LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0 0 0) to (36.133156 36.133156 36.133156) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (36.133156 36.133156 36.133156) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 47175.6291336593 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_409065472403_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 0 -13987.791 -13987.791 -14160 -14160 333.15 333.15 47175.629 47175.629 3899.0453 3899.0453 1000 -13806.771 -13806.771 -13983.579 -13983.579 342.04825 342.04825 48014.966 48014.966 494.04653 494.04653 Loop time of 36.1499 on 1 procs for 1000 steps with 4000 atoms Performance: 2.390 ns/day, 10.042 hours/ns, 27.663 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.999 | 35.999 | 35.999 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02179 | 0.02179 | 0.02179 | 0.0 | 0.06 Output | 0.00014852 | 0.00014852 | 0.00014852 | 0.0 | 0.00 Modify | 0.11819 | 0.11819 | 0.11819 | 0.0 | 0.33 Other | | 0.01067 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13806.771 -13806.771 -13983.579 -13983.579 342.04825 342.04825 48014.966 48014.966 494.04653 494.04653 2000 -13818.69 -13818.69 -13991.517 -13991.517 334.34412 334.34412 48038.655 48038.655 -1046.8348 -1046.8348 Loop time of 39.0263 on 1 procs for 1000 steps with 4000 atoms Performance: 2.214 ns/day, 10.841 hours/ns, 25.624 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.877 | 38.877 | 38.877 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02175 | 0.02175 | 0.02175 | 0.0 | 0.06 Output | 5.5654e-05 | 5.5654e-05 | 5.5654e-05 | 0.0 | 0.00 Modify | 0.11732 | 0.11732 | 0.11732 | 0.0 | 0.30 Other | | 0.01046 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310486 ave 310486 max 310486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310486 Ave neighs/atom = 77.6215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13818.69 -13818.69 -13991.517 -13991.517 334.34412 334.34412 48038.655 48038.655 -1046.8348 -1046.8348 3000 -13815.169 -13815.169 -13991.258 -13991.258 340.65684 340.65684 48023.876 48023.876 -350.45546 -350.45546 Loop time of 39.1069 on 1 procs for 1000 steps with 4000 atoms Performance: 2.209 ns/day, 10.863 hours/ns, 25.571 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.957 | 38.957 | 38.957 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021688 | 0.021688 | 0.021688 | 0.0 | 0.06 Output | 6.5122e-05 | 6.5122e-05 | 6.5122e-05 | 0.0 | 0.00 Modify | 0.11739 | 0.11739 | 0.11739 | 0.0 | 0.30 Other | | 0.01043 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310694 ave 310694 max 310694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310694 Ave neighs/atom = 77.6735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13815.169 -13815.169 -13991.258 -13991.258 340.65684 340.65684 48023.876 48023.876 -350.45546 -350.45546 4000 -13814.759 -13814.759 -13988.089 -13988.089 335.31915 335.31915 48032.291 48032.291 -376.5443 -376.5443 Loop time of 39.1083 on 1 procs for 1000 steps with 4000 atoms Performance: 2.209 ns/day, 10.863 hours/ns, 25.570 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.959 | 38.959 | 38.959 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021674 | 0.021674 | 0.021674 | 0.0 | 0.06 Output | 6.0243e-05 | 6.0243e-05 | 6.0243e-05 | 0.0 | 0.00 Modify | 0.11732 | 0.11732 | 0.11732 | 0.0 | 0.30 Other | | 0.0104 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310664 ave 310664 max 310664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310664 Ave neighs/atom = 77.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13814.759 -13814.759 -13988.089 -13988.089 335.31915 335.31915 48032.291 48032.291 -376.5443 -376.5443 5000 -13819.694 -13819.694 -13986.761 -13986.761 323.20247 323.20247 48025.151 48025.151 -56.363813 -56.363813 Loop time of 39.0357 on 1 procs for 1000 steps with 4000 atoms Performance: 2.213 ns/day, 10.843 hours/ns, 25.618 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.886 | 38.886 | 38.886 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021636 | 0.021636 | 0.021636 | 0.0 | 0.06 Output | 4.6597e-05 | 4.6597e-05 | 4.6597e-05 | 0.0 | 0.00 Modify | 0.11759 | 0.11759 | 0.11759 | 0.0 | 0.30 Other | | 0.01038 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310600 ave 310600 max 310600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310600 Ave neighs/atom = 77.65 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.700724107042, Press = 165.824947239223 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13819.694 -13819.694 -13986.761 -13986.761 323.20247 323.20247 48025.151 48025.151 -56.363813 -56.363813 6000 -13811.401 -13811.401 -13986.879 -13986.879 339.47483 339.47483 48057.208 48057.208 -763.39654 -763.39654 Loop time of 39.1142 on 1 procs for 1000 steps with 4000 atoms Performance: 2.209 ns/day, 10.865 hours/ns, 25.566 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.961 | 38.961 | 38.961 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021624 | 0.021624 | 0.021624 | 0.0 | 0.06 Output | 4.8812e-05 | 4.8812e-05 | 4.8812e-05 | 0.0 | 0.00 Modify | 0.12107 | 0.12107 | 0.12107 | 0.0 | 0.31 Other | | 0.01047 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310772 ave 310772 max 310772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310772 Ave neighs/atom = 77.693 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.418478340084, Press = 3.0530688346224 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13811.401 -13811.401 -13986.879 -13986.879 339.47483 339.47483 48057.208 48057.208 -763.39654 -763.39654 7000 -13819.65 -13819.65 -13988.463 -13988.463 326.58037 326.58037 48027.822 48027.822 -231.81489 -231.81489 Loop time of 39.0741 on 1 procs for 1000 steps with 4000 atoms Performance: 2.211 ns/day, 10.854 hours/ns, 25.592 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.921 | 38.921 | 38.921 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021735 | 0.021735 | 0.021735 | 0.0 | 0.06 Output | 4.6437e-05 | 4.6437e-05 | 4.6437e-05 | 0.0 | 0.00 Modify | 0.1211 | 0.1211 | 0.1211 | 0.0 | 0.31 Other | | 0.01043 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310722 ave 310722 max 310722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310722 Ave neighs/atom = 77.6805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876306609912, Press = -26.4790337832957 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13819.65 -13819.65 -13988.463 -13988.463 326.58037 326.58037 48027.822 48027.822 -231.81489 -231.81489 8000 -13817.323 -13817.323 -13988.808 -13988.808 331.75022 331.75022 47955.387 47955.387 1691.374 1691.374 Loop time of 39.0657 on 1 procs for 1000 steps with 4000 atoms Performance: 2.212 ns/day, 10.852 hours/ns, 25.598 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.912 | 38.912 | 38.912 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022083 | 0.022083 | 0.022083 | 0.0 | 0.06 Output | 3.5486e-05 | 3.5486e-05 | 3.5486e-05 | 0.0 | 0.00 Modify | 0.12116 | 0.12116 | 0.12116 | 0.0 | 0.31 Other | | 0.01057 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310806 ave 310806 max 310806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310806 Ave neighs/atom = 77.7015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.088049725884, Press = -18.596662780948 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13817.323 -13817.323 -13988.808 -13988.808 331.75022 331.75022 47955.387 47955.387 1691.374 1691.374 9000 -13813.334 -13813.334 -13985.21 -13985.21 332.50654 332.50654 47938.847 47938.847 2704.9855 2704.9855 Loop time of 39.0391 on 1 procs for 1000 steps with 4000 atoms Performance: 2.213 ns/day, 10.844 hours/ns, 25.615 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.885 | 38.885 | 38.885 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02205 | 0.02205 | 0.02205 | 0.0 | 0.06 Output | 4.9323e-05 | 4.9323e-05 | 4.9323e-05 | 0.0 | 0.00 Modify | 0.1211 | 0.1211 | 0.1211 | 0.0 | 0.31 Other | | 0.01055 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310672 ave 310672 max 310672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310672 Ave neighs/atom = 77.668 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.377253382297, Press = 7.674605026662 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13813.334 -13813.334 -13985.21 -13985.21 332.50654 332.50654 47938.847 47938.847 2704.9855 2704.9855 10000 -13815.72 -13815.72 -13989.596 -13989.596 336.37597 336.37597 48011.608 48011.608 138.06986 138.06986 Loop time of 39.1361 on 1 procs for 1000 steps with 4000 atoms Performance: 2.208 ns/day, 10.871 hours/ns, 25.552 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.982 | 38.982 | 38.982 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02195 | 0.02195 | 0.02195 | 0.0 | 0.06 Output | 4.264e-05 | 4.264e-05 | 4.264e-05 | 0.0 | 0.00 Modify | 0.12127 | 0.12127 | 0.12127 | 0.0 | 0.31 Other | | 0.01057 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310686 ave 310686 max 310686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310686 Ave neighs/atom = 77.6715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.646983615798, Press = 7.04273365206755 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13815.72 -13815.72 -13989.596 -13989.596 336.37597 336.37597 48011.608 48011.608 138.06986 138.06986 11000 -13815.342 -13815.342 -13987.204 -13987.204 332.47803 332.47803 48040.925 48040.925 -551.2391 -551.2391 Loop time of 39.0896 on 1 procs for 1000 steps with 4000 atoms Performance: 2.210 ns/day, 10.858 hours/ns, 25.582 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.936 | 38.936 | 38.936 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021966 | 0.021966 | 0.021966 | 0.0 | 0.06 Output | 3.6679e-05 | 3.6679e-05 | 3.6679e-05 | 0.0 | 0.00 Modify | 0.12106 | 0.12106 | 0.12106 | 0.0 | 0.31 Other | | 0.01051 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310822 ave 310822 max 310822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310822 Ave neighs/atom = 77.7055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.418373578185, Press = 5.08558029266403 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13815.342 -13815.342 -13987.204 -13987.204 332.47803 332.47803 48040.925 48040.925 -551.2391 -551.2391 12000 -13820.456 -13820.456 -13987.819 -13987.819 323.77495 323.77495 48042.77 48042.77 -781.89439 -781.89439 Loop time of 39.0388 on 1 procs for 1000 steps with 4000 atoms Performance: 2.213 ns/day, 10.844 hours/ns, 25.616 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.885 | 38.885 | 38.885 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021982 | 0.021982 | 0.021982 | 0.0 | 0.06 Output | 4.9654e-05 | 4.9654e-05 | 4.9654e-05 | 0.0 | 0.00 Modify | 0.12098 | 0.12098 | 0.12098 | 0.0 | 0.31 Other | | 0.01054 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310572 ave 310572 max 310572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310572 Ave neighs/atom = 77.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.326120402761, Press = 0.621051790913403 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13820.456 -13820.456 -13987.819 -13987.819 323.77495 323.77495 48042.77 48042.77 -781.89439 -781.89439 13000 -13816.044 -13816.044 -13987.804 -13987.804 332.28103 332.28103 48058.408 48058.408 -1112.5265 -1112.5265 Loop time of 39.0915 on 1 procs for 1000 steps with 4000 atoms Performance: 2.210 ns/day, 10.859 hours/ns, 25.581 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.938 | 38.938 | 38.938 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021991 | 0.021991 | 0.021991 | 0.0 | 0.06 Output | 3.4725e-05 | 3.4725e-05 | 3.4725e-05 | 0.0 | 0.00 Modify | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.31 Other | | 0.01055 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310646 ave 310646 max 310646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310646 Ave neighs/atom = 77.6615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.201612566627, Press = -4.85993654148096 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13816.044 -13816.044 -13987.804 -13987.804 332.28103 332.28103 48058.408 48058.408 -1112.5265 -1112.5265 14000 -13815.126 -13815.126 -13986.631 -13986.631 331.78804 331.78804 47990.606 47990.606 1019.5793 1019.5793 Loop time of 39.0883 on 1 procs for 1000 steps with 4000 atoms Performance: 2.210 ns/day, 10.858 hours/ns, 25.583 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.934 | 38.934 | 38.934 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022035 | 0.022035 | 0.022035 | 0.0 | 0.06 Output | 8.0752e-05 | 8.0752e-05 | 8.0752e-05 | 0.0 | 0.00 Modify | 0.12125 | 0.12125 | 0.12125 | 0.0 | 0.31 Other | | 0.01053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310548 ave 310548 max 310548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310548 Ave neighs/atom = 77.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883077449255, Press = -5.27135823514044 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13815.126 -13815.126 -13986.631 -13986.631 331.78804 331.78804 47990.606 47990.606 1019.5793 1019.5793 15000 -13817.642 -13817.642 -13988.021 -13988.021 329.60915 329.60915 47947.639 47947.639 2091.1923 2091.1923 Loop time of 39.0569 on 1 procs for 1000 steps with 4000 atoms Performance: 2.212 ns/day, 10.849 hours/ns, 25.604 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.903 | 38.903 | 38.903 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021936 | 0.021936 | 0.021936 | 0.0 | 0.06 Output | 5.1006e-05 | 5.1006e-05 | 5.1006e-05 | 0.0 | 0.00 Modify | 0.12111 | 0.12111 | 0.12111 | 0.0 | 0.31 Other | | 0.01054 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310684 ave 310684 max 310684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310684 Ave neighs/atom = 77.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945206956803, Press = -1.07053275631161 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13817.642 -13817.642 -13988.021 -13988.021 329.60915 329.60915 47947.639 47947.639 2091.1923 2091.1923 16000 -13815.752 -13815.752 -13991.559 -13991.559 340.10896 340.10896 47978.951 47978.951 881.00898 881.00898 Loop time of 39.1365 on 1 procs for 1000 steps with 4000 atoms Performance: 2.208 ns/day, 10.871 hours/ns, 25.552 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.982 | 38.982 | 38.982 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02218 | 0.02218 | 0.02218 | 0.0 | 0.06 Output | 3.5166e-05 | 3.5166e-05 | 3.5166e-05 | 0.0 | 0.00 Modify | 0.12127 | 0.12127 | 0.12127 | 0.0 | 0.31 Other | | 0.01048 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310806 ave 310806 max 310806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310806 Ave neighs/atom = 77.7015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.165264106635, Press = 3.03345625739694 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13815.752 -13815.752 -13991.559 -13991.559 340.10896 340.10896 47978.951 47978.951 881.00898 881.00898 17000 -13811.872 -13811.872 -13984.857 -13984.857 334.65145 334.65145 48029.186 48029.186 203.40949 203.40949 Loop time of 39.0896 on 1 procs for 1000 steps with 4000 atoms Performance: 2.210 ns/day, 10.858 hours/ns, 25.582 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.936 | 38.936 | 38.936 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022038 | 0.022038 | 0.022038 | 0.0 | 0.06 Output | 4.9042e-05 | 4.9042e-05 | 4.9042e-05 | 0.0 | 0.00 Modify | 0.12139 | 0.12139 | 0.12139 | 0.0 | 0.31 Other | | 0.01055 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310824 ave 310824 max 310824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310824 Ave neighs/atom = 77.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.218410101305, Press = 3.24691545131776 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13811.872 -13811.872 -13984.857 -13984.857 334.65145 334.65145 48029.186 48029.186 203.40949 203.40949 18000 -13816.803 -13816.803 -13989.715 -13989.715 334.5102 334.5102 48041.67 48041.67 -733.80105 -733.80105 Loop time of 39.0709 on 1 procs for 1000 steps with 4000 atoms Performance: 2.211 ns/day, 10.853 hours/ns, 25.594 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.917 | 38.917 | 38.917 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022204 | 0.022204 | 0.022204 | 0.0 | 0.06 Output | 4.8551e-05 | 4.8551e-05 | 4.8551e-05 | 0.0 | 0.00 Modify | 0.12116 | 0.12116 | 0.12116 | 0.0 | 0.31 Other | | 0.01054 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310752 ave 310752 max 310752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310752 Ave neighs/atom = 77.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.202326010012, Press = 1.97632231352102 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13816.803 -13816.803 -13989.715 -13989.715 334.5102 334.5102 48041.67 48041.67 -733.80105 -733.80105 19000 -13817.438 -13817.438 -13987.762 -13987.762 329.50319 329.50319 48048.006 48048.006 -774.69596 -774.69596 Loop time of 39.0637 on 1 procs for 1000 steps with 4000 atoms Performance: 2.212 ns/day, 10.851 hours/ns, 25.599 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.91 | 38.91 | 38.91 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022056 | 0.022056 | 0.022056 | 0.0 | 0.06 Output | 3.5347e-05 | 3.5347e-05 | 3.5347e-05 | 0.0 | 0.00 Modify | 0.12114 | 0.12114 | 0.12114 | 0.0 | 0.31 Other | | 0.01045 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310830 ave 310830 max 310830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310830 Ave neighs/atom = 77.7075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.168402652452, Press = -0.629113869162732 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13817.438 -13817.438 -13987.762 -13987.762 329.50319 329.50319 48048.006 48048.006 -774.69596 -774.69596 20000 -13815.564 -13815.564 -13989.022 -13989.022 335.56678 335.56678 48038.854 48038.854 -458.82855 -458.82855 Loop time of 39.0892 on 1 procs for 1000 steps with 4000 atoms Performance: 2.210 ns/day, 10.858 hours/ns, 25.583 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.936 | 38.936 | 38.936 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022022 | 0.022022 | 0.022022 | 0.0 | 0.06 Output | 5.0956e-05 | 5.0956e-05 | 5.0956e-05 | 0.0 | 0.00 Modify | 0.12102 | 0.12102 | 0.12102 | 0.0 | 0.31 Other | | 0.01052 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310706 ave 310706 max 310706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310706 Ave neighs/atom = 77.6765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.091425355879, Press = -1.42789364773501 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13853.18 -13853.18 -14006.116 -14006.116 295.86521 295.86521 47893.774 47893.774 1214.6157 1214.6157 21000 -13857.788 -13857.788 -14008.264 -14008.264 291.10687 291.10687 47966.473 47966.473 -1205.3744 -1205.3744 Loop time of 38.7828 on 1 procs for 1000 steps with 4000 atoms Performance: 2.228 ns/day, 10.773 hours/ns, 25.785 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.629 | 38.629 | 38.629 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021702 | 0.021702 | 0.021702 | 0.0 | 0.06 Output | 4.2099e-05 | 4.2099e-05 | 4.2099e-05 | 0.0 | 0.00 Modify | 0.12159 | 0.12159 | 0.12159 | 0.0 | 0.31 Other | | 0.01029 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311158 ave 311158 max 311158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311158 Ave neighs/atom = 77.7895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.334169981706, Press = -1.74909311606451 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13857.788 -13857.788 -14008.264 -14008.264 291.10687 291.10687 47966.473 47966.473 -1205.3744 -1205.3744 22000 -13853.266 -13853.266 -14007.248 -14007.248 297.88898 297.88898 47881.749 47881.749 1397.4432 1397.4432 Loop time of 38.8545 on 1 procs for 1000 steps with 4000 atoms Performance: 2.224 ns/day, 10.793 hours/ns, 25.737 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.701 | 38.701 | 38.701 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021775 | 0.021775 | 0.021775 | 0.0 | 0.06 Output | 7.2115e-05 | 7.2115e-05 | 7.2115e-05 | 0.0 | 0.00 Modify | 0.12159 | 0.12159 | 0.12159 | 0.0 | 0.31 Other | | 0.01029 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311184 ave 311184 max 311184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311184 Ave neighs/atom = 77.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.359898364042, Press = 3.37658299334459 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13853.266 -13853.266 -14007.248 -14007.248 297.88898 297.88898 47881.749 47881.749 1397.4432 1397.4432 23000 -13859.402 -13859.402 -14008.312 -14008.312 288.07566 288.07566 47940.854 47940.854 -508.44296 -508.44296 Loop time of 38.8787 on 1 procs for 1000 steps with 4000 atoms Performance: 2.222 ns/day, 10.800 hours/ns, 25.721 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.724 | 38.724 | 38.724 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021858 | 0.021858 | 0.021858 | 0.0 | 0.06 Output | 4.6307e-05 | 4.6307e-05 | 4.6307e-05 | 0.0 | 0.00 Modify | 0.12188 | 0.12188 | 0.12188 | 0.0 | 0.31 Other | | 0.0104 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311262 ave 311262 max 311262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311262 Ave neighs/atom = 77.8155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.40652767198, Press = -1.3776167061933 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13859.402 -13859.402 -14008.312 -14008.312 288.07566 288.07566 47940.854 47940.854 -508.44296 -508.44296 24000 -13857 -13857 -14007.295 -14007.295 290.756 290.756 47896.724 47896.724 905.89411 905.89411 Loop time of 38.8359 on 1 procs for 1000 steps with 4000 atoms Performance: 2.225 ns/day, 10.788 hours/ns, 25.749 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.682 | 38.682 | 38.682 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021809 | 0.021809 | 0.021809 | 0.0 | 0.06 Output | 5.2819e-05 | 5.2819e-05 | 5.2819e-05 | 0.0 | 0.00 Modify | 0.12153 | 0.12153 | 0.12153 | 0.0 | 0.31 Other | | 0.01035 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311190 ave 311190 max 311190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311190 Ave neighs/atom = 77.7975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.398550480206, Press = 1.4154914983061 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13857 -13857 -14007.295 -14007.295 290.756 290.756 47896.724 47896.724 905.89411 905.89411 25000 -13857.355 -13857.355 -14009.62 -14009.62 294.56752 294.56752 47929.876 47929.876 -255.55491 -255.55491 Loop time of 38.7947 on 1 procs for 1000 steps with 4000 atoms Performance: 2.227 ns/day, 10.776 hours/ns, 25.777 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.641 | 38.641 | 38.641 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021759 | 0.021759 | 0.021759 | 0.0 | 0.06 Output | 5.0665e-05 | 5.0665e-05 | 5.0665e-05 | 0.0 | 0.00 Modify | 0.1214 | 0.1214 | 0.1214 | 0.0 | 0.31 Other | | 0.01042 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311200 ave 311200 max 311200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311200 Ave neighs/atom = 77.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.394711714044, Press = -0.258220144364164 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13857.355 -13857.355 -14009.62 -14009.62 294.56752 294.56752 47929.876 47929.876 -255.55491 -255.55491 26000 -13859.999 -13859.999 -14008.805 -14008.805 287.87674 287.87674 47899.268 47899.268 616.98647 616.98647 Loop time of 38.8273 on 1 procs for 1000 steps with 4000 atoms Performance: 2.225 ns/day, 10.785 hours/ns, 25.755 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.673 | 38.673 | 38.673 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021768 | 0.021768 | 0.021768 | 0.0 | 0.06 Output | 4.8591e-05 | 4.8591e-05 | 4.8591e-05 | 0.0 | 0.00 Modify | 0.12166 | 0.12166 | 0.12166 | 0.0 | 0.31 Other | | 0.01041 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311248 ave 311248 max 311248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311248 Ave neighs/atom = 77.812 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.363523374626, Press = 1.38347964501316 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13859.999 -13859.999 -14008.805 -14008.805 287.87674 287.87674 47899.268 47899.268 616.98647 616.98647 27000 -13856.99 -13856.99 -14008.661 -14008.661 293.41737 293.41737 47939.138 47939.138 -449.22373 -449.22373 Loop time of 38.807 on 1 procs for 1000 steps with 4000 atoms Performance: 2.226 ns/day, 10.780 hours/ns, 25.769 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.653 | 38.653 | 38.653 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021703 | 0.021703 | 0.021703 | 0.0 | 0.06 Output | 4.0345e-05 | 4.0345e-05 | 4.0345e-05 | 0.0 | 0.00 Modify | 0.12151 | 0.12151 | 0.12151 | 0.0 | 0.31 Other | | 0.01039 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311218 ave 311218 max 311218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311218 Ave neighs/atom = 77.8045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.353744014702, Press = -1.33137161861735 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13856.99 -13856.99 -14008.661 -14008.661 293.41737 293.41737 47939.138 47939.138 -449.22373 -449.22373 28000 -13860.253 -13860.253 -14010.411 -14010.411 290.49099 290.49099 47889.841 47889.841 658.98427 658.98427 Loop time of 38.8228 on 1 procs for 1000 steps with 4000 atoms Performance: 2.225 ns/day, 10.784 hours/ns, 25.758 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.669 | 38.669 | 38.669 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021784 | 0.021784 | 0.021784 | 0.0 | 0.06 Output | 4.7829e-05 | 4.7829e-05 | 4.7829e-05 | 0.0 | 0.00 Modify | 0.12142 | 0.12142 | 0.12142 | 0.0 | 0.31 Other | | 0.01045 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311150 ave 311150 max 311150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311150 Ave neighs/atom = 77.7875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.268554655889, Press = 3.433169821899 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13860.253 -13860.253 -14010.411 -14010.411 290.49099 290.49099 47889.841 47889.841 658.98427 658.98427 29000 -13856.695 -13856.695 -14006.256 -14006.256 289.33496 289.33496 47929.166 47929.166 23.950607 23.950607 Loop time of 38.8139 on 1 procs for 1000 steps with 4000 atoms Performance: 2.226 ns/day, 10.782 hours/ns, 25.764 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.66 | 38.66 | 38.66 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021822 | 0.021822 | 0.021822 | 0.0 | 0.06 Output | 3.9384e-05 | 3.9384e-05 | 3.9384e-05 | 0.0 | 0.00 Modify | 0.12157 | 0.12157 | 0.12157 | 0.0 | 0.31 Other | | 0.01038 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311268 ave 311268 max 311268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311268 Ave neighs/atom = 77.817 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.228720262386, Press = -2.17184340225165 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13856.695 -13856.695 -14006.256 -14006.256 289.33496 289.33496 47929.166 47929.166 23.950607 23.950607 30000 -13857.146 -13857.146 -14008.113 -14008.113 292.05637 292.05637 47929.679 47929.679 -122.17279 -122.17279 Loop time of 38.8758 on 1 procs for 1000 steps with 4000 atoms Performance: 2.222 ns/day, 10.799 hours/ns, 25.723 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.722 | 38.722 | 38.722 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021733 | 0.021733 | 0.021733 | 0.0 | 0.06 Output | 4.9933e-05 | 4.9933e-05 | 4.9933e-05 | 0.0 | 0.00 Modify | 0.12146 | 0.12146 | 0.12146 | 0.0 | 0.31 Other | | 0.01046 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311020 ave 311020 max 311020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311020 Ave neighs/atom = 77.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.184101453773, Press = 2.3397327276008 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13857.146 -13857.146 -14008.113 -14008.113 292.05637 292.05637 47929.679 47929.679 -122.17279 -122.17279 31000 -13863.727 -13863.727 -14012.666 -14012.666 288.1329 288.1329 47896.001 47896.001 376.43792 376.43792 Loop time of 38.7773 on 1 procs for 1000 steps with 4000 atoms Performance: 2.228 ns/day, 10.771 hours/ns, 25.788 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.624 | 38.624 | 38.624 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021715 | 0.021715 | 0.021715 | 0.0 | 0.06 Output | 4.0025e-05 | 4.0025e-05 | 4.0025e-05 | 0.0 | 0.00 Modify | 0.12157 | 0.12157 | 0.12157 | 0.0 | 0.31 Other | | 0.01038 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311190 ave 311190 max 311190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311190 Ave neighs/atom = 77.7975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.184402409816, Press = -0.497209694331149 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13863.727 -13863.727 -14012.666 -14012.666 288.1329 288.1329 47896.001 47896.001 376.43792 376.43792 32000 -13857.067 -13857.067 -14006.718 -14006.718 289.51127 289.51127 47939.51 47939.51 -236.96928 -236.96928 Loop time of 38.7605 on 1 procs for 1000 steps with 4000 atoms Performance: 2.229 ns/day, 10.767 hours/ns, 25.799 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.607 | 38.607 | 38.607 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021748 | 0.021748 | 0.021748 | 0.0 | 0.06 Output | 4.1979e-05 | 4.1979e-05 | 4.1979e-05 | 0.0 | 0.00 Modify | 0.12165 | 0.12165 | 0.12165 | 0.0 | 0.31 Other | | 0.01041 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311438 ave 311438 max 311438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311438 Ave neighs/atom = 77.8595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.147931812498, Press = 1.20252641932143 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13857.067 -13857.067 -14006.718 -14006.718 289.51127 289.51127 47939.51 47939.51 -236.96928 -236.96928 33000 -13860.333 -13860.333 -14013.14 -14013.14 295.61538 295.61538 47905.852 47905.852 -27.810141 -27.810141 Loop time of 38.7819 on 1 procs for 1000 steps with 4000 atoms Performance: 2.228 ns/day, 10.773 hours/ns, 25.785 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.628 | 38.628 | 38.628 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02176 | 0.02176 | 0.02176 | 0.0 | 0.06 Output | 6.3649e-05 | 6.3649e-05 | 6.3649e-05 | 0.0 | 0.00 Modify | 0.12162 | 0.12162 | 0.12162 | 0.0 | 0.31 Other | | 0.01041 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311178 ave 311178 max 311178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311178 Ave neighs/atom = 77.7945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.078432795776, Press = -1.40938915104425 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13860.333 -13860.333 -14013.14 -14013.14 295.61538 295.61538 47905.852 47905.852 -27.810141 -27.810141 34000 -13858.88 -13858.88 -14009.147 -14009.147 290.70077 290.70077 47925.009 47925.009 -126.09894 -126.09894 Loop time of 38.8497 on 1 procs for 1000 steps with 4000 atoms Performance: 2.224 ns/day, 10.792 hours/ns, 25.740 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.696 | 38.696 | 38.696 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021763 | 0.021763 | 0.021763 | 0.0 | 0.06 Output | 4.8741e-05 | 4.8741e-05 | 4.8741e-05 | 0.0 | 0.00 Modify | 0.12168 | 0.12168 | 0.12168 | 0.0 | 0.31 Other | | 0.01041 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311252 ave 311252 max 311252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311252 Ave neighs/atom = 77.813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.099680724834, Press = 2.97771949427466 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13858.88 -13858.88 -14009.147 -14009.147 290.70077 290.70077 47925.009 47925.009 -126.09894 -126.09894 35000 -13852.758 -13852.758 -14006.17 -14006.17 296.78598 296.78598 47937.69 47937.69 -129.83627 -129.83627 Loop time of 38.8237 on 1 procs for 1000 steps with 4000 atoms Performance: 2.225 ns/day, 10.784 hours/ns, 25.757 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.67 | 38.67 | 38.67 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021593 | 0.021593 | 0.021593 | 0.0 | 0.06 Output | 3.1178e-05 | 3.1178e-05 | 3.1178e-05 | 0.0 | 0.00 Modify | 0.12152 | 0.12152 | 0.12152 | 0.0 | 0.31 Other | | 0.01037 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311228 ave 311228 max 311228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311228 Ave neighs/atom = 77.807 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.156065554214, Press = -1.28732545323768 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13852.758 -13852.758 -14006.17 -14006.17 296.78598 296.78598 47937.69 47937.69 -129.83627 -129.83627 36000 -13856.877 -13856.877 -14007.523 -14007.523 291.43451 291.43451 47910.709 47910.709 460.26278 460.26278 Loop time of 38.8622 on 1 procs for 1000 steps with 4000 atoms Performance: 2.223 ns/day, 10.795 hours/ns, 25.732 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.708 | 38.708 | 38.708 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021725 | 0.021725 | 0.021725 | 0.0 | 0.06 Output | 4.9002e-05 | 4.9002e-05 | 4.9002e-05 | 0.0 | 0.00 Modify | 0.12172 | 0.12172 | 0.12172 | 0.0 | 0.31 Other | | 0.01039 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311120 ave 311120 max 311120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311120 Ave neighs/atom = 77.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.168191183664, Press = 1.63274170167031 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13856.877 -13856.877 -14007.523 -14007.523 291.43451 291.43451 47910.709 47910.709 460.26278 460.26278 37000 -13857.421 -13857.421 -14007.45 -14007.45 290.24164 290.24164 47929.841 47929.841 -56.097991 -56.097991 Loop time of 38.9013 on 1 procs for 1000 steps with 4000 atoms Performance: 2.221 ns/day, 10.806 hours/ns, 25.706 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.747 | 38.747 | 38.747 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021781 | 0.021781 | 0.021781 | 0.0 | 0.06 Output | 4.8651e-05 | 4.8651e-05 | 4.8651e-05 | 0.0 | 0.00 Modify | 0.12161 | 0.12161 | 0.12161 | 0.0 | 0.31 Other | | 0.01044 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311226 ave 311226 max 311226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311226 Ave neighs/atom = 77.8065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.226544238096, Press = -0.281172338573664 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13857.421 -13857.421 -14007.45 -14007.45 290.24164 290.24164 47929.841 47929.841 -56.097991 -56.097991 38000 -13851.765 -13851.765 -14006.618 -14006.618 299.57268 299.57268 47922.508 47922.508 352.11692 352.11692 Loop time of 38.8541 on 1 procs for 1000 steps with 4000 atoms Performance: 2.224 ns/day, 10.793 hours/ns, 25.737 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.701 | 38.701 | 38.701 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021582 | 0.021582 | 0.021582 | 0.0 | 0.06 Output | 3.186e-05 | 3.186e-05 | 3.186e-05 | 0.0 | 0.00 Modify | 0.1214 | 0.1214 | 0.1214 | 0.0 | 0.31 Other | | 0.01038 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311132 ave 311132 max 311132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311132 Ave neighs/atom = 77.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.264719106345, Press = 1.61831811267087 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13851.765 -13851.765 -14006.618 -14006.618 299.57268 299.57268 47922.508 47922.508 352.11692 352.11692 39000 -13856.237 -13856.237 -14008.36 -14008.36 294.2929 294.2929 47939.556 47939.556 -349.09989 -349.09989 Loop time of 38.8436 on 1 procs for 1000 steps with 4000 atoms Performance: 2.224 ns/day, 10.790 hours/ns, 25.744 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.69 | 38.69 | 38.69 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02167 | 0.02167 | 0.02167 | 0.0 | 0.06 Output | 5.3871e-05 | 5.3871e-05 | 5.3871e-05 | 0.0 | 0.00 Modify | 0.12141 | 0.12141 | 0.12141 | 0.0 | 0.31 Other | | 0.01043 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311192 ave 311192 max 311192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311192 Ave neighs/atom = 77.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.2661061917, Press = -0.978702616605801 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13856.237 -13856.237 -14008.36 -14008.36 294.2929 294.2929 47939.556 47939.556 -349.09989 -349.09989 40000 -13863.407 -13863.407 -14012.219 -14012.219 287.88818 287.88818 47908.264 47908.264 -86.594608 -86.594608 Loop time of 38.7895 on 1 procs for 1000 steps with 4000 atoms Performance: 2.227 ns/day, 10.775 hours/ns, 25.780 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.636 | 38.636 | 38.636 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021633 | 0.021633 | 0.021633 | 0.0 | 0.06 Output | 4.795e-05 | 4.795e-05 | 4.795e-05 | 0.0 | 0.00 Modify | 0.12149 | 0.12149 | 0.12149 | 0.0 | 0.31 Other | | 0.01045 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311230 ave 311230 max 311230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311230 Ave neighs/atom = 77.8075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.236570862138, Press = 2.22383624456594 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13863.407 -13863.407 -14012.219 -14012.219 287.88818 287.88818 47908.264 47908.264 -86.594608 -86.594608 41000 -13855.184 -13855.184 -14009.069 -14009.069 297.7003 297.7003 47931.769 47931.769 -208.08449 -208.08449 Loop time of 38.7826 on 1 procs for 1000 steps with 4000 atoms Performance: 2.228 ns/day, 10.773 hours/ns, 25.785 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.629 | 38.629 | 38.629 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021754 | 0.021754 | 0.021754 | 0.0 | 0.06 Output | 3.3433e-05 | 3.3433e-05 | 3.3433e-05 | 0.0 | 0.00 Modify | 0.12145 | 0.12145 | 0.12145 | 0.0 | 0.31 Other | | 0.01034 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311142 ave 311142 max 311142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311142 Ave neighs/atom = 77.7855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.201524320166, Press = -1.22199082199088 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13855.184 -13855.184 -14009.069 -14009.069 297.7003 297.7003 47931.769 47931.769 -208.08449 -208.08449 42000 -13853.878 -13853.878 -14005.453 -14005.453 293.23095 293.23095 47941.079 47941.079 -98.147297 -98.147297 Loop time of 38.8224 on 1 procs for 1000 steps with 4000 atoms Performance: 2.226 ns/day, 10.784 hours/ns, 25.758 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.669 | 38.669 | 38.669 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021734 | 0.021734 | 0.021734 | 0.0 | 0.06 Output | 4.6888e-05 | 4.6888e-05 | 4.6888e-05 | 0.0 | 0.00 Modify | 0.12151 | 0.12151 | 0.12151 | 0.0 | 0.31 Other | | 0.01045 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311232 ave 311232 max 311232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311232 Ave neighs/atom = 77.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.198215038389, Press = 1.17110367576023 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13853.878 -13853.878 -14005.453 -14005.453 293.23095 293.23095 47941.079 47941.079 -98.147297 -98.147297 43000 -13859.222 -13859.222 -14010.282 -14010.282 292.2372 292.2372 47915.156 47915.156 78.107207 78.107207 Loop time of 38.771 on 1 procs for 1000 steps with 4000 atoms Performance: 2.228 ns/day, 10.770 hours/ns, 25.792 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.617 | 38.617 | 38.617 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021721 | 0.021721 | 0.021721 | 0.0 | 0.06 Output | 4.2099e-05 | 4.2099e-05 | 4.2099e-05 | 0.0 | 0.00 Modify | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.31 Other | | 0.01039 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311224 ave 311224 max 311224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311224 Ave neighs/atom = 77.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.206413529425, Press = -0.913934313685349 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13859.222 -13859.222 -14010.282 -14010.282 292.2372 292.2372 47915.156 47915.156 78.107207 78.107207 44000 -13857.723 -13857.723 -14005.891 -14005.891 286.6418 286.6418 47925 47925 227.14753 227.14753 Loop time of 38.8285 on 1 procs for 1000 steps with 4000 atoms Performance: 2.225 ns/day, 10.786 hours/ns, 25.754 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.675 | 38.675 | 38.675 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021734 | 0.021734 | 0.021734 | 0.0 | 0.06 Output | 4.0766e-05 | 4.0766e-05 | 4.0766e-05 | 0.0 | 0.00 Modify | 0.12169 | 0.12169 | 0.12169 | 0.0 | 0.31 Other | | 0.01038 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311252 ave 311252 max 311252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311252 Ave neighs/atom = 77.813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.206267174852, Press = 1.49951366498796 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13857.723 -13857.723 -14005.891 -14005.891 286.6418 286.6418 47925 47925 227.14753 227.14753 45000 -13861.468 -13861.468 -14010.902 -14010.902 289.08947 289.08947 47909.661 47909.661 147.238 147.238 Loop time of 38.7465 on 1 procs for 1000 steps with 4000 atoms Performance: 2.230 ns/day, 10.763 hours/ns, 25.809 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.593 | 38.593 | 38.593 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02177 | 0.02177 | 0.02177 | 0.0 | 0.06 Output | 4.7499e-05 | 4.7499e-05 | 4.7499e-05 | 0.0 | 0.00 Modify | 0.12164 | 0.12164 | 0.12164 | 0.0 | 0.31 Other | | 0.01043 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311234 ave 311234 max 311234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311234 Ave neighs/atom = 77.8085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.132512498983, Press = -0.561096824254039 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13861.468 -13861.468 -14010.902 -14010.902 289.08947 289.08947 47909.661 47909.661 147.238 147.238 46000 -13858.607 -13858.607 -14010.125 -14010.125 293.12295 293.12295 47928.595 47928.595 -265.12848 -265.12848 Loop time of 38.8078 on 1 procs for 1000 steps with 4000 atoms Performance: 2.226 ns/day, 10.780 hours/ns, 25.768 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.654 | 38.654 | 38.654 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021654 | 0.021654 | 0.021654 | 0.0 | 0.06 Output | 3.9314e-05 | 3.9314e-05 | 3.9314e-05 | 0.0 | 0.00 Modify | 0.12153 | 0.12153 | 0.12153 | 0.0 | 0.31 Other | | 0.0104 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311222 ave 311222 max 311222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311222 Ave neighs/atom = 77.8055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.139941116247, Press = 0.608210940162508 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13858.607 -13858.607 -14010.125 -14010.125 293.12295 293.12295 47928.595 47928.595 -265.12848 -265.12848 47000 -13857.133 -13857.133 -14009.38 -14009.38 294.53244 294.53244 47916.409 47916.409 239.03176 239.03176 Loop time of 38.8371 on 1 procs for 1000 steps with 4000 atoms Performance: 2.225 ns/day, 10.788 hours/ns, 25.749 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.684 | 38.684 | 38.684 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021638 | 0.021638 | 0.021638 | 0.0 | 0.06 Output | 4.6397e-05 | 4.6397e-05 | 4.6397e-05 | 0.0 | 0.00 Modify | 0.12144 | 0.12144 | 0.12144 | 0.0 | 0.31 Other | | 0.01041 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311196 ave 311196 max 311196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311196 Ave neighs/atom = 77.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.164530308985, Press = 0.337669497760505 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13857.133 -13857.133 -14009.38 -14009.38 294.53244 294.53244 47916.409 47916.409 239.03176 239.03176 48000 -13854.033 -13854.033 -14009.268 -14009.268 300.31257 300.31257 47937.378 47937.378 -393.11801 -393.11801 Loop time of 38.8476 on 1 procs for 1000 steps with 4000 atoms Performance: 2.224 ns/day, 10.791 hours/ns, 25.742 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.694 | 38.694 | 38.694 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021675 | 0.021675 | 0.021675 | 0.0 | 0.06 Output | 4.8581e-05 | 4.8581e-05 | 4.8581e-05 | 0.0 | 0.00 Modify | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.31 Other | | 0.01039 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311244 ave 311244 max 311244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311244 Ave neighs/atom = 77.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.209513131631, Press = 0.255342263626541 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13854.033 -13854.033 -14009.268 -14009.268 300.31257 300.31257 47937.378 47937.378 -393.11801 -393.11801 49000 -13856.325 -13856.325 -14007.824 -14007.824 293.08681 293.08681 47911.361 47911.361 432.98866 432.98866 Loop time of 38.7728 on 1 procs for 1000 steps with 4000 atoms Performance: 2.228 ns/day, 10.770 hours/ns, 25.791 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.619 | 38.619 | 38.619 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021864 | 0.021864 | 0.021864 | 0.0 | 0.06 Output | 4.0056e-05 | 4.0056e-05 | 4.0056e-05 | 0.0 | 0.00 Modify | 0.12139 | 0.12139 | 0.12139 | 0.0 | 0.31 Other | | 0.0104 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311198 ave 311198 max 311198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311198 Ave neighs/atom = 77.7995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.217710081305, Press = 0.527932539182152 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13856.325 -13856.325 -14007.824 -14007.824 293.08681 293.08681 47911.361 47911.361 432.98866 432.98866 50000 -13856.584 -13856.584 -14009.611 -14009.611 296.04223 296.04223 47952.259 47952.259 -897.88728 -897.88728 Loop time of 38.7492 on 1 procs for 1000 steps with 4000 atoms Performance: 2.230 ns/day, 10.764 hours/ns, 25.807 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.595 | 38.595 | 38.595 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021757 | 0.021757 | 0.021757 | 0.0 | 0.06 Output | 4.4293e-05 | 4.4293e-05 | 4.4293e-05 | 0.0 | 0.00 Modify | 0.12161 | 0.12161 | 0.12161 | 0.0 | 0.31 Other | | 0.0104 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311190 ave 311190 max 311190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311190 Ave neighs/atom = 77.7975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.247262859551, Press = -0.306404535166509 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13856.584 -13856.584 -14009.611 -14009.611 296.04223 296.04223 47952.259 47952.259 -897.88728 -897.88728 51000 -13854.098 -13854.098 -14008.108 -14008.108 297.94449 297.94449 47885.627 47885.627 1243.3354 1243.3354 Loop time of 38.749 on 1 procs for 1000 steps with 4000 atoms Performance: 2.230 ns/day, 10.764 hours/ns, 25.807 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.596 | 38.596 | 38.596 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021618 | 0.021618 | 0.021618 | 0.0 | 0.06 Output | 4.7389e-05 | 4.7389e-05 | 4.7389e-05 | 0.0 | 0.00 Modify | 0.12139 | 0.12139 | 0.12139 | 0.0 | 0.31 Other | | 0.01038 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311242 ave 311242 max 311242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311242 Ave neighs/atom = 77.8105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.241176476558, Press = 1.05182803893627 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13854.098 -13854.098 -14008.108 -14008.108 297.94449 297.94449 47885.627 47885.627 1243.3354 1243.3354 52000 -13856.417 -13856.417 -14009.66 -14009.66 296.4598 296.4598 47983.826 47983.826 -1762.1486 -1762.1486 Loop time of 38.725 on 1 procs for 1000 steps with 4000 atoms Performance: 2.231 ns/day, 10.757 hours/ns, 25.823 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.572 | 38.572 | 38.572 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021611 | 0.021611 | 0.021611 | 0.0 | 0.06 Output | 7.8447e-05 | 7.8447e-05 | 7.8447e-05 | 0.0 | 0.00 Modify | 0.12135 | 0.12135 | 0.12135 | 0.0 | 0.31 Other | | 0.01033 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311210 ave 311210 max 311210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311210 Ave neighs/atom = 77.8025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.277788741178, Press = -0.713854565494711 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13856.417 -13856.417 -14009.66 -14009.66 296.4598 296.4598 47983.826 47983.826 -1762.1486 -1762.1486 53000 -13855.122 -13855.122 -14006.968 -14006.968 293.75592 293.75592 47880.028 47880.028 1488.7816 1488.7816 Loop time of 38.6971 on 1 procs for 1000 steps with 4000 atoms Performance: 2.233 ns/day, 10.749 hours/ns, 25.842 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.544 | 38.544 | 38.544 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021629 | 0.021629 | 0.021629 | 0.0 | 0.06 Output | 6.2007e-05 | 6.2007e-05 | 6.2007e-05 | 0.0 | 0.00 Modify | 0.12129 | 0.12129 | 0.12129 | 0.0 | 0.31 Other | | 0.01037 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311146 ave 311146 max 311146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311146 Ave neighs/atom = 77.7865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.271719518282, Press = 1.09857629372753 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13855.122 -13855.122 -14006.968 -14006.968 293.75592 293.75592 47880.028 47880.028 1488.7816 1488.7816 54000 -13859.153 -13859.153 -14008.626 -14008.626 289.16715 289.16715 47936.249 47936.249 -382.92339 -382.92339 Loop time of 38.6955 on 1 procs for 1000 steps with 4000 atoms Performance: 2.233 ns/day, 10.749 hours/ns, 25.843 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.542 | 38.542 | 38.542 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021727 | 0.021727 | 0.021727 | 0.0 | 0.06 Output | 4.3462e-05 | 4.3462e-05 | 4.3462e-05 | 0.0 | 0.00 Modify | 0.12138 | 0.12138 | 0.12138 | 0.0 | 0.31 Other | | 0.01038 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311244 ave 311244 max 311244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311244 Ave neighs/atom = 77.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.277768554643, Press = -0.279764388746658 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13859.153 -13859.153 -14008.626 -14008.626 289.16715 289.16715 47936.249 47936.249 -382.92339 -382.92339 55000 -13854.316 -13854.316 -14006.766 -14006.766 294.92477 294.92477 47944.47 47944.47 -260.95862 -260.95862 Loop time of 38.7603 on 1 procs for 1000 steps with 4000 atoms Performance: 2.229 ns/day, 10.767 hours/ns, 25.800 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.607 | 38.607 | 38.607 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021624 | 0.021624 | 0.021624 | 0.0 | 0.06 Output | 2.9565e-05 | 2.9565e-05 | 2.9565e-05 | 0.0 | 0.00 Modify | 0.12129 | 0.12129 | 0.12129 | 0.0 | 0.31 Other | | 0.01036 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311220 ave 311220 max 311220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311220 Ave neighs/atom = 77.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.287863624454, Press = 0.534142867210907 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13854.316 -13854.316 -14006.766 -14006.766 294.92477 294.92477 47944.47 47944.47 -260.95862 -260.95862 56000 -13858.636 -13858.636 -14009.729 -14009.729 292.29899 292.29899 47900.941 47900.941 595.85759 595.85759 Loop time of 38.7536 on 1 procs for 1000 steps with 4000 atoms Performance: 2.229 ns/day, 10.765 hours/ns, 25.804 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.6 | 38.6 | 38.6 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02168 | 0.02168 | 0.02168 | 0.0 | 0.06 Output | 5.1978e-05 | 5.1978e-05 | 5.1978e-05 | 0.0 | 0.00 Modify | 0.12142 | 0.12142 | 0.12142 | 0.0 | 0.31 Other | | 0.01038 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311212 ave 311212 max 311212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311212 Ave neighs/atom = 77.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.248677581323, Press = -0.237811428992703 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13858.636 -13858.636 -14009.729 -14009.729 292.29899 292.29899 47900.941 47900.941 595.85759 595.85759 57000 -13857.85 -13857.85 -14009.644 -14009.644 293.65561 293.65561 47966.627 47966.627 -1327.4821 -1327.4821 Loop time of 38.8189 on 1 procs for 1000 steps with 4000 atoms Performance: 2.226 ns/day, 10.783 hours/ns, 25.761 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.665 | 38.665 | 38.665 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021673 | 0.021673 | 0.021673 | 0.0 | 0.06 Output | 4.5155e-05 | 4.5155e-05 | 4.5155e-05 | 0.0 | 0.00 Modify | 0.12156 | 0.12156 | 0.12156 | 0.0 | 0.31 Other | | 0.01042 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311264 ave 311264 max 311264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311264 Ave neighs/atom = 77.816 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.247386666185, Press = 0.79141090992261 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13857.85 -13857.85 -14009.644 -14009.644 293.65561 293.65561 47966.627 47966.627 -1327.4821 -1327.4821 58000 -13859.998 -13859.998 -14010.082 -14010.082 290.347 290.347 47844.98 47844.98 2122.0636 2122.0636 Loop time of 38.8266 on 1 procs for 1000 steps with 4000 atoms Performance: 2.225 ns/day, 10.785 hours/ns, 25.756 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.673 | 38.673 | 38.673 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02173 | 0.02173 | 0.02173 | 0.0 | 0.06 Output | 3.9023e-05 | 3.9023e-05 | 3.9023e-05 | 0.0 | 0.00 Modify | 0.12174 | 0.12174 | 0.12174 | 0.0 | 0.31 Other | | 0.01041 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311246 ave 311246 max 311246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311246 Ave neighs/atom = 77.8115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.24567001238, Press = -1.14999508096876 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13859.998 -13859.998 -14010.082 -14010.082 290.347 290.347 47844.98 47844.98 2122.0636 2122.0636 59000 -13853.723 -13853.723 -14004.014 -14004.014 290.74778 290.74778 47964.552 47964.552 -628.58459 -628.58459 Loop time of 38.8538 on 1 procs for 1000 steps with 4000 atoms Performance: 2.224 ns/day, 10.793 hours/ns, 25.737 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.7 | 38.7 | 38.7 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021741 | 0.021741 | 0.021741 | 0.0 | 0.06 Output | 5.1236e-05 | 5.1236e-05 | 5.1236e-05 | 0.0 | 0.00 Modify | 0.12168 | 0.12168 | 0.12168 | 0.0 | 0.31 Other | | 0.01043 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311356 ave 311356 max 311356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311356 Ave neighs/atom = 77.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.24854827788, Press = 0.931182068202904 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13853.723 -13853.723 -14004.014 -14004.014 290.74778 290.74778 47964.552 47964.552 -628.58459 -628.58459 60000 -13857.786 -13857.786 -14010.582 -14010.582 295.59521 295.59521 47903.428 47903.428 502.66217 502.66217 Loop time of 38.9333 on 1 procs for 1000 steps with 4000 atoms Performance: 2.219 ns/day, 10.815 hours/ns, 25.685 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.779 | 38.779 | 38.779 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021728 | 0.021728 | 0.021728 | 0.0 | 0.06 Output | 4.5225e-05 | 4.5225e-05 | 4.5225e-05 | 0.0 | 0.00 Modify | 0.12172 | 0.12172 | 0.12172 | 0.0 | 0.31 Other | | 0.01039 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311156 ave 311156 max 311156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311156 Ave neighs/atom = 77.789 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.241075198865, Press = -0.286472994302296 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -13857.786 -13857.786 -14010.582 -14010.582 295.59521 295.59521 47903.428 47903.428 502.66217 502.66217 61000 -13857.391 -13857.391 -14007.798 -14007.798 290.97253 290.97253 47940.252 47940.252 -372.17883 -372.17883 Loop time of 38.8107 on 1 procs for 1000 steps with 4000 atoms Performance: 2.226 ns/day, 10.781 hours/ns, 25.766 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.657 | 38.657 | 38.657 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021738 | 0.021738 | 0.021738 | 0.0 | 0.06 Output | 3.0928e-05 | 3.0928e-05 | 3.0928e-05 | 0.0 | 0.00 Modify | 0.12156 | 0.12156 | 0.12156 | 0.0 | 0.31 Other | | 0.01041 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311330 ave 311330 max 311330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311330 Ave neighs/atom = 77.8325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.238598021301, Press = 0.993564026533828 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 61000 -13857.391 -13857.391 -14007.798 -14007.798 290.97253 290.97253 47940.252 47940.252 -372.17883 -372.17883 62000 -13856.015 -13856.015 -14007.677 -14007.677 293.40077 293.40077 47915.449 47915.449 352.5608 352.5608 Loop time of 38.8046 on 1 procs for 1000 steps with 4000 atoms Performance: 2.227 ns/day, 10.779 hours/ns, 25.770 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.651 | 38.651 | 38.651 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021804 | 0.021804 | 0.021804 | 0.0 | 0.06 Output | 5.1126e-05 | 5.1126e-05 | 5.1126e-05 | 0.0 | 0.00 Modify | 0.12171 | 0.12171 | 0.12171 | 0.0 | 0.31 Other | | 0.0104 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311220 ave 311220 max 311220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311220 Ave neighs/atom = 77.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.200549735578, Press = -0.379788250404085 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 62000 -13856.015 -13856.015 -14007.677 -14007.677 293.40077 293.40077 47915.449 47915.449 352.5608 352.5608 63000 -13860.543 -13860.543 -14011.177 -14011.177 291.41115 291.41115 47923.863 47923.863 -340.25832 -340.25832 Loop time of 38.8597 on 1 procs for 1000 steps with 4000 atoms Performance: 2.223 ns/day, 10.794 hours/ns, 25.734 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.706 | 38.706 | 38.706 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02176 | 0.02176 | 0.02176 | 0.0 | 0.06 Output | 3.7109e-05 | 3.7109e-05 | 3.7109e-05 | 0.0 | 0.00 Modify | 0.12149 | 0.12149 | 0.12149 | 0.0 | 0.31 Other | | 0.01038 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311244 ave 311244 max 311244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311244 Ave neighs/atom = 77.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.196867974487, Press = 0.644789503439013 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 63000 -13860.543 -13860.543 -14011.177 -14011.177 291.41115 291.41115 47923.863 47923.863 -340.25832 -340.25832 64000 -13856.756 -13856.756 -14010.9 -14010.9 298.20218 298.20218 47933.9 47933.9 -482.58464 -482.58464 Loop time of 38.8716 on 1 procs for 1000 steps with 4000 atoms Performance: 2.223 ns/day, 10.798 hours/ns, 25.726 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.718 | 38.718 | 38.718 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021692 | 0.021692 | 0.021692 | 0.0 | 0.06 Output | 4.5886e-05 | 4.5886e-05 | 4.5886e-05 | 0.0 | 0.00 Modify | 0.12168 | 0.12168 | 0.12168 | 0.0 | 0.31 Other | | 0.01044 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311268 ave 311268 max 311268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311268 Ave neighs/atom = 77.817 Neighbor list builds = 0 Dangerous builds = 0 47924.6930239832 LAMMPS calculation completed