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 = 0.005 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_063626065437_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 194.329 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.980 hours/ns, 5.146 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.44 | 193.44 | 193.44 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1407 | 0.1407 | 0.1407 | 0.0 | 0.07 Output | 0.00023654 | 0.00023654 | 0.00023654 | 0.0 | 0.00 Modify | 0.65007 | 0.65007 | 0.65007 | 0.0 | 0.33 Other | | 0.09685 | | | 0.05 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 200.642 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.734 hours/ns, 4.984 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.77 | 199.77 | 199.77 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13967 | 0.13967 | 0.13967 | 0.0 | 0.07 Output | 0.00023434 | 0.00023434 | 0.00023434 | 0.0 | 0.00 Modify | 0.63994 | 0.63994 | 0.63994 | 0.0 | 0.32 Other | | 0.0967 | | | 0.05 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 200.993 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.831 hours/ns, 4.975 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.12 | 200.12 | 200.12 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13862 | 0.13862 | 0.13862 | 0.0 | 0.07 Output | 0.00023803 | 0.00023803 | 0.00023803 | 0.0 | 0.00 Modify | 0.64076 | 0.64076 | 0.64076 | 0.0 | 0.32 Other | | 0.09656 | | | 0.05 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 200.887 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.802 hours/ns, 4.978 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.01 | 200.01 | 200.01 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14041 | 0.14041 | 0.14041 | 0.0 | 0.07 Output | 0.00023628 | 0.00023628 | 0.00023628 | 0.0 | 0.00 Modify | 0.63902 | 0.63902 | 0.63902 | 0.0 | 0.32 Other | | 0.09651 | | | 0.05 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 200.688 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.747 hours/ns, 4.983 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.81 | 199.81 | 199.81 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13926 | 0.13926 | 0.13926 | 0.0 | 0.07 Output | 0.00019088 | 0.00019088 | 0.00019088 | 0.0 | 0.00 Modify | 0.64248 | 0.64248 | 0.64248 | 0.0 | 0.32 Other | | 0.09702 | | | 0.05 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 201.159 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.877 hours/ns, 4.971 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.26 | 200.26 | 200.26 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13875 | 0.13875 | 0.13875 | 0.0 | 0.07 Output | 0.00019139 | 0.00019139 | 0.00019139 | 0.0 | 0.00 Modify | 0.66615 | 0.66615 | 0.66615 | 0.0 | 0.33 Other | | 0.09651 | | | 0.05 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 200.994 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.832 hours/ns, 4.975 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.09 | 200.09 | 200.09 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13997 | 0.13997 | 0.13997 | 0.0 | 0.07 Output | 0.00019275 | 0.00019275 | 0.00019275 | 0.0 | 0.00 Modify | 0.66678 | 0.66678 | 0.66678 | 0.0 | 0.33 Other | | 0.09644 | | | 0.05 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 200.847 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.791 hours/ns, 4.979 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.94 | 199.94 | 199.94 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1406 | 0.1406 | 0.1406 | 0.0 | 0.07 Output | 0.00023979 | 0.00023979 | 0.00023979 | 0.0 | 0.00 Modify | 0.6666 | 0.6666 | 0.6666 | 0.0 | 0.33 Other | | 0.0962 | | | 0.05 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 200.877 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.799 hours/ns, 4.978 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.97 | 199.97 | 199.97 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13915 | 0.13915 | 0.13915 | 0.0 | 0.07 Output | 0.00019363 | 0.00019363 | 0.00019363 | 0.0 | 0.00 Modify | 0.66872 | 0.66872 | 0.66872 | 0.0 | 0.33 Other | | 0.09641 | | | 0.05 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 201.301 on 1 procs for 1000 steps with 4000 atoms Performance: 0.429 ns/day, 55.917 hours/ns, 4.968 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.4 | 200.4 | 200.4 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13927 | 0.13927 | 0.13927 | 0.0 | 0.07 Output | 0.00019078 | 0.00019078 | 0.00019078 | 0.0 | 0.00 Modify | 0.66748 | 0.66748 | 0.66748 | 0.0 | 0.33 Other | | 0.09704 | | | 0.05 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 200.932 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.814 hours/ns, 4.977 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.03 | 200.03 | 200.03 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13992 | 0.13992 | 0.13992 | 0.0 | 0.07 Output | 0.00019059 | 0.00019059 | 0.00019059 | 0.0 | 0.00 Modify | 0.66734 | 0.66734 | 0.66734 | 0.0 | 0.33 Other | | 0.09699 | | | 0.05 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 200.738 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.761 hours/ns, 4.982 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.83 | 199.83 | 199.83 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13982 | 0.13982 | 0.13982 | 0.0 | 0.07 Output | 0.00019208 | 0.00019208 | 0.00019208 | 0.0 | 0.00 Modify | 0.66645 | 0.66645 | 0.66645 | 0.0 | 0.33 Other | | 0.09698 | | | 0.05 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 200.873 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.798 hours/ns, 4.978 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.97 | 199.97 | 199.97 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13953 | 0.13953 | 0.13953 | 0.0 | 0.07 Output | 0.0001931 | 0.0001931 | 0.0001931 | 0.0 | 0.00 Modify | 0.66709 | 0.66709 | 0.66709 | 0.0 | 0.33 Other | | 0.09574 | | | 0.05 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 14013.705 -14013.705 273.8686 273.8686 47913.932 47913.932 -537.43217 -537.43217 Loop time of 198.125 on 1 procs for 1000 steps with 4000 atoms Performance: 0.436 ns/day, 55.035 hours/ns, 5.047 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.21 | 197.21 | 197.21 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14142 | 0.14142 | 0.14142 | 0.0 | 0.07 Output | 0.00046816 | 0.00046816 | 0.00046816 | 0.0 | 0.00 Modify | 0.67063 | 0.67063 | 0.67063 | 0.0 | 0.34 Other | | 0.09796 | | | 0.05 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: 311514 ave 311514 max 311514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311514 Ave neighs/atom = 77.8785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.053841617159, Press = 0.99518310820685 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 -13872.139 -13872.139 -14013.705 -14013.705 273.8686 273.8686 47913.932 47913.932 -537.43217 -537.43217 15000 -13879.09 -13879.09 -14019.725 -14019.725 272.06702 272.06702 47872.854 47872.854 -93.011886 -93.011886 Loop time of 223.423 on 1 procs for 1000 steps with 4000 atoms Performance: 0.387 ns/day, 62.062 hours/ns, 4.476 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 | 222.36 | 222.36 | 222.36 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15865 | 0.15865 | 0.15865 | 0.0 | 0.07 Output | 0.000192 | 0.000192 | 0.000192 | 0.0 | 0.00 Modify | 0.79588 | 0.79588 | 0.79588 | 0.0 | 0.36 Other | | 0.1065 | | | 0.05 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: 311326 ave 311326 max 311326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311326 Ave neighs/atom = 77.8315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187708855445, Press = 3.89243967075944 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 -13879.09 -13879.09 -14019.725 -14019.725 272.06702 272.06702 47872.854 47872.854 -93.011886 -93.011886 16000 -13882.526 -13882.526 -14022.502 -14022.502 270.79217 270.79217 47843.465 47843.465 497.32467 497.32467 Loop time of 236.609 on 1 procs for 1000 steps with 4000 atoms Performance: 0.365 ns/day, 65.725 hours/ns, 4.226 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 | 235.48 | 235.48 | 235.48 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16658 | 0.16658 | 0.16658 | 0.0 | 0.07 Output | 0.0002413 | 0.0002413 | 0.0002413 | 0.0 | 0.00 Modify | 0.85167 | 0.85167 | 0.85167 | 0.0 | 0.36 Other | | 0.1092 | | | 0.05 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: 311328 ave 311328 max 311328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311328 Ave neighs/atom = 77.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.159243349526, Press = 3.81998314564618 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 -13882.526 -13882.526 -14022.502 -14022.502 270.79217 270.79217 47843.465 47843.465 497.32467 497.32467 17000 -13874.87 -13874.87 -14016.189 -14016.189 273.39209 273.39209 47860.677 47860.677 750.50227 750.50227 Loop time of 231.898 on 1 procs for 1000 steps with 4000 atoms Performance: 0.373 ns/day, 64.416 hours/ns, 4.312 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 | 230.8 | 230.8 | 230.8 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16282 | 0.16282 | 0.16282 | 0.0 | 0.07 Output | 0.00018934 | 0.00018934 | 0.00018934 | 0.0 | 0.00 Modify | 0.82669 | 0.82669 | 0.82669 | 0.0 | 0.36 Other | | 0.1073 | | | 0.05 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: 311474 ave 311474 max 311474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311474 Ave neighs/atom = 77.8685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.066185050252, Press = 1.51790429886594 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 -13874.87 -13874.87 -14016.189 -14016.189 273.39209 273.39209 47860.677 47860.677 750.50227 750.50227 18000 -13878.826 -13878.826 -14019.507 -14019.507 272.15509 272.15509 47903.9 47903.9 -978.93594 -978.93594 Loop time of 200.003 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.556 hours/ns, 5.000 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 | 199.08 | 199.08 | 199.08 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14514 | 0.14514 | 0.14514 | 0.0 | 0.07 Output | 0.00019108 | 0.00019108 | 0.00019108 | 0.0 | 0.00 Modify | 0.67725 | 0.67725 | 0.67725 | 0.0 | 0.34 Other | | 0.09772 | | | 0.05 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: 311320 ave 311320 max 311320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311320 Ave neighs/atom = 77.83 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.204684350225, Press = 0.312241285765854 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 -13878.826 -13878.826 -14019.507 -14019.507 272.15509 272.15509 47903.9 47903.9 -978.93594 -978.93594 19000 -13872.781 -13872.781 -14012.984 -14012.984 271.23253 271.23253 47912.244 47912.244 -462.13153 -462.13153 Loop time of 212.048 on 1 procs for 1000 steps with 4000 atoms Performance: 0.407 ns/day, 58.902 hours/ns, 4.716 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.06 | 211.06 | 211.06 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15228 | 0.15228 | 0.15228 | 0.0 | 0.07 Output | 0.00019009 | 0.00019009 | 0.00019009 | 0.0 | 0.00 Modify | 0.73551 | 0.73551 | 0.73551 | 0.0 | 0.35 Other | | 0.1001 | | | 0.05 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: 311362 ave 311362 max 311362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311362 Ave neighs/atom = 77.8405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.268473965983, Press = 4.24732051230409 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 -13872.781 -13872.781 -14012.984 -14012.984 271.23253 271.23253 47912.244 47912.244 -462.13153 -462.13153 20000 -13879.95 -13879.95 -14021.656 -14021.656 274.13995 274.13995 47800.713 47800.713 1841.5037 1841.5037 Loop time of 199.42 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.394 hours/ns, 5.015 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.51 | 198.51 | 198.51 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14491 | 0.14491 | 0.14491 | 0.0 | 0.07 Output | 0.00019118 | 0.00019118 | 0.00019118 | 0.0 | 0.00 Modify | 0.66904 | 0.66904 | 0.66904 | 0.0 | 0.34 Other | | 0.0945 | | | 0.05 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 = 273.332588152028, Press = 2.31737692374009 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 -13879.95 -13879.95 -14021.656 -14021.656 274.13995 274.13995 47800.713 47800.713 1841.5037 1841.5037 21000 -13877.494 -13877.494 -14019.5 -14019.5 274.72002 274.72002 47889.36 47889.36 -368.36832 -368.36832 Loop time of 202.49 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.247 hours/ns, 4.939 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.56 | 201.56 | 201.56 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14714 | 0.14714 | 0.14714 | 0.0 | 0.07 Output | 0.00019246 | 0.00019246 | 0.00019246 | 0.0 | 0.00 Modify | 0.68731 | 0.68731 | 0.68731 | 0.0 | 0.34 Other | | 0.09637 | | | 0.05 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: 311542 ave 311542 max 311542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311542 Ave neighs/atom = 77.8855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.291359807004, Press = -1.71911594642972 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 -13877.494 -13877.494 -14019.5 -14019.5 274.72002 274.72002 47889.36 47889.36 -368.36832 -368.36832 22000 -13878.642 -13878.642 -14018.781 -14018.781 271.10699 271.10699 47930.34 47930.34 -1638.8412 -1638.8412 Loop time of 199.004 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.279 hours/ns, 5.025 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.09 | 198.09 | 198.09 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14402 | 0.14402 | 0.14402 | 0.0 | 0.07 Output | 0.00019135 | 0.00019135 | 0.00019135 | 0.0 | 0.00 Modify | 0.67155 | 0.67155 | 0.67155 | 0.0 | 0.34 Other | | 0.0967 | | | 0.05 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: 311422 ave 311422 max 311422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311422 Ave neighs/atom = 77.8555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.256589724048, Press = 2.9376362908196 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 -13878.642 -13878.642 -14018.781 -14018.781 271.10699 271.10699 47930.34 47930.34 -1638.8412 -1638.8412 23000 -13878.895 -13878.895 -14017.421 -14017.421 267.98784 267.98784 47846.491 47846.491 984.11097 984.11097 Loop time of 199.19 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.330 hours/ns, 5.020 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 | 198.27 | 198.27 | 198.27 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14334 | 0.14334 | 0.14334 | 0.0 | 0.07 Output | 0.00019307 | 0.00019307 | 0.00019307 | 0.0 | 0.00 Modify | 0.67404 | 0.67404 | 0.67404 | 0.0 | 0.34 Other | | 0.09707 | | | 0.05 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: 311354 ave 311354 max 311354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311354 Ave neighs/atom = 77.8385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.13047426061, Press = 3.07779434923162 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 -13878.895 -13878.895 -14017.421 -14017.421 267.98784 267.98784 47846.491 47846.491 984.11097 984.11097 24000 -13878.837 -13878.837 -14020.066 -14020.066 273.21767 273.21767 47857.189 47857.189 436.40764 436.40764 Loop time of 198.18 on 1 procs for 1000 steps with 4000 atoms Performance: 0.436 ns/day, 55.050 hours/ns, 5.046 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.27 | 197.27 | 197.27 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14322 | 0.14322 | 0.14322 | 0.0 | 0.07 Output | 0.00019233 | 0.00019233 | 0.00019233 | 0.0 | 0.00 Modify | 0.6694 | 0.6694 | 0.6694 | 0.0 | 0.34 Other | | 0.09852 | | | 0.05 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: 311468 ave 311468 max 311468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311468 Ave neighs/atom = 77.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.087075968127, Press = 0.69472967676939 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 -13878.837 -13878.837 -14020.066 -14020.066 273.21767 273.21767 47857.189 47857.189 436.40764 436.40764 25000 -13874.302 -13874.302 -14014.875 -14014.875 271.94696 271.94696 47906.137 47906.137 -395.83522 -395.83522 Loop time of 197.61 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.892 hours/ns, 5.060 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.7 | 196.7 | 196.7 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14221 | 0.14221 | 0.14221 | 0.0 | 0.07 Output | 0.00019492 | 0.00019492 | 0.00019492 | 0.0 | 0.00 Modify | 0.66801 | 0.66801 | 0.66801 | 0.0 | 0.34 Other | | 0.09799 | | | 0.05 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: 311450 ave 311450 max 311450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311450 Ave neighs/atom = 77.8625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.063828360589, Press = 0.960708999280371 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 -13874.302 -13874.302 -14014.875 -14014.875 271.94696 271.94696 47906.137 47906.137 -395.83522 -395.83522 26000 -13879.254 -13879.254 -14018.122 -14018.122 268.6506 268.6506 47884.518 47884.518 -126.71624 -126.71624 Loop time of 197.505 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.863 hours/ns, 5.063 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.6 | 196.6 | 196.6 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14173 | 0.14173 | 0.14173 | 0.0 | 0.07 Output | 0.00019227 | 0.00019227 | 0.00019227 | 0.0 | 0.00 Modify | 0.66727 | 0.66727 | 0.66727 | 0.0 | 0.34 Other | | 0.09791 | | | 0.05 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: 311358 ave 311358 max 311358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311358 Ave neighs/atom = 77.8395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.141016971386, Press = 3.3671210301507 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 -13879.254 -13879.254 -14018.122 -14018.122 268.6506 268.6506 47884.518 47884.518 -126.71624 -126.71624 27000 -13874.108 -13874.108 -14014.923 -14014.923 272.41585 272.41585 47792.655 47792.655 2851.4057 2851.4057 Loop time of 197.461 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.850 hours/ns, 5.064 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.55 | 196.55 | 196.55 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14269 | 0.14269 | 0.14269 | 0.0 | 0.07 Output | 0.00019275 | 0.00019275 | 0.00019275 | 0.0 | 0.00 Modify | 0.66836 | 0.66836 | 0.66836 | 0.0 | 0.34 Other | | 0.0976 | | | 0.05 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: 311464 ave 311464 max 311464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311464 Ave neighs/atom = 77.866 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.170087829844, Press = 1.9757966720401 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 -13874.108 -13874.108 -14014.923 -14014.923 272.41585 272.41585 47792.655 47792.655 2851.4057 2851.4057 28000 -13878.474 -13878.474 -14018.365 -14018.365 270.63028 270.63028 47891.396 47891.396 -318.09646 -318.09646 Loop time of 197.333 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.815 hours/ns, 5.068 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.43 | 196.43 | 196.43 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14316 | 0.14316 | 0.14316 | 0.0 | 0.07 Output | 0.00019103 | 0.00019103 | 0.00019103 | 0.0 | 0.00 Modify | 0.66633 | 0.66633 | 0.66633 | 0.0 | 0.34 Other | | 0.09781 | | | 0.05 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: 311436 ave 311436 max 311436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311436 Ave neighs/atom = 77.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.251622939477, Press = -0.845880414019677 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 -13878.474 -13878.474 -14018.365 -14018.365 270.63028 270.63028 47891.396 47891.396 -318.09646 -318.09646 29000 -13880.137 -13880.137 -14019.422 -14019.422 269.45688 269.45688 47892.361 47892.361 -620.1612 -620.1612 Loop time of 197.401 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.834 hours/ns, 5.066 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.49 | 196.49 | 196.49 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14126 | 0.14126 | 0.14126 | 0.0 | 0.07 Output | 0.00019157 | 0.00019157 | 0.00019157 | 0.0 | 0.00 Modify | 0.66883 | 0.66883 | 0.66883 | 0.0 | 0.34 Other | | 0.09777 | | | 0.05 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: 311424 ave 311424 max 311424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311424 Ave neighs/atom = 77.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.261237151218, Press = 1.96079591159849 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 -13880.137 -13880.137 -14019.422 -14019.422 269.45688 269.45688 47892.361 47892.361 -620.1612 -620.1612 30000 -13876.623 -13876.623 -14018.258 -14018.258 274.00285 274.00285 47848.765 47848.765 839.08104 839.08104 Loop time of 197.35 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.819 hours/ns, 5.067 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.44 | 196.44 | 196.44 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14159 | 0.14159 | 0.14159 | 0.0 | 0.07 Output | 0.00019252 | 0.00019252 | 0.00019252 | 0.0 | 0.00 Modify | 0.66707 | 0.66707 | 0.66707 | 0.0 | 0.34 Other | | 0.09781 | | | 0.05 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: 311446 ave 311446 max 311446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311446 Ave neighs/atom = 77.8615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.251255197957, Press = 1.62341717000709 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 -13876.623 -13876.623 -14018.258 -14018.258 274.00285 274.00285 47848.765 47848.765 839.08104 839.08104 31000 -13879.608 -13879.608 -14017.828 -14017.828 267.39577 267.39577 47852.47 47852.47 759.92398 759.92398 Loop time of 197.575 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.882 hours/ns, 5.061 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.67 | 196.67 | 196.67 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14178 | 0.14178 | 0.14178 | 0.0 | 0.07 Output | 0.00019556 | 0.00019556 | 0.00019556 | 0.0 | 0.00 Modify | 0.66741 | 0.66741 | 0.66741 | 0.0 | 0.34 Other | | 0.09775 | | | 0.05 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: 311460 ave 311460 max 311460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311460 Ave neighs/atom = 77.865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.22863595506, Press = 0.839727110485927 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 -13879.608 -13879.608 -14017.828 -14017.828 267.39577 267.39577 47852.47 47852.47 759.92398 759.92398 32000 -13876.702 -13876.702 -14015.739 -14015.739 268.97589 268.97589 47915.534 47915.534 -880.89242 -880.89242 Loop time of 197.605 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.890 hours/ns, 5.061 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.7 | 196.7 | 196.7 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14131 | 0.14131 | 0.14131 | 0.0 | 0.07 Output | 0.00019085 | 0.00019085 | 0.00019085 | 0.0 | 0.00 Modify | 0.66825 | 0.66825 | 0.66825 | 0.0 | 0.34 Other | | 0.09702 | | | 0.05 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: 311414 ave 311414 max 311414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311414 Ave neighs/atom = 77.8535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.237840903584, Press = 0.233942617692581 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 -13876.702 -13876.702 -14015.739 -14015.739 268.97589 268.97589 47915.534 47915.534 -880.89242 -880.89242 33000 -13881.064 -13881.064 -14020.424 -14020.424 269.60225 269.60225 47882.437 47882.437 -347.46031 -347.46031 Loop time of 197.32 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.811 hours/ns, 5.068 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.41 | 196.41 | 196.41 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14187 | 0.14187 | 0.14187 | 0.0 | 0.07 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.66779 | 0.66779 | 0.66779 | 0.0 | 0.34 Other | | 0.09875 | | | 0.05 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: 311338 ave 311338 max 311338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311338 Ave neighs/atom = 77.8345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.20620259213, Press = 2.79095363918112 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 -13881.064 -13881.064 -14020.424 -14020.424 269.60225 269.60225 47882.437 47882.437 -347.46031 -347.46031 34000 -13876.352 -13876.352 -14018.953 -14018.953 275.87197 275.87197 47832.673 47832.673 1321.8287 1321.8287 Loop time of 197.495 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.860 hours/ns, 5.063 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.59 | 196.59 | 196.59 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14205 | 0.14205 | 0.14205 | 0.0 | 0.07 Output | 0.00019384 | 0.00019384 | 0.00019384 | 0.0 | 0.00 Modify | 0.66805 | 0.66805 | 0.66805 | 0.0 | 0.34 Other | | 0.09731 | | | 0.05 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: 311468 ave 311468 max 311468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311468 Ave neighs/atom = 77.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.189269795958, Press = 1.30820831361991 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, newtones: 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 198.968 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.269 hours/ns, 5.026 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.05 | 198.05 | 198.05 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14203 | 0.14203 | 0.14203 | 0.0 | 0.07 Output | 0.00024797 | 0.00024797 | 0.00024797 | 0.0 | 0.00 Modify | 0.67139 | 0.67139 | 0.67139 | 0.0 | 0.34 Other | | 0.09964 | | | 0.05 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 198.965 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.268 hours/ns, 5.026 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.05 | 198.05 | 198.05 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14184 | 0.14184 | 0.14184 | 0.0 | 0.07 Output | 0.00019272 | 0.00019272 | 0.00019272 | 0.0 | 0.00 Modify | 0.67327 | 0.67327 | 0.67327 | 0.0 | 0.34 Other | | 0.09763 | | | 0.05 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 199.365 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.379 hours/ns, 5.016 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.45 | 198.45 | 198.45 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14137 | 0.14137 | 0.14137 | 0.0 | 0.07 Output | 0.00019306 | 0.00019306 | 0.00019306 | 0.0 | 0.00 Modify | 0.67352 | 0.67352 | 0.67352 | 0.0 | 0.34 Other | | 0.09818 | | | 0.05 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 199.476 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.410 hours/ns, 5.013 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.56 | 198.56 | 198.56 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14159 | 0.14159 | 0.14159 | 0.0 | 0.07 Output | 0.00024847 | 0.00024847 | 0.00024847 | 0.0 | 0.00 Modify | 0.67541 | 0.67541 | 0.67541 | 0.0 | 0.34 Other | | 0.09857 | | | 0.05 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 199.136 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.316 hours/ns, 5.022 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.22 | 198.22 | 198.22 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14169 | 0.14169 | 0.14169 | 0.0 | 0.07 Output | 0.00019289 | 0.00019289 | 0.00019289 | 0.0 | 0.00 Modify | 0.67271 | 0.67271 | 0.67271 | 0.0 | 0.34 Other | | 0.09774 | | | 0.05 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 198.805 on 1 procs for 1000 steps with 4000 atoms Performance: 0.435 ns/day, 55.224 hours/ns, 5.030 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.89 | 197.89 | 197.89 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14157 | 0.14157 | 0.14157 | 0.0 | 0.07 Output | 0.00019266 | 0.00019266 | 0.00019266 | 0.0 | 0.00 Modify | 0.67195 | 0.67195 | 0.67195 | 0.0 | 0.34 Other | | 0.09835 | | | 0.05 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 198.856 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.238 hours/ns, 5.029 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.94 | 197.94 | 197.94 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14261 | 0.14261 | 0.14261 | 0.0 | 0.07 Output | 0.00019302 | 0.00019302 | 0.00019302 | 0.0 | 0.00 Modify | 0.67315 | 0.67315 | 0.67315 | 0.0 | 0.34 Other | | 0.09767 | | | 0.05 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 199.037 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.288 hours/ns, 5.024 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.13 | 198.13 | 198.13 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14202 | 0.14202 | 0.14202 | 0.0 | 0.07 Output | 0.00019255 | 0.00019255 | 0.00019255 | 0.0 | 0.00 Modify | 0.67243 | 0.67243 | 0.67243 | 0.0 | 0.34 Other | | 0.0975 | | | 0.05 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 198.83 on 1 procs for 1000 steps with 4000 atoms Performance: 0.435 ns/day, 55.230 hours/ns, 5.029 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.92 | 197.92 | 197.92 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1417 | 0.1417 | 0.1417 | 0.0 | 0.07 Output | 0.00019338 | 0.00019338 | 0.00019338 | 0.0 | 0.00 Modify | 0.67303 | 0.67303 | 0.67303 | 0.0 | 0.34 Other | | 0.09823 | | | 0.05 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 198.997 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.277 hours/ns, 5.025 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.08 | 198.08 | 198.08 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14183 | 0.14183 | 0.14183 | 0.0 | 0.07 Output | 0.00019422 | 0.00019422 | 0.00019422 | 0.0 | 0.00 Modify | 0.6738 | 0.6738 | 0.6738 | 0.0 | 0.34 Other | | 0.09751 | | | 0.05 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 198.62 on 1 procs for 1000 steps with 4000 atoms Performance: 0.435 ns/day, 55.172 hours/ns, 5.035 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.71 | 197.71 | 197.71 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14062 | 0.14062 | 0.14062 | 0.0 | 0.07 Output | 0.00019157 | 0.00019157 | 0.00019157 | 0.0 | 0.00 Modify | 0.67204 | 0.67204 | 0.67204 | 0.0 | 0.34 Other | | 0.09813 | | | 0.05 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 199.137 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.316 hours/ns, 5.022 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.22 | 198.22 | 198.22 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14198 | 0.14198 | 0.14198 | 0.0 | 0.07 Output | 0.00025007 | 0.00025007 | 0.00025007 | 0.0 | 0.00 Modify | 0.67189 | 0.67189 | 0.67189 | 0.0 | 0.34 Other | | 0.09812 | | | 0.05 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 199.097 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.305 hours/ns, 5.023 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.18 | 198.18 | 198.18 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14087 | 0.14087 | 0.14087 | 0.0 | 0.07 Output | 0.00024476 | 0.00024476 | 0.00024476 | 0.0 | 0.00 Modify | 0.67398 | 0.67398 | 0.67398 | 0.0 | 0.34 Other | | 0.09794 | | | 0.05 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 199.108 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.308 hours/ns, 5.022 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.2 | 198.2 | 198.2 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14098 | 0.14098 | 0.14098 | 0.0 | 0.07 Output | 0.00019285 | 0.00019285 | 0.00019285 | 0.0 | 0.00 Modify | 0.67354 | 0.67354 | 0.67354 | 0.0 | 0.34 Other | | 0.09832 | | | 0.05 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 198.839 on 1 procs for 1000 steps with 4000 atoms Performance: 0.435 ns/day, 55.233 hours/ns, 5.029 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.93 | 197.93 | 197.93 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14092 | 0.14092 | 0.14092 | 0.0 | 0.07 Output | 0.00019186 | 0.00019186 | 0.00019186 | 0.0 | 0.00 Modify | 0.67342 | 0.67342 | 0.67342 | 0.0 | 0.34 Other | | 0.09842 | | | 0.05 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 198.863 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.240 hours/ns, 5.029 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.95 | 197.95 | 197.95 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14192 | 0.14192 | 0.14192 | 0.0 | 0.07 Output | 0.00019297 | 0.00019297 | 0.00019297 | 0.0 | 0.00 Modify | 0.67308 | 0.67308 | 0.67308 | 0.0 | 0.34 Other | | 0.0971 | | | 0.05 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 198.91 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.253 hours/ns, 5.027 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198 | 198 | 198 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14187 | 0.14187 | 0.14187 | 0.0 | 0.07 Output | 0.00019228 | 0.00019228 | 0.00019228 | 0.0 | 0.00 Modify | 0.67346 | 0.67346 | 0.67346 | 0.0 | 0.34 Other | | 0.09827 | | | 0.05 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 198.957 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.266 hours/ns, 5.026 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.04 | 198.04 | 198.04 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14133 | 0.14133 | 0.14133 | 0.0 | 0.07 Output | 0.00046188 | 0.00046188 | 0.00046188 | 0.0 | 0.00 Modify | 0.67323 | 0.67323 | 0.67323 | 0.0 | 0.34 Other | | 0.09821 | | | 0.05 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 198.773 on 1 procs for 1000 steps with 4000 atoms Performance: 0.435 ns/day, 55.215 hours/ns, 5.031 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.86 | 197.86 | 197.86 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14244 | 0.14244 | 0.14244 | 0.0 | 0.07 Output | 0.00019344 | 0.00019344 | 0.00019344 | 0.0 | 0.00 Modify | 0.67178 | 0.67178 | 0.67178 | 0.0 | 0.34 Other | | 0.09824 | | | 0.05 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 198.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.435 ns/day, 55.219 hours/ns, 5.030 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.88 | 197.88 | 197.88 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14156 | 0.14156 | 0.14156 | 0.0 | 0.07 Output | 0.00019573 | 0.00019573 | 0.00019573 | 0.0 | 0.00 Modify | 0.67424 | 0.67424 | 0.67424 | 0.0 | 0.34 Other | | 0.09735 | | | 0.05 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 198.957 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.266 hours/ns, 5.026 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.05 | 198.05 | 198.05 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14116 | 0.14116 | 0.14116 | 0.0 | 0.07 Output | 0.00019378 | 0.00019378 | 0.00019378 | 0.0 | 0.00 Modify | 0.67186 | 0.67186 | 0.67186 | 0.0 | 0.34 Other | | 0.09809 | | | 0.05 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 198.872 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.242 hours/ns, 5.028 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.96 | 197.96 | 197.96 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14191 | 0.14191 | 0.14191 | 0.0 | 0.07 Output | 0.00019437 | 0.00019437 | 0.00019437 | 0.0 | 0.00 Modify | 0.67369 | 0.67369 | 0.67369 | 0.0 | 0.34 Other | | 0.09806 | | | 0.05 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 198.96 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.267 hours/ns, 5.026 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.05 | 198.05 | 198.05 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14147 | 0.14147 | 0.14147 | 0.0 | 0.07 Output | 0.00019347 | 0.00019347 | 0.00019347 | 0.0 | 0.00 Modify | 0.67385 | 0.67385 | 0.67385 | 0.0 | 0.34 Other | | 0.0975 | | | 0.05 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 199.036 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.288 hours/ns, 5.024 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.12 | 198.12 | 198.12 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14128 | 0.14128 | 0.14128 | 0.0 | 0.07 Output | 0.0001931 | 0.0001931 | 0.0001931 | 0.0 | 0.00 Modify | 0.67348 | 0.67348 | 0.67348 | 0.0 | 0.34 Other | | 0.09744 | | | 0.05 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 199.195 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.332 hours/ns, 5.020 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.28 | 198.28 | 198.28 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14193 | 0.14193 | 0.14193 | 0.0 | 0.07 Output | 0.00019562 | 0.00019562 | 0.00019562 | 0.0 | 0.00 Modify | 0.67281 | 0.67281 | 0.67281 | 0.0 | 0.34 Other | | 0.09824 | | | 0.05 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 199.169 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.325 hours/ns, 5.021 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.26 | 198.26 | 198.26 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14258 | 0.14258 | 0.14258 | 0.0 | 0.07 Output | 0.00019317 | 0.00019317 | 0.00019317 | 0.0 | 0.00 Modify | 0.67264 | 0.67264 | 0.67264 | 0.0 | 0.34 Other | | 0.0973 | | | 0.05 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 198.743 on 1 procs for 1000 steps with 4000 atoms Performance: 0.435 ns/day, 55.207 hours/ns, 5.032 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.83 | 197.83 | 197.83 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14216 | 0.14216 | 0.14216 | 0.0 | 0.07 Output | 0.00019376 | 0.00019376 | 0.00019376 | 0.0 | 0.00 Modify | 0.67163 | 0.67163 | 0.67163 | 0.0 | 0.34 Other | | 0.09828 | | | 0.05 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 198.825 on 1 procs for 1000 steps with 4000 atoms Performance: 0.435 ns/day, 55.229 hours/ns, 5.030 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.91 | 197.91 | 197.91 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14269 | 0.14269 | 0.14269 | 0.0 | 0.07 Output | 0.0001943 | 0.0001943 | 0.0001943 | 0.0 | 0.00 Modify | 0.67394 | 0.67394 | 0.67394 | 0.0 | 0.34 Other | | 0.09688 | | | 0.05 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 199.176 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.327 hours/ns, 5.021 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.26 | 198.26 | 198.26 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14094 | 0.14094 | 0.14094 | 0.0 | 0.07 Output | 0.00019326 | 0.00019326 | 0.00019326 | 0.0 | 0.00 Modify | 0.6734 | 0.6734 | 0.6734 | 0.0 | 0.34 Other | | 0.09835 | | | 0.05 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 199.032 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.287 hours/ns, 5.024 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.12 | 198.12 | 198.12 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14227 | 0.14227 | 0.14227 | 0.0 | 0.07 Output | 0.00024515 | 0.00024515 | 0.00024515 | 0.0 | 0.00 Modify | 0.67239 | 0.67239 | 0.67239 | 0.0 | 0.34 Other | | 0.09762 | | | 0.05 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