 312040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312040 Ave neighs/atom = 78.010000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.262489490391, Press = -1.03706888588133 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -15301.386 -15301.386 -15471.463 -15471.463 329.0243 329.0243 59596.184 59596.184 1036.6988 1036.6988 55000 -15308.264 -15308.264 -15475.961 -15475.961 324.42092 324.42092 59600.25 59600.25 416.42004 416.42004 Loop time of 207.636 on 1 procs for 1000 steps with 4000 atoms Performance: 0.416 ns/day, 57.677 hours/ns, 4.816 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 | 206.65 | 206.65 | 206.65 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15463 | 0.15463 | 0.15463 | 0.0 | 0.07 Output | 0.00017807 | 0.00017807 | 0.00017807 | 0.0 | 0.00 Modify | 0.72781 | 0.72781 | 0.72781 | 0.0 | 0.35 Other | | 0.1012 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312030.0 ave 312030 max 312030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312030 Ave neighs/atom = 78.007500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.224662757258, Press = -1.43385131316635 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -15308.264 -15308.264 -15475.961 -15475.961 324.42092 324.42092 59600.25 59600.25 416.42004 416.42004 56000 -15298.322 -15298.322 -15473.523 -15473.523 338.93829 338.93829 59661.569 59661.569 -1214.7109 -1214.7109 Loop time of 207.554 on 1 procs for 1000 steps with 4000 atoms Performance: 0.416 ns/day, 57.654 hours/ns, 4.818 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 | 206.57 | 206.57 | 206.57 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15397 | 0.15397 | 0.15397 | 0.0 | 0.07 Output | 0.00018067 | 0.00018067 | 0.00018067 | 0.0 | 0.00 Modify | 0.72962 | 0.72962 | 0.72962 | 0.0 | 0.35 Other | | 0.1025 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312052.0 ave 312052 max 312052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312052 Ave neighs/atom = 78.013000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.268866935355, Press = -1.27920434223837 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -15298.322 -15298.322 -15473.523 -15473.523 338.93829 338.93829 59661.569 59661.569 -1214.7109 -1214.7109 57000 -15301.74 -15301.74 -15473.856 -15473.856 332.9692 332.9692 59611.256 59611.256 274.25233 274.25233 Loop time of 208.814 on 1 procs for 1000 steps with 4000 atoms Performance: 0.414 ns/day, 58.004 hours/ns, 4.789 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 | 207.83 | 207.83 | 207.83 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1543 | 0.1543 | 0.1543 | 0.0 | 0.07 Output | 0.00017629 | 0.00017629 | 0.00017629 | 0.0 | 0.00 Modify | 0.72999 | 0.72999 | 0.72999 | 0.0 | 0.35 Other | | 0.1027 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312020.0 ave 312020 max 312020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312020 Ave neighs/atom = 78.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.280005872183, Press = -0.428461416243287 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -15301.74 -15301.74 -15473.856 -15473.856 332.9692 332.9692 59611.256 59611.256 274.25233 274.25233 58000 -15311.621 -15311.621 -15479.379 -15479.379 324.54015 324.54015 59548.422 59548.422 1570.8735 1570.8735 Loop time of 209.668 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.241 hours/ns, 4.769 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 | 208.66 | 208.66 | 208.66 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15535 | 0.15535 | 0.15535 | 0.0 | 0.07 Output | 0.00017501 | 0.00017501 | 0.00017501 | 0.0 | 0.00 Modify | 0.7464 | 0.7464 | 0.7464 | 0.0 | 0.36 Other | | 0.1033 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312036.0 ave 312036 max 312036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312036 Ave neighs/atom = 78.009000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.251155463145, Press = -1.21355201617333 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -15311.621 -15311.621 -15479.379 -15479.379 324.54015 324.54015 59548.422 59548.422 1570.8735 1570.8735 59000 -15301.622 -15301.622 -15476.881 -15476.881 339.05114 339.05114 59654.516 59654.516 -1349.8472 -1349.8472 Loop time of 206.929 on 1 procs for 1000 steps with 4000 atoms Performance: 0.418 ns/day, 57.480 hours/ns, 4.833 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 | 205.95 | 205.95 | 205.95 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15376 | 0.15376 | 0.15376 | 0.0 | 0.07 Output | 0.00017939 | 0.00017939 | 0.00017939 | 0.0 | 0.00 Modify | 0.72485 | 0.72485 | 0.72485 | 0.0 | 0.35 Other | | 0.102 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312050.0 ave 312050 max 312050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312050 Ave neighs/atom = 78.012500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.22147837597, Press = -1.4719468855353 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -15301.622 -15301.622 -15476.881 -15476.881 339.05114 339.05114 59654.516 59654.516 -1349.8472 -1349.8472 60000 -15302.967 -15302.967 -15474.753 -15474.753 332.33136 332.33136 59676.503 59676.503 -1930.472 -1930.472 Loop time of 207.987 on 1 procs for 1000 steps with 4000 atoms Performance: 0.415 ns/day, 57.774 hours/ns, 4.808 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 | 207 | 207 | 207 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1529 | 0.1529 | 0.1529 | 0.0 | 0.07 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.73409 | 0.73409 | 0.73409 | 0.0 | 0.35 Other | | 0.1021 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312044.0 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.2139780075, Press = -0.789040352044919 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -15302.967 -15302.967 -15474.753 -15474.753 332.33136 332.33136 59676.503 59676.503 -1930.472 -1930.472 61000 -15302.446 -15302.446 -15477.764 -15477.764 339.16345 339.16345 59581.295 59581.295 837.83084 837.83084 Loop time of 208.87 on 1 procs for 1000 steps with 4000 atoms Performance: 0.414 ns/day, 58.019 hours/ns, 4.788 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 | 207.88 | 207.88 | 207.88 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15464 | 0.15464 | 0.15464 | 0.0 | 0.07 Output | 0.00022419 | 0.00022419 | 0.00022419 | 0.0 | 0.00 Modify | 0.73765 | 0.73765 | 0.73765 | 0.0 | 0.35 Other | | 0.102 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312006.0 ave 312006 max 312006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312006 Ave neighs/atom = 78.001500 Neighbor list builds = 0 Dangerous builds = 0 59615.4694766799 LAMMPS calculation completed