LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.6133157 3.6133157 3.6133157 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133157 36.133157 36.133157) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133157 36.133157 36.133157) create_atoms CPU = 0.007 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 47175.6305927869 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_353393547686_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13987.791 -13987.791 -14160 -14160 333.15 333.15 47175.631 47175.631 3899.0314 3899.0314 1000 -13806.771 -13806.771 -13983.579 -13983.579 342.04825 342.04825 48014.966 48014.966 494.04879 494.04879 Loop time of 291.966 on 1 procs for 1000 steps with 4000 atoms Performance: 0.296 ns/day, 81.102 hours/ns, 3.425 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 | 290.92 | 290.92 | 290.92 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16069 | 0.16069 | 0.16069 | 0.0 | 0.06 Output | 0.0002906 | 0.0002906 | 0.0002906 | 0.0 | 0.00 Modify | 0.77654 | 0.77654 | 0.77654 | 0.0 | 0.27 Other | | 0.1032 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000.0 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13806.771 -13806.771 -13983.579 -13983.579 342.04825 342.04825 48014.966 48014.966 494.04879 494.04879 2000 -13818.69 -13818.69 -13991.517 -13991.517 334.34412 334.34412 48038.655 48038.655 -1046.8354 -1046.8354 Loop time of 305.149 on 1 procs for 1000 steps with 4000 atoms Performance: 0.283 ns/day, 84.764 hours/ns, 3.277 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 | 304.06 | 304.06 | 304.06 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16328 | 0.16328 | 0.16328 | 0.0 | 0.05 Output | 0.00026216 | 0.00026216 | 0.00026216 | 0.0 | 0.00 Modify | 0.8166 | 0.8166 | 0.8166 | 0.0 | 0.27 Other | | 0.1064 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343476.0 ave 343476 max 343476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343476 Ave neighs/atom = 85.869000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13818.69 -13818.69 -13991.517 -13991.517 334.34412 334.34412 48038.655 48038.655 -1046.8354 -1046.8354 3000 -13815.169 -13815.169 -13991.258 -13991.258 340.65683 340.65683 48023.876 48023.876 -350.45651 -350.45651 Loop time of 305.002 on 1 procs for 1000 steps with 4000 atoms Performance: 0.283 ns/day, 84.723 hours/ns, 3.279 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 | 303.91 | 303.91 | 303.91 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16442 | 0.16442 | 0.16442 | 0.0 | 0.05 Output | 0.00026457 | 0.00026457 | 0.00026457 | 0.0 | 0.00 Modify | 0.8194 | 0.8194 | 0.8194 | 0.0 | 0.27 Other | | 0.1068 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343410.0 ave 343410 max 343410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343410 Ave neighs/atom = 85.852500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13815.169 -13815.169 -13991.258 -13991.258 340.65683 340.65683 48023.876 48023.876 -350.45651 -350.45651 4000 -13814.759 -13814.759 -13988.089 -13988.089 335.31915 335.31915 48032.291 48032.291 -376.54509 -376.54509 Loop time of 283.785 on 1 procs for 1000 steps with 4000 atoms Performance: 0.304 ns/day, 78.829 hours/ns, 3.524 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.82 | 282.82 | 282.82 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15321 | 0.15321 | 0.15321 | 0.0 | 0.05 Output | 0.00026172 | 0.00026172 | 0.00026172 | 0.0 | 0.00 Modify | 0.71563 | 0.71563 | 0.71563 | 0.0 | 0.25 Other | | 0.09849 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343522.0 ave 343522 max 343522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343522 Ave neighs/atom = 85.880500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13814.759 -13814.759 -13988.089 -13988.089 335.31915 335.31915 48032.291 48032.291 -376.54509 -376.54509 5000 -13819.694 -13819.694 -13986.761 -13986.761 323.20247 323.20247 48025.151 48025.151 -56.364516 -56.364516 Loop time of 305.181 on 1 procs for 1000 steps with 4000 atoms Performance: 0.283 ns/day, 84.772 hours/ns, 3.277 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 | 304.1 | 304.1 | 304.1 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16354 | 0.16354 | 0.16354 | 0.0 | 0.05 Output | 0.00028964 | 0.00028964 | 0.00028964 | 0.0 | 0.00 Modify | 0.81284 | 0.81284 | 0.81284 | 0.0 | 0.27 Other | | 0.1064 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343478.0 ave 343478 max 343478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343478 Ave neighs/atom = 85.869500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.70072279263, Press = 165.824547021658 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13819.694 -13819.694 -13986.761 -13986.761 323.20247 323.20247 48025.151 48025.151 -56.364516 -56.364516 6000 -13811.401 -13811.401 -13986.879 -13986.879 339.47483 339.47483 48057.208 48057.208 -763.3969 -763.3969 Loop time of 306.442 on 1 procs for 1000 steps with 4000 atoms Performance: 0.282 ns/day, 85.123 hours/ns, 3.263 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 | 305.37 | 305.37 | 305.37 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16203 | 0.16203 | 0.16203 | 0.0 | 0.05 Output | 0.00018199 | 0.00018199 | 0.00018199 | 0.0 | 0.00 Modify | 0.80654 | 0.80654 | 0.80654 | 0.0 | 0.26 Other | | 0.1033 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343518.0 ave 343518 max 343518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343518 Ave neighs/atom = 85.879500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.418478410618, Press = 3.05301463732849 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13811.401 -13811.401 -13986.879 -13986.879 339.47483 339.47483 48057.208 48057.208 -763.3969 -763.3969 7000 -13819.65 -13819.65 -13988.463 -13988.463 326.58037 326.58037 48027.822 48027.822 -231.81156 -231.81156 Loop time of 282.029 on 1 procs for 1000 steps with 4000 atoms Performance: 0.306 ns/day, 78.341 hours/ns, 3.546 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 281.03 | 281.03 | 281.03 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15455 | 0.15455 | 0.15455 | 0.0 | 0.05 Output | 0.00022163 | 0.00022163 | 0.00022163 | 0.0 | 0.00 Modify | 0.74559 | 0.74559 | 0.74559 | 0.0 | 0.26 Other | | 0.09943 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343488.0 ave 343488 max 343488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343488 Ave neighs/atom = 85.872000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876306519351, Press = -26.4790482583178 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13819.65 -13819.65 -13988.463 -13988.463 326.58037 326.58037 48027.822 48027.822 -231.81156 -231.81156 8000 -13817.323 -13817.323 -13988.808 -13988.808 331.75022 331.75022 47955.387 47955.387 1691.3775 1691.3775 Loop time of 261.34 on 1 procs for 1000 steps with 4000 atoms Performance: 0.331 ns/day, 72.594 hours/ns, 3.826 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 | 260.44 | 260.44 | 260.44 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14581 | 0.14581 | 0.14581 | 0.0 | 0.06 Output | 0.00017933 | 0.00017933 | 0.00017933 | 0.0 | 0.00 Modify | 0.66083 | 0.66083 | 0.66083 | 0.0 | 0.25 Other | | 0.09356 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343424.0 ave 343424 max 343424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343424 Ave neighs/atom = 85.856000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.088049346775, Press = -18.5966108874204 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13817.323 -13817.323 -13988.808 -13988.808 331.75022 331.75022 47955.387 47955.387 1691.3775 1691.3775 9000 -13813.334 -13813.334 -13985.21 -13985.21 332.50651 332.50651 47938.847 47938.847 2704.9845 2704.9845 Loop time of 268.569 on 1 procs for 1000 steps with 4000 atoms Performance: 0.322 ns/day, 74.602 hours/ns, 3.723 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 | 267.63 | 267.63 | 267.63 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14935 | 0.14935 | 0.14935 | 0.0 | 0.06 Output | 0.00018051 | 0.00018051 | 0.00018051 | 0.0 | 0.00 Modify | 0.69274 | 0.69274 | 0.69274 | 0.0 | 0.26 Other | | 0.09576 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343694.0 ave 343694 max 343694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343694 Ave neighs/atom = 85.923500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.377251903326, Press = 7.67462473131867 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13813.334 -13813.334 -13985.21 -13985.21 332.50651 332.50651 47938.847 47938.847 2704.9845 2704.9845 10000 -13815.72 -13815.72 -13989.596 -13989.596 336.37595 336.37595 48011.608 48011.608 138.07248 138.07248 Loop time of 306.374 on 1 procs for 1000 steps with 4000 atoms Performance: 0.282 ns/day, 85.104 hours/ns, 3.264 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 | 305.31 | 305.31 | 305.31 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16161 | 0.16161 | 0.16161 | 0.0 | 0.05 Output | 0.00018016 | 0.00018016 | 0.00018016 | 0.0 | 0.00 Modify | 0.80191 | 0.80191 | 0.80191 | 0.0 | 0.26 Other | | 0.1037 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343672.0 ave 343672 max 343672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343672 Ave neighs/atom = 85.918000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.646980966811, Press = 7.04276235624686 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13815.72 -13815.72 -13989.596 -13989.596 336.37595 336.37595 48011.608 48011.608 138.07248 138.07248 11000 -13815.342 -13815.342 -13987.204 -13987.204 332.47803 332.47803 48040.925 48040.925 -551.23695 -551.23695 Loop time of 299.548 on 1 procs for 1000 steps with 4000 atoms Performance: 0.288 ns/day, 83.208 hours/ns, 3.338 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 | 298.49 | 298.49 | 298.49 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16157 | 0.16157 | 0.16157 | 0.0 | 0.05 Output | 0.00017844 | 0.00017844 | 0.00017844 | 0.0 | 00 Modify | 0.83232 | 0.83232 | 0.83232 | 0.0 | 0.28 Other | | 0.1089 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343610.0 ave 343610 max 343610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343610 Ave neighs/atom = 85.902500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.70344804565, Press = -4.6723666737385 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13834.684 -13834.684 -13995.175 -13995.175 310.48067 310.48067 48005.273 48005.273 -661.77824 -661.77824 12000 -13835.881 -13835.881 -13996.984 -13996.984 311.66348 311.66348 47956.406 47956.406 522.53012 522.53012 Loop time of 304.817 on 1 procs for 1000 steps with 4000 atoms Performance: 0.283 ns/day, 84.671 hours/ns, 3.281 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 | 303.71 | 303.71 | 303.71 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16488 | 0.16488 | 0.16488 | 0.0 | 0.05 Output | 0.00023012 | 0.00023012 | 0.00023012 | 0.0 | 0.00 Modify | 0.83223 | 0.83223 | 0.83223 | 0.0 | 0.27 Other | | 0.1097 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343488.0 ave 343488 max 343488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343488 Ave neighs/atom = 85.872000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.38254632565, Press = -4.9923025919067 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13835.881 -13835.881 -13996.984 -13996.984 311.66348 311.66348 47956.406 47956.406 522.53012 522.53012 13000 -13837.725 -13837.725 -13999.182 -13999.182 312.3502 312.3502 47966.989 47966.989 33.883412 33.883412 Loop time of 267.12 on 1 procs for 1000 steps with 4000 atoms Performance: 0.323 ns/day, 74.200 hours/ns, 3.744 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 | 266.19 | 266.19 | 266.19 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14877 | 0.14877 | 0.14877 | 0.0 | 0.06 Output | 0.00017779 | 0.00017779 | 0.00017779 | 0.0 | 0.00 Modify | 0.68639 | 0.68639 | 0.68639 | 0.0 | 0.26 Other | | 0.09694 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343580.0 ave 343580 max 343580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343580 Ave neighs/atom = 85.895000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.375024169793, Press = 1.05311775245933 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13837.725 -13837.725 -13999.182 -13999.182 312.3502 312.3502 47966.989 47966.989 33.883412 33.883412 14000 -13835.232 -13835.232 -13995.33 -13995.33 309.71955 309.71955 48021.591 48021.591 -1005.0142 -1005.0142 Loop time of 277.637 on 1 procs for 1000 steps with 4000 atoms Performance: 0.311 ns/day, 77.121 hours/ns, 3.602 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.64 | 276.64 | 276.64 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1541 | 0.1541 | 0.1541 | 0.0 | 0.06 Output | 0.00017954 | 0.00017954 | 0.00017954 | 0.0 | 0.00 Modify | 0.74444 | 0.74444 | 0.74444 | 0.0 | 0.27 Other | | 0.101 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343632.0 ave 343632 max 343632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343632 Ave neighs/atom = 85.908000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.498066700959, Press = -4.34659680374216 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13835.232 -13835.232 -13995.33 -13995.33 309.71955 309.71955 48021.591 48021.591 -1005.0142 -1005.0142 15000 -13833.781 -13833.781 -13994.136 -13994.136 310.21715 310.21715 4793 47947.626 47947.626 2091.4305 2091.4305 Loop time of 292.138 on 1 procs for 1000 steps with 4000 atoms Performance: 0.296 ns/day, 81.149 hours/ns, 3.423 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 291.09 | 291.09 | 291.09 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1582 | 0.1582 | 0.1582 | 0.0 | 0.05 Output | 0.00053209 | 0.00053209 | 0.00053209 | 0.0 | 0.00 Modify | 0.78487 | 0.78487 | 0.78487 | 0.0 | 0.27 Other | | 0.1034 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343706.0 ave 343706 max 343706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343706 Ave neighs/atom = 85.926500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945263621639, Press = -1.070167070333 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13817.644 -13817.644 -13988.022 -13988.022 329.60805 329.60805 47947.626 47947.626 2091.4305 2091.4305 16000 -13815.751 -13815.751 -13991.557 -13991.557 340.10905 340.10905 47978.917 47978.917 882.11286 882.11286 Loop time of 295.961 on 1 procs for 1000 steps with 4000 atoms Performance: 0.292 ns/day, 82.211 hours/ns, 3.379 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 | 294.9 | 294.9 | 294.9 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16198 | 0.16198 | 0.16198 | 0.0 | 0.05 Output | 0.00017949 | 0.00017949 | 0.00017949 | 0.0 | 0.00 Modify | 0.79889 | 0.79889 | 0.79889 | 0.0 | 0.27 Other | | 0.1033 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343596.0 ave 343596 max 343596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343596 Ave neighs/atom = 85.899000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.16531948827, Press = 3.03192080299667 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13815.751 -13815.751 -13991.557 -13991.557 340.10905 340.10905 47978.917 47978.917 882.11286 882.11286 17000 -13811.867 -13811.867 -13984.856 -13984.856 334.65731 334.65731 48029.17 48029.17 204.15223 204.15223 Loop time of 303.364 on 1 procs for 1000 steps with 4000 atoms Performance: 0.285 ns/day, 84.268 hours/ns, 3.296 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 | 302.25 | 302.25 | 302.25 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16433 | 0.16433 | 0.16433 | 0.0 | 0.05 Output | 0.00022925 | 0.00022925 | 0.00022925 | 0.0 | 0.00 Modify | 0.84067 | 0.84067 | 0.84067 | 0.0 | 0.28 Other | | 0.1066 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343558.0 ave 343558 max 343558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343558 Ave neighs/atom = 85.889500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.218448303916, Press = 3.24553813699869 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13811.867 -13811.867 -13984.856 -13984.856 334.65731 334.65731 48029.17 48029.17 204.15223 204.15223 18000 -13816.843 -13816.843 -13989.731 -13989.731 334.46363 334.46363 48041.597 48041.597 -734.16905 -734.16905 Loop time of 304.699 on 1 procs for 1000 steps with 4000 atoms Performance: 0.284 ns/day, 84.638 hours/ns, 3.282 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 | 303.59 | 303.59 | 303.59 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16655 | 0.16655 | 0.16655 | 0.0 | 0.05 Output | 0.00017927 | 0.00017927 | 0.00017927 | 0.0 | 0.00 Modify | 0.83322 | 0.83322 | 0.83322 | 0.0 | 0.27 Other | | 0.1056 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343432.0 ave 343432 max 343432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343432 Ave neighs/atom = 85.858000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.20207121326, Press = 1.96968498876513 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetua attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13833.543 -13833.543 -13999.236 -13999.236 320.54494 320.54494 47967.755 47967.755 111.41789 111.41789 19000 -13837.551 -13837.551 -14000.476 -14000.476 315.18969 315.18969 47957.488 47957.488 228.85494 228.85494 Loop time of 286.167 on 1 procs for 1000 steps with 4000 atoms Performance: 0.302 ns/day, 79.491 hours/ns, 3.494 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 285.15 | 285.15 | 285.15 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15649 | 0.15649 | 0.15649 | 0.0 | 0.05 Output | 0.00023247 | 0.00023247 | 0.00023247 | 0.0 | 0.00 Modify | 0.76112 | 0.76112 | 0.76112 | 0.0 | 0.27 Other | | 0.1027 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343546.0 ave 343546 max 343546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343546 Ave neighs/atom = 85.886500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.869739833089, Press = -0.305610011531164 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13837.551 -13837.551 -14000.476 -14000.476 315.18969 315.18969 47957.488 47957.488 228.85494 228.85494 20000 -13833.821 -13833.821 -13997.736 -13997.736 317.10287 317.10287 47991.279 47991.279 -419.75049 -419.75049 Loop time of 298.357 on 1 procs for 1000 steps with 4000 atoms Performance: 0.290 ns/day, 82.877 hours/ns, 3.352 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 | 297.27 | 297.27 | 297.27 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16209 | 0.16209 | 0.16209 | 0.0 | 0.05 Output | 0.00018016 | 0.00018016 | 0.00018016 | 0.0 | 0.00 Modify | 0.81843 | 0.81843 | 0.81843 | 0.0 | 0.27 Other | | 0.1071 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343582.0 ave 343582 max 343582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343582 Ave neighs/atom = 85.895500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.859503560064, Press = -0.757711090397177 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13833.821 -13833.821 -13997.736 -13997.736 317.10287 317.10287 47991.279 47991.279 -419.75049 -419.75049 21000 -13837.622 -13837.622 -13996.404 -13996.404 307.17419 307.17419 48000.67 48000.67 -588.91669 -588.91669 Loop time of 304.579 on 1 procs for 1000 steps with 4000 atoms Performance: 0.284 ns/day, 84.605 hours/ns, 3.283 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 | 303.46 | 303.46 | 303.46 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16699 | 0.16699 | 0.16699 | 0.0 | 0.05 Output | 0.00018319 | 0.00018319 | 0.00018319 | 0.0 | 0.00 Modify | 0.84064 | 0.84064 | 0.84064 | 0.0 | 0.28 Other | | 0.108 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343598.0 ave 343598 max 343598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343598 Ave neighs/atom = 85.899500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.686427915218, Press = -2.31157097957992 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13837.622 -13837.622 -13996.404 -13996.404 307.17419 307.17419 48000.67 48000.67 -588.91669 -588.91669 22000 -13836.278 -13836.278 -14002.194 -14002.194 320.97516 320.97516 47918.438 47918.438 1289.6323 1289.6323 Loop time of 283.998 on 1 procs for 1000 steps with 4000 atoms Performance: 0.304 ns/day, 78.888 hours/ns, 3.521 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.99 | 282.99 | 282.99 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15402 | 0.15402 | 0.15402 | 0.0 | 0.05 Output | 0.00017726 | 0.00017726 | 0.00017726 | 0.0 | 0.00 Modify | 0.75031 | 0.75031 | 0.75031 | 0.0 | 0.26 Other | | 0.1037 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343482.0 ave 343482 max 343482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343482 Ave neighs/atom = 85.870500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.648754279141, Press = -2.72747584034175 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13836.278 -13836.278 -14002.194 -14002.194 320.97516 320.97516 47918.438 47918.438 1289.6323 1289.6323 23000 -13832.77 -13832.77 -13996.671 -13996.671 317.07833 317.07833 47976.072 47976.072 166.98381 166.98381 Loop time of 260.158 on 1 procs for 1000 steps with 4000 atoms Performance: 0.332 ns/day, 72.266 hours/ns, 3.844 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 | 259.26 | 259.26 | 259.26 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14363 | 0.14363 | 0.14363 | 0.0 | 0.06 Output | 0.0001799 | 0.0001799 | 0.0001799 | 0.0 | 0.00 Modify | 0.65911 | 0.65911 | 0.65911 | 0.0 | 0.25 Other | | 0.09681 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343638.0 ave 343638 max 343638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343638 Ave neighs/atom = 85.909500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.614481212667, Press = 2.42365860686258 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13832.77 -13832.77 -13996.671 -13996.671 317.07833 317.07833 47976.072 47976.072 166.98381 166.98381 24000 -13835.693 -13835.693 -13997.705 -13997.705 313.42472 313.42472 48014.37 48014.37 -1114.9966 -1114.9966 Loop time of 286.811 on 1 procs for 1000 steps with 4000 atoms Performance: 0.301 ns/day, 79.670 hours/ns, 3.487 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 285.8 | 285.8 | 285.8 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15508 | 0.15508 | 0.15508 | 0.0 | 0.05 Output | 0.00022482 | 0.00022482 | 0.00022482 | 0.0 | 0.00 Modify | 0.75497 | 0.75497 | 0.75497 | 0.0 | 0.26 Other | | 0.1041 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343524.0 ave 343524 max 343524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343524 Ave neighs/atom = 85.881000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.634456767112, Press = -2.34120973909099 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13835.693 -13835.693 -13997.705 -13997.705 313.42472 313.42472 48014.37 48014.37 -1114.9966 -1114.9966 25000 -13836.713 -13836.713 -13996.725 -13996.725 309.55377 309.55377 47956.031 47956.031 468.75116 468.75116 Loop time of 304.358 on 1 procs for 1000 steps with 4000 atoms Performance: 0.284 ns/day, 84.544 hours/ns, 3.286 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 | 303.24 | 303.24 | 303.24 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16553 | 0.16553 | 0.16553 | 0.0 | 0.05 Output | 0.00027497 | 0.00027497 | 0.00027497 | 0.0 | 0.00 Modify | 0.83813 | 0.83813 | 0.83813 | 0.0 | 0.28 Other | | 0.1089 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343460.0 ave 343460 max 343460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343460 Ave neighs/atom = 85.865000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.605880641682, Press = -1.93885831644454 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13836.713 -13836.713 -13996.725 -13996.725 309.55377 309.55377 47956.031 47956.031 468.75116 468.75116 26000 -13834.656 -13834.656 -13995.714 -13995.714 311.57697 311.57697 47956.539 47956.539 717.04539 717.04539 Loop time of 304.907 on 1 procs for 1000 steps with 4000 atoms Performance: 0.283 ns/day, 84.696 hours/ns, 3.280 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 | 303.79 | 303.79 | 303.79 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16557 | 0.16557 | 0.16557 | 0.0 | 0.05 Output | 0.00017877 | 0.00017877 | 0.00017877 | 0.0 | 0.00 Modify | 0.83722 | 0.83722 | 0.83722 | 0.0 | 0.27 Other | | 0.1091 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343752.0 ave 343752 max 343752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343752 Ave neighs/atom = 85.938000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.674643768654, Press = 0.00513624427788114 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13834.656 -13834.656 -13995.714 -13995.714 311.57697 311.57697 47956.539 47956.539 717.04539 717.04539 27000 -13834.24 -13834.24 -13997.33 -13997.33 315.50955 315.50955 48001.854 48001.854 -740.67599 -740.67599 Loop time of 304.995 on 1 procs for 1000 steps with 4000 atoms Performance: 0.283 ns/day, 84.721 hours/ns, 3.279 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 | 303.88 | 303.88 | 303.88 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16504 | 0.16504 | 0.16504 | 0.0 | 0.05 Output | 0.00017936 | 0.00017936 | 0.00017936 | 0.0 | 0.00 Modify | 0.83946 | 0.83946 | 0.83946 | 0.0 | 0.28 Other | | 0.1099 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343648.0 ave 343648 max 343648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343648 Ave neighs/atom = 85.912000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.620519433739, Press = -1.55403773988383 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13834.24 -13834.24 -13997.33 -13997.33 315.50955 315.50955 48001.854 48001.854 -740.67599 -740.67599 28000 -13841.104 -13841.104 -14003.181 -14003.181 313.5473 313.5473 47926.815 47926.815 782.43181 782.43181 Loop time of 305.689 on 1 procs for 1000 steps with 4000 atoms Performance: 0.283 ns/day, 84.914 hours/ns, 3.271 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 | 304.57 | 304.57 | 304.57 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16678 | 0.16678 | 0.16678 | 0.0 | 0.05 Output | 0.00017892 | 0.00017892 | 0.00017892 | 0.0 | 0.00 Modify | 0.84774 | 0.84774 | 0.84774 | 0.0 | 0.28 Other | | 0.109 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343542.0 ave 343542 max 343542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343542 Ave neighs/atom = 85.885500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.530300307488, Press = -2.14925723425864 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13841.104 -13841.104 -14003.181 -14003.181 313.5473 313.5473 47926.815 47926.815 782.43181 782.43181 29000 -13833.989 -13833.989 -13999.223 -13999.223 319.6573 319.6573 47960.373 47960.373 397.84406 397.84406 Loop time of 267.446 on 1 procs for 1000 steps with 4000 atoms Performance: 0.323 ns/day, 74.290 hours/ns, 3.739 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 | 266.51 | 266.51 | 266.51 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14737 | 0.14737 | 0.14737 | 0.0 | 0.06 Output | 0.00017707 | 0.00017707 | 0.00017707 | 0.0 | 0.00 Modify | 0.68738 | 0.68738 | 0.68738 | 0.0 | 0.26 Other | | 0.09781 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343698.0 ave 343698 max 343698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343698 Ave neighs/atom = 85.924500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.470334789568, Press = 2.07217887714363 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13833.989 -13833.989 -13999.223 -13999.223 319.6573 319.6573 47960.373 47960.373 397.84406 397.84406 30000 -13839.982 -13839.982 -14002.268 -14002.268 313.95375 313.95375 48019.402 48019.402 -1743.076 -1743.076 Loop time of 259.942 on 1 procs for 1000 steps with 4000 atoms Performance: 0.332 ns/day, 72.206 hours/ns, 3.847 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 | 259.04 | 259.04 | 259.04 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14352 | 0.14352 | 0.14352 | 0.0 | 0.06 Output | 0.00017711 | 0.00017711 | 0.00017711 | 0.0 | 0.00 Modify | 0.65767 | 0.65767 | 0.65767 | 0.0 | 0.25 Other | | 0.09837 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343556.0 ave 343556 max 343556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343556 Ave neighs/atom = 85.889000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.386026682423, Press = -1.28762987894093 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13839.982 -13839.982 -14002.268 -14002.268 313.95375 313.95375 48019.402 48019.402 -1743.076 -1743.076 31000 -13832.037 -13832.037 -13996.867 -13996.867 318.87482 318.87482 47944.835 47944.835 1053.9866 1053.9866 Loop time of 281.196 on 1 procs for 1000 steps with 4000 atoms Performance: 0.307 ns/day, 78.110 hours/ns, 3.556 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 280.22 | 280.22 | 280.22 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14922 | 0.14922 | 0.14922 | 0.0 | 0.05 Output | 0.00017627 | 0.00017627 | 0.00017627 | 0.0 | 0.00 Modify | 0.72552 | 0.72552 | 0.72552 | 0.0 | 0.26 Other | | 0.1011 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343616.0 ave 343616 max 343616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343616 Ave neighs/atom = 85.904000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.37974460633, Press = -1.18472273044153 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13832.037 -13832.037 -13996.867 -13996.867 318.87482 318.87482 47944.835 47944.835 1053.9866 1053.9866 32000 -13838.709 -13838.709 -13998.609 -13998.609 309.33898 309.33898 47959.858 47959.858 293.57989 293.57989 Loop time of 264.965 on 1 procs for 1000 steps with 4000 atoms Performance: 0.326 ns/day, 73.601 hours/ns, 3.774 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 | 264.05 | 264.05 | 264.05 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14427 | 0.14427 | 0.14427 | 0.0 | 0.05 Output | 0.00017837 | 0.00017837 | 0.00017837 | 0.0 | 0.00 Modify | 0.67202 | 0.67202 | 0.67202 | 0.0 | 0.25 Other | | 0.09922 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343714.0 ave 343714 max 343714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343714 Ave neighs/atom = 85.928500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.454801964344, Press = -0.443582321157272 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13838.709 -13838.709 -13998.609 -13998.609 309.33898 309.33898 47959.858 47959.858 293.57989 293.57989 33000 -13835.479 -13835.479 -13998.898 -13998.898 316.14524 316.14524 47990.844 47990.844 -682.09102 -682.09102 Loop time of 278.643 on 1 procs for 1000 steps with 4000 atoms Performance: 0.310 ns/day, 77.401 hours/ns, 3.589 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 | 277.65 | 277.65 | 277.65 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15269 | 0.15269 | 0.15269 | 0.0 | 0.05 Output | 0.00022164 | 0.00022164 | 0.00022164 | 0.0 | 0.00 Modify | 0.73496 | 0.73496 | 0.73496 | 0.0 | 0.26 Other | | 0.1002 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343638.0 ave 343638 max 343638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343638 Ave neighs/atom = 85.909500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.437757233328, Press = -0.850723000984066 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13835.479 -13835.479 -13998.898 -13998.898 316.14524 316.14524 47990.844 47990.844 -682.09102 -682.09102 34000 -13837.803 -13837.803 -13996.921 -13996.921 307.82544 307.82544 47954.662 47954.662 653.4859 653.4859 Loop time of 283.596 on 1 procs for 1000 steps with 4000 atoms Performance: 0.305 ns/day, 78.777 hours/ns, 3.526 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.59 | 282.59 | 282.59 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15457 | 0.15457 | 0.15457 | 0.0 | 0.05 Output | 0.0001775 | 0.0001775 | 0.0001775 | 0.0 | 0.00 Modify | 0.74985 | 0.74985 | 0.74985 | 0.0 | 0.26 Other | | 0.102 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343614.0 ave 343614 max 343614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343614 Ave neighs/atom = 85.903500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.410846322682, Press = -0.999747956649008 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13837.803 -13837.803 -13996.921 -13996.921 307.82544 307.82544 47954.662 47954.662 653.4859 653.4859 35000 -13835.211 -13835.211 -13997.369 -13997.369 313.70585 313.70585 47999.955 47999.955 -569.34369 -569.34369 Loop time of 300.858 on 1 procs for 1000 steps with 4000 atoms Performance: 0.287 ns/day, 83.572 hours/ns, 3.324 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 | 299.79 | 299.79 | 299.79 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16133 | 0.16133 | 0.16133 | 0.0 | 0.05 Output | 0.00017935 | 0.00017935 | 0.00017935 | 0.0 | 0.00 Modify | 0.80192 | 0.80192 | 0.80192 | 0.0 | 0.27 Other | | 0.1051 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343578.0 ave 343578 max 343578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343578 Ave neighs/atom = 85.894500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.359194526038, Press = -0.655983880572174 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13835.211 -13835.211 -13997.369 -13997.369 313.70585 313.70585 47999.955 47999.955 -569.34369 -569.34369 36000 -13838.349 -13838.349 -13999.094 -13999.094 310.97107 310.97107 47962.858 47962.858 215.27514 215.27514 Loop time of 296.982 on 1 procs for 1000 steps with 4000 atoms Performance: 0.291 ns/day, 82.495 hours/ns, 3.367 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 | 295.92 | 295.92 | 295.92 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16076 | 0.16076 | 0.16076 | 0.0 | 0.05 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.79559 | 0.79559 | 0.79559 | 0.0 | 0.27 Other | | 0.1045 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343584.0 ave 343584 max 343584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343584 Ave neighs/atom = 85.896000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.284218815154, Press = -1.42905130579132 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13838.349 -13838.349 -13999.094 -13999.094 310.97107 310.97107 47962.858 47962.858 215.27514 215.27514 37000 -13838.707 -13838.707 -13998.86 -13998.86 309.82711 309.82711 47899.958 47899.958 1990.6504 1990.6504 Loop time of 260.994 on 1 procs for 1000 steps with 4000 atoms Performance: 0.331 ns/day, 72.498 hours/ns, 3.832 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 | 260.09 | 260.09 | 260.09 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14626 | 0.14626 | 0.14626 | 0.0 | 0.06 Output | 0.00017947 | 0.00017947 | 0.0001 0.0 | 0.00 Modify | 0.83505 | 0.83505 | 0.83505 | 0.0 | 0.28 Other | | 0.1054 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343628.0 ave 343628 max 343628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343628 Ave neighs/atom = 85.907000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.499676333379, Press = 2.75998008887162 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13880.878 -13880.878 -14017.926 -14017.926 265.12889 265.12889 47897.776 47897.776 -658.5167 -658.5167 38000 -13876.585 -13876.585 -14019.885 -14019.885 277.22372 277.22372 47806.391 47806.391 1955.6254 1955.6254 Loop time of 303.329 on 1 procs for 1000 steps with 4000 atoms Performance: 0.285 ns/day, 84.258 hours/ns, 3.297 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 | 302.21 | 302.21 | 302.21 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16392 | 0.16392 | 0.16392 | 0.0 | 0.05 Output | 0.00024691 | 0.00024691 | 0.00024691 | 0.0 | 0.00 Modify | 0.84421 | 0.84421 | 0.84421 | 0.0 | 0.28 Other | | 0.1062 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343758.0 ave 343758 max 343758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343758 Ave neighs/atom = 85.939500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.456064513186, Press = 1.07808270238372 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13876.585 -13876.585 -14019.885 -14019.885 277.22372 277.22372 47806.391 47806.391 1955.6254 1955.6254 39000 -13878.876 -13878.876 -14019.633 -14019.633 272.30428 272.30428 47894.413 47894.413 -658.12503 -658.12503 Loop time of 303.637 on 1 procs for 1000 steps with 4000 atoms Performance: 0.285 ns/day, 84.344 hours/ns, 3.293 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 | 302.52 | 302.52 | 302.52 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16416 | 0.16416 | 0.16416 | 0.0 | 0.05 Output | 0.00017838 | 0.00017838 | 0.00017838 | 0.0 | 0.00 Modify | 0.84673 | 0.84673 | 0.84673 | 0.0 | 0.28 Other | | 0.1066 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343766.0 ave 343766 max 343766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343766 Ave neighs/atom = 85.941500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.450270067256, Press = 0.610505689027513 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13878.876 -13878.876 -14019.633 -14019.633 272.30428 272.30428 47894.413 47894.413 -658.12503 -658.12503 40000 -13874.146 -13874.146 -14015.765 -14015.765 273.97109 273.97109 47894.254 47894.254 -177.95875 -177.95875 Loop time of 301.301 on 1 procs for 1000 steps with 4000 atoms Performance: 0.287 ns/day, 83.695 hours/ns, 3.319 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 | 300.2 | 300.2 | 300.2 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16118 | 0.16118 | 0.16118 | 0.0 | 0.05 Output | 0.00017862 | 0.00017862 | 0.00017862 | 0.0 | 0.00 Modify | 0.8292 | 0.8292 | 0.8292 | 0.0 | 0.28 Other | | 0.1063 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343782.0 ave 343782 max 343782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343782 Ave neighs/atom = 85.945500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.470378858146, Press = 1.46541427165007 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13874.146 -13874.146 -14015.765 -14015.765 273.97109 273.97109 47894.254 47894.254 -177.95875 -177.95875 41000 -13877.952 -13877.952 -14020.253 -14020.253 275.29242 275.29242 47820.661 47820.661 1415.6671 1415.6671 Loop time of 304.53 on 1 procs for 1000 steps with 4000 atoms Performance: 0.284 ns/day, 84.592 hours/ns, 3.284 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 | 303.41 | 303.41 | 303.41 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16492 | 0.16492 | 0.16492 | 0.0 | 0.05 Output | 0.00046869 | 0.00046869 | 0.00046869 | 0.0 | 0.00 Modify | 0.84586 | 0.84586 | 0.84586 | 0.0 | 0.28 Other | | 0.1071 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343702.0 ave 343702 max 343702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343702 Ave neighs/atom = 85.925500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.458252727031, Press = 1.2836629437546 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13877.952 -13877.952 -14020.253 -14020.253 275.29242 275.29242 47820.661 47820.661 1415.6671 1415.6671 42000 -13876.101 -13876.101 -14015.691 -14015.691 270.0477 270.0477 47876.966 47876.966 316.47061 316.47061 Loop time of 304.489 on 1 procs for 1000 steps with 4000 atoms Performance: 0.284 ns/day, 84.580 hours/ns, 3.284 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 | 303.36 | 303.36 | 303.36 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16632 | 0.16632 | 0.16632 | 0.0 | 0.05 Output | 0.00017921 | 0.00017921 | 0.00017921 | 0.0 | 0.00 Modify | 0.85534 | 0.85534 | 0.85534 | 0.0 | 0.28 Other | | 0.1087 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343760.0 ave 343760 max 343760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343760 Ave neighs/atom = 85.940000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.419385056646, Press = -1.46210791061916 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13876.101 -13876.101 -14015.691 -14015.691 270.0477 270.0477 47876.966 47876.966 316.47061 316.47061 43000 -13879.491 -13879.491 -14016.603 -14016.603 265.25311 265.25311 47948.651 47948.651 -1867.2388 -1867.2388 Loop time of 274.62 on 1 procs for 1000 steps with 4000 atoms Performance: 0.315 ns/day, 76.283 hours/ns, 3.641 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.65 | 273.65 | 273.65 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15004 | 0.15004 | 0.15004 | 0.0 | 0.05 Output | 0.0001788 | 0.0001788 | 0.0001788 | 0.0 | 0.00 Modify | 0.72065 | 0.72065 | 0.72065 | 0.0 | 0.26 Other | | 0.09868 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343694.0 ave 343694 max 343694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343694 Ave neighs/atom = 85.923500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.37340114559, Press = 1.49655091955055 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13879.491 -13879.491 -14016.603 -14016.603 265.25311 265.25311 47948.651 47948.651 -1867.2388 -1867.2388 44000 -13878.924 -13878.924 -14021.584 -14021.584 275.98568 275.98568 47846.831 47846.831 645.60607 645.60607 Loop time of 300.496 on 1 procs for 1000 steps with 4000 atoms Performance: 0.288 ns/day, 83.471 hours/ns, 3.328 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 | 299.42 | 299.42 | 299.42 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16289 | 0.16289 | 0.16289 | 0.0 | 0.05 Output | 0.00017689 | 0.00017689 | 0.00017689 | 0.0 | 0.00 Modify | 0.80977 | 0.80977 | 0.80977 | 0.0 | 0.27 Other | | 0.1054 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343602.0 ave 343602 max 343602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343602 Ave neighs/atom = 85.900500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.356434250103, Press = 1.54481517295033 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13878.924 -13878.924 -14021.584 -14021.584 275.98568 275.98568 47846.831 47846.831 645.60607 645.60607 45000 -13875.002 -13875.002 -14018.803 -14018.803 278.19276 278.19276 47864.55 47864.55 396.73294 396.73294 Loop time of 264.181 on 1 procs for 1000 steps with 4000 atoms Performance: 0.327 ns/day, 73.384 hours/ns, 3.785 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 | 263.26 | 263.26 | 263.26 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14518 | 0.14518 | 0.14518 | 0.0 | 0.05 Output | 0.00017625 | 0.00017625 | 0.00017625 | 0.0 | 0.00 Modify | 0.68316 | 0.68316 | 0.68316 | 0.0 | 0.26 Other | | 0.097 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343814.0 ave 343814 max 343814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343814 Ave neighs/atom = 85.953500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.346729143254, Press = 0.532952104815816 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13875.002 -13875.002 -14018.803 -14018.803 278.19276 278.19276 47864.55 47864.55 396.73294 396.73294 46000 -13880.848 -13880.848 -14021.512 -14021.512 272.12578 272.12578 47906.898 47906.898 -1214.6907 -1214.6907 Loop time of 260.684 on 1 procs for 1000 steps with 4000 atoms Performance: 0.331 ns/day, 72.412 hours/ns, 3.836 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 | 259.78 | 259.78 | 259.78 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14444 | 0.14444 | 0.14444 | 0.0 | 0.06 Output | 0.00022266 | 0.00022266 | 0.00022266 | 0.0 | 0.00 Modify | 0.66553 | 0.66553 | 0.66553 | 0.0 | 0.26 Other | | 0.09477 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343722.0 ave 343722 max 343722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343722 Ave neighs/atom = 85.930500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.359366828317, Press = 0.236497469753992 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13880.848 -13880.848 -14021.512 -14021.512 272.12578 272.12578 47906.898 47906.898 -1214.6907 -1214.6907 47000 -13873.626 -13873.626 -14018.063 -14018.063 279.42207 279.42207 47904.694 47904.694 -592.91227 -592.91227 Loop time of 260.421 on 1 procs for 1000 steps with 4000 atoms Performance: 0.332 ns/day, 72.339 hours/ns, 3.840 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 | 259.52 | 259.52 | 259.52 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.145 | 0.145 | 0.145 | 0.0 | 0.06 Output | 0.00018627 | 0.00018627 | 0.00018627 | 0.0 | 0.00 Modify | 0.66382 | 0.66382 | 0.66382 | 0.0 | 0.25 Other | | 0.09309 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343620.0 ave 343620 max 343620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343620 Ave neighs/atom = 85.905000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.348713837916, Press = 1.57337621347441 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13873.626 -13873.626 -14018.063 -14018.063 279.42207 279.42207 47904.694 47904.694 -592.91227 -592.91227 48000 -13878.785 -13878.785 -14021.539 -14021.539 276.16787 276.16787 47805.041 47805.041 1829.3605 1829.3605 Loop time of 275.864 on 1 procs for 1000 steps with 4000 atoms Performance: 0.313 ns/day, 76.629 hours/ns, 3.625 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 274.87 | 274.87 | 274.87 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15256 | 0.15256 | 0.15256 | 0.0 | 0.06 Output | 0.00027766 | 0.00027766 | 0.00027766 | 0.0 | 0.00 Modify | 0.73779 | 0.73779 | 0.73779 | 0.0 | 0.27 Other | | 0.0995 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343678.0 ave 343678 max 343678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343678 Ave neighs/atom = 85.919500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.382044411952, Press = 1.2004798153529 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13878.785 -13878.785 -14021.539 -14021.539 276.16787 276.16787 47805.041 47805.041 1829.3605 1829.3605 49000 -13872.221 -13872.221 -14014.822 -14014.822 275.87115 275.87115 47894.63 47894.63 -8.5558686 -8.5558686 Loop time of 304.38 on 1 procs for 1000 steps with 4000 atoms Performance: 0.284 ns/day, 84.550 hours/ns, 3.285 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 | 303.27 | 303.27 | 303.27 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16614 | 0.16614 | 0.16614 | 0.0 | 0.05 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.83894 | 0.83894 | 0.83894 | 0.0 | 0.28 Other | | 0.1065 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343714.0 ave 343714 max 343714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343714 Ave neighs/atom = 85.928500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.403210292891, Press = -0.385507648155265 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13872.221 -13872.221 -14014.822 -14014.822 275.87115 275.87115 47894.63 47894.63 -8.5558686 -8.5558686 50000 -13877.123 -13877.123 -14018.122 -14018.122 272.77131 272.77131 47925.788 47925.788 -1268.3515 -1268.3515 Loop time of 276.63 on 1 procs for 1000 steps with 4000 atoms Performance: 0.312 ns/day, 76.842 hours/ns, 3.615 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 275.65 | 275.65 | 275.65 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15022 | 0.15022 | 0.15022 | 0.0 | 0.05 Output | 0.00022538 | 0.00022538 | 0.00022538 | 0.0 | 0.00 Modify | 0.73065 | 0.73065 | 0.73065 | 0.0 | 0.26 Other | | 0.09971 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343658.0 ave 343658 max 343658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343658 Ave neighs/atom = 85.914500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.409608821306, Press = 0.736562799514376 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13877.123 -13877.123 -14018.122 -14018.122 272.77131 272.77131 47925.788 47925.788 -1268.3515 -1268.3515 51000 -13879.054 -13879.054 -14021.35 -14021.35 275.28066 275.28066 47863.955 47863.955 116.56831 116.56831 Loop time of 290.938 on 1 procs for 1000 steps with 4000 atoms Performance: 0.297 ns/day, 80.816 hours/ns, 3.437 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 | 289.88 | 289.88 | 289.88 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15726 | 0.15726 | 0.15726 | 0.0 | 0.05 Output | 0.00024648 | 0.00024648 | 0.00024648 | 0.0 | 0.00 Modify | 0.79295 | 0.79295 | 0.79295 | 0.0 | 0.27 Other | | 0.1045 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343612.0 ave 343612 max 343612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343612 Ave neighs/atom = 85.903000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.410638951419, Press = 1.49972606794115 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13879.054 -13879.054 -14021.35 -14021.35 275.28066 275.28066 47863.955 47863.955 116.56831 116.56831 52000 -13878.896 -13878.896 -14018.351 -14018.351 269.78445 269.78445 47832.774 47832.774 1308.8923 1308.8923 Loop time of 303.239 on 1 procs for 1000 steps with 4000 atoms Performance: 0.285 ns/day, 84.233 hours/ns, 3.298 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 | 302.14 | 302.14 | 302.14 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16176 | 0.16176 | 0.16176 | 0.0 | 0.05 Output | 0.00022921 | 0.00022921 | 0.00022921 | 0.0 | 0.00 Modify | 0.83503 | 0.83503 | 0.83503 | 0.0 | 0.28 Other | | 0.1067 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343702.0 ave 343702 max 343702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343702 Ave neighs/atom = 85.925500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.398679938879, Press = 0.527549492340182 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13878.896 -13878.896 -14018.351 -14018.351 269.78445 269.78445 47832.774 47832.774 1308.8923 1308.8923 53000 -13875.734 -13875.734 -14016.523 -14016.523 272.36595 272.36595 47925.536 47925.536 -1083.6558 -1083.6558 Loop time of 265.255 on 1 procs for 1000 steps with 4000 atoms Performance: 0.326 ns/day, 73.682 hours/ns, 3.770 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 | 264.33 | 264.33 | 264.33 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14231 | 0.14231 | 0.14231 | 0.0 | 0.05 Output | 0.00017741 | 0.00017741 | 0.00017741 | 0.0 | 0.00 Modify | 0.68676 | 0.68676 | 0.68676 | 0.0 | 0.26 Other | | 0.09686 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343760.0 ave 343760 max 343760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343760 Ave neighs/atom = 85.940000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.410791651891, Press = 0.134157210449819 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13875.734 -13875.734 -14016.523 -14016.523 272.36595 272.36595 47925.536 47925.536 -1083.6558 -1083.6558 54000 -13878.118 -13878.118 -14017.419 -14017.419 269.48743 269.48743 47912.056 47912.056 -1025.4708 -1025.4708 Loop time of 265.634 on 1 procs for 1000 steps with 4000 atoms Performance: 0.325 ns/day, 73.787 hours/ns, 3.765 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 | 264.71 | 264.71 | 264.71 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14526 | 0.14526 | 0.14526 | 0.0 | 0.05 Output | 0.00017915 | 0.00017915 | 0.00017915 | 0.0 | 0.00 Modify | 0.68471 | 0.68471 | 0.68471 | 0.0 | 0.26 Other | | 0.09563 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343632.0 ave 343632 max 343632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343632 Ave neighs/atom = 85.908000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.405369138023, Press = 1.5536593539813 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13878.118 -13878.118 -14017.419 -14017.419 269.48743 269.48743 47912.056 47912.056 -1025.4708 -1025.4708 55000 -13877.511 -13877.511 -14018.726 -14018.726 273.19115 273.19115 47852.18 47852.18 731.64675 731.64675 Loop time of 263.692 on 1 procs for 1000 steps with 4000 atoms Performance: 0.328 ns/day, 73.248 hours/ns, 3.792 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 | 262.77 | 262.77 | 262.77 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14472 | 0.14472 | 0.14472 | 0.0 | 0.05 Output | 0.00017602 | 0.00017602 | 0.00017602 | 0.0 | 0.00 Modify | 0.67702 | 0.67702 | 0.67702 | 0.0 | 0.26 Other | | 0.09493 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343668.0 ave 343668 max 343668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343668 Ave neighs/atom = 85.917000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.401632572814, Press = 0.663139882559101 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13877.511 -13877.511 -14018.726 -14018.726 273.19115 273.19115 47852.18 47852.18 731.64675 731.64675 56000 -13881.1 -13881.1 -14020.067 -14020.067 268.84131 268.84131 47869.998 47869.998 -89.837181 -89.837181 Loop time of 269.315 on 1 procs for 1000 steps with 4000 atoms Performance: 0.321 ns/day, 74.810 hours/ns, 3.713 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.38 | 268.38 | 268.38 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14445 | 0.14445 | 0.14445 | 0.0 | 0.05 Output | 0.00017836 | 0.00017836 | 0.00017836 | 0.0 | 0.00 Modify | 0.69716 | 0.69716 | 0.69716 | 0.0 | 0.26 Other | | 0.09741 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343750.0 ave 343750 max 343750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343750 Ave neighs/atom = 85.937500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.3995921303, Press = 0.469542667878909 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13881.1 -13881.1 -14020.067 -14020.067 268.84131 268.84131 47869.998 47869.998 -89.837181 -89.837181 57000 -13877.272 -13877.272 -14018.166 -14018.166 272.56966 272.56966 47892.379 47892.379 -405.30586 -405.30586 Loop time of 303.708 on 1 procs for 1000 steps with 4000 atoms Performance: 0.284 ns/day, 84.363 hours/ns, 3.293 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 | 302.6 | 302.6 | 302.6 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16202 | 0.16202 | 0.16202 | 0.0 | 0.05 Output | 0.00017842 | 0.00017842 | 0.00017842 | 0.0 | 0.00 Modify | 0.8406 | 0.8406 | 0.8406 | 0.0 | 0.28 Other | | 0.1069 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343674.0 ave 343674 max 343674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343674 Ave neighs/atom = 85.918500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.363608155004, Press = 0.412296899137389 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13877.272 -13877.272 -14018.166 -14018.166 272.56966 272.56966 47892.379 47892.379 -405.30586 -405.30586 58000 -13878.508 -13878.508 -14020.098 -14020.098 273.91501 273.91501 47902.655 47902.655 -899.74419 -899.74419 Loop time of 301.005 on 1 procs for 1000 steps with 4000 atoms Performance: 0.287 ns/day, 83.613 hours/ns, 3.322 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 | 299.88 | 299.88 | 299.88 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16398 | 0.16398 | 0.16398 | 0.0 | 0.05 Output | 0.00022553 | 0.00022553 | 0.00022553 | 0.0 | 0.00 Modify | 0.85078 | 0.85078 | 0.85078 | 0.0 | 0.28 Other | | 0.1082 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343692.0 ave 343692 max 343692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343692 Ave neighs/atom = 85.923000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.361148892013, Press = 1.16261379760427 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13878.508 -13878.508 -14020.098 -14020.098 273.91501 273.91501 47902.655 47902.655 -899.74419 -899.74419 59000 -13873.841 -13873.841 -14017.227 -14017.227 277.39008 277.39008 47824.505 47824.505 1749.0927 1749.0927 Loop time of 281.372 on 1 procs for 1000 steps with 4000 atoms Performance: 0.307 ns/day, 78.159 hours/ns, 3.554 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 | 280.37 | 280.37 | 280.37 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15204 | 0.15204 | 0.15204 | 0.0 | 0.05 Output | 0.00017846 | 0.00017846 | 0.00017846 | 0.0 | 0.00 Modify | 0.74605 | 0.74605 | 0.74605 | 0.0 | 0.27 Other | | 0.1015 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343674.0 ave 343674 max 343674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343674 Ave neighs/atom = 85.918500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.376930676229, Press = 1.06774321336626 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13873.841 -13873.841 -14017.227 -14017.227 277.39008 277.39008 47824.505 47824.505 1749.0927 1749.0927 60000 -13880.178 -13880.178 -14021.614 -14021.614 273.61793 273.61793 47873.638 47873.638 -254.8189 -254.8189 Loop time of 279.136 on 1 procs for 1000 steps with 4000 atoms Performance: 0.310 ns/day, 77.538 hours/ns, 3.582 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.15 | 278.15 | 278.15 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15015 | 0.15015 | 0.15015 | 0.0 | 0.05 Output | 0.0001786 | 0.0001786 | 0.0001786 | 0.0 | 0.00 Modify | 0.73295 | 0.73295 | 0.73295 | 0.0 | 0.26 Other | | 0.1005 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343836.0 ave 343836 max 343836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343836 Ave neighs/atom = 85.959000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.39314253524, Press = -0.179220653328437 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13880.178 -13880.178 -14021.614 -14021.614 273.61793 273.61793 47873.638 47873.638 -254.8189 -254.8189 61000 -13872.327 -13872.327 -14017.965 -14017.965 281.74631 281.74631 47943.674 47943.674 -1728.4648 -1728.4648 Loop time of 282.599 on 1 procs for 1000 steps with 4000 atoms Performance: 0.306 ns/day, 78.500 hours/ns, 3.539 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 281.59 | 281.59 | 281.59 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15483 | 0.15483 | 0.15483 | 0.0 | 0.05 Output | 0.00017925 | 0.00017925 | 0.00017925 | 0.0 | 0.00 Modify | 0.75379 | 0.75379 | 0.75379 | 0.0 | 0.27 Other | | 0.102 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343748.0 ave 343748 max 343748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343748 Ave neighs/atom = 85.937000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.412197739742, Press = 0.458280013222603 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13872.327 -13872.327 -14017.965 -14017.965 281.74631 281.74631 47943.674 47943.674 -1728.4648 -1728.4648 62000 -13879.277 -13879.277 -14019.988 -14019.988 272.21489 272.21489 47876.927 47876.927 -142.26816 -142.26816 Loop time of 259.732 on 1 procs for 1000 steps with 4000 atoms Performance: 0.333 ns/day, 72.148 hours/ns, 3.850 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.83 | 258.83 | 258.83 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14134 | 0.14134 | 0.14134 | 0.0 | 0.05 Output | 0.00017641 | 0.00017641 | 0.00017641 | 0.0 | 0.00 Modify | 0.66382 | 0.66382 | 0.66382 | 0.0 | 0.26 Other | | 0.09521 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343600.0 ave 343600 max 343600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343600 Ave neighs/atom = 85.900000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.41921564172, Press = 0.915153993883779 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13879.277 -13879.277 -14019.988 -14019.988 272.21489 272.21489 47876.927 47876.927 -142.26816 -142.26816 63000 -13875.875 -13875.875 -14019.638 -14019.638 278.11932 278.11932 47881.613 47881.613 -187.44736 -187.44736 Loop time of 259.133 on 1 procs for 1000 steps with 4000 atoms Performance: 0.333 ns/day, 71.981 hours/ns, 3.859 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 | 258.24 | 258.24 | 258.24 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14112 | 0.14112 | 0.14112 | 0.0 | 0.05 Output | 0.0001791 | 0.0001791 | 0.0001791 | 0.0 | 0.00 Modify | 0.66037 | 0.66037 | 0.66037 | 0.0 | 0.25 Other | | 0.09496 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343750.0 ave 343750 max 343750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343750 Ave neighs/atom = 85.937500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.398518656315, Press = 0.4490002455655 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13875.875 -13875.875 -14019.638 -14019.638 278.11932 278.11932 47881.613 47881.613 -187.44736 -187.44736 64000 -13878.087 -13878.087 -14019.915 -14019.915 274.37541 274.37541 47882.297 47882.297 -311.63586 -311.63586 Loop time of 264.783 on 1 procs for 1000 steps with 4000 atoms Performance: 0.326 ns/day, 73.551 hours/ns, 3.777 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 | 263.86 | 263.86 | 263.86 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14392 | 0.14392 | 0.14392 | 0.0 | 0.05 Output | 0.0002182 | 0.0002182 | 0.0002182 | 0.0 | 0.00 Modify | 0.68429 | 0.68429 | 0.68429 | 0.0 | 0.26 Other | | 0.09622 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343768.0 ave 343768 max 343768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343768 Ave neighs/atom = 85.942000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.376098151374, Press = 0.594465072134914 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13878.087 -13878.087 -14019.915 -14019.915 274.37541 274.37541 47882.297 47882.297 -311.63586 -311.63586 65000 -13877.831 -13877.831 -14017.937 -14017.937 271.04473 271.04473 47863.059 47863.059 501.76911 501.76911 Loop time of 305.718 on 1 procs for 1000 steps with 4000 atoms Performance: 0.283 ns/day, 84.922 hours/ns, 3.271 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 | 304.58 | 304.58 | 304.58 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16731 | 0.16731 | 0.16731 | 0.0 | 0.05 Output | 0.00023003 | 0.00023003 | 0.00023003 | 0.0 | 0.00 Modify | 0.86593 | 0.86593 | 0.86593 | 0.0 | 0.28 Other | | 0.1091 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343752.0 ave 343752 max 343752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343752 Ave neighs/atom = 85.938000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.376253029444, Press = 0.55192703290948 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13877.831 -13877.831 -14017.937 -14017.937 271.04473 271.04473 47863.059 47863.059 501.76911 501.76911 66000 -13876.91 -13876.91 -14018.256 -14018.256 273.44374 273.44374 47878.624 47878.624 54.869871 54.869871 Loop time of 289.122 on 1 procs for 1000 steps with 4000 atoms Performance: 0.299 ns/day, 80.312 hours/ns, 3.459 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 | 288.07 | 288.07 | 288.07 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15843 | 0.15843 | 0.15843 | 0.0 | 0.05 Output | 0.0001797 | 0.0001797 | 0.0001797 | 0.0 | 0.00 Modify | 0.79202 | 0.79202 | 0.79202 | 0.0 | 0.27 Other | | 0.1038 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343640.0 ave 343640 max 343640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343640 Ave neighs/atom = 85.910000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.372001806279, Press = 0.406866059617217 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13876.91 -13876.91 -14018.256 -14018.256 273.44374 273.44374 47878.624 47878.624 54.869871 54.869871 67000 -13878.988 -13878.988 -14021.416 -14021.416 275.53604 275.53604 47887.889 47887.889 -601.42707 -601.42707 Loop time of 304.542 on 1 procs for 1000 steps with 4000 atoms Performance: 0.284 ns/day, 84.595 hours/ns, 3.284 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 | 303.43 | 303.43 | 303.43 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16315 | 0.16315 | 0.16315 | 0.0 | 0.05 Output | 0.00054941 | 0.00054941 | 0.00054941 | 0.0 | 0.00 Modify | 0.84618 | 0.84618 | 0.84618 | 0.0 | 0.28 Other | | 0.1067 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343700.0 ave 343700 max 343700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343700 Ave neighs/atom = 85.925000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.404233456855, Press = 0.523039177472139 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13878.988 -13878.988 -14021.416 -14021.416 275.53604 275.53604 47887.889 47887.889 -601.42707 -601.42707 68000 -13876.475 -13876.475 -14018.627 -14018.627 275.00244 275.00244 47867.951 47867.951 267.12554 267.12554 Loop time of 303.177 on 1 procs for 1000 steps with 4000 atoms Performance: 0.285 ns/day, 84.216 hours/ns, 3.298 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 | 302.07 | 302.07 | 302.07 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1618 | 0.1618 | 0.1618 | 0.0 | 0.05 Output | 0.00018147 | 0.00018147 | 0.00018147 | 0.0 | 0.00 Modify | 0.83796 | 0.83796 | 0.83796 | 0.0 | 0.28 Other | | 0.107 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343672.0 ave 343672 max 343672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343672 Ave neighs/atom = 85.918000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.397630218502, Press = 0.491326667712605 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13876.475 -13876.475 -14018.627 -14018.627 275.00244 275.00244 47867.951 47867.951 267.12554 267.12554 69000 -13878.747 -13878.747 -14021.761 -14021.761 276.67083 276.67083 47891.682 47891.682 -839.77922 -839.77922 Loop time of 304.036 on 1 procs for 1000 steps with 4000 atoms Performance: 0.284 ns/day, 84.454 hours/ns, 3.289 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 | 302.92 | 302.92 | 302.92 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16265 | 0.16265 | 0.16265 | 0.0 | 0.05 Output | 0.00022651 | 0.00022651 | 0.00022651 | 0.0 | 0.00 Modify | 0.84253 | 0.84253 | 0.84253 | 0.0 | 0.28 Other | | 0.107 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343762.0 ave 343762 max 343762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343762 Ave neighs/atom = 85.940500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.367093871994, Press = 0.0921381836780344 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13878.747 -13878.747 -14021.761 -14021.761 276.67083 276.67083 47891.682 47891.682 -839.77922 -839.77922 70000 -13875.754 -13875.754 -14019.681 -14019.681 278.43703 278.43703 47922.094 47922.094 -1399.5763 -1399.5763 Loop time of 312.178 on 1 procs for 1000 steps with 4000 atoms Performance: 0.277 ns/day, 86.716 hours/ns, 3.203 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 | 311.03 | 311.03 | 311.03 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17154 | 0.17154 | 0.17154 | 0.0 | 0.05 Output | 0.00019082 | 0.00019082 | 0.00019082 | 0.0 | 0.00 Modify | 0.86852 | 0.86852 | 0.86852 | 0.0 | 0.28 Other | | 0.1084 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343672.0 ave 343672 max 343672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343672 Ave neighs/atom = 85.918000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.342601234133, Press = 0.733800150337427 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13875.754 -13875.754 -14019.681 -14019.681 278.43703 278.43703 47922.094 47922.094 -1399.5763 -1399.5763 71000 -13875.778 -13875.778 -14018.589 -14018.589 276.27816 276.27816 47836.806 47836.806 1177.1867 1177.1867 Loop time of 297.801 on 1 procs for 1000 steps with 4000 atoms Performance: 0.290 ns/day, 82.723 hours/ns, 3.358 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 | 296.73 | 296.73 | 296.73 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16299 | 0.16299 | 0.16299 | 0.0 | 0.05 Output | 0.0002488 | 0.0002488 | 0.0002488 | 0.0 | 0.00 Modify | 0.80588 | 0.80588 | 0.80588 | 0.0 | 0.27 Other | | 0.1051 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343684.0 ave 343684 max 343684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343684 Ave neighs/atom = 85.921000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.326546306946, Press = 1.0601625187105 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13875.778 -13875.778 -14018.589 -14018.589 276.27816 276.27816 47836.806 47836.806 1177.1867 1177.1867 72000 -13877.522 -13877.522 -14019.786 -14019.786 275.21876 275.21876 47838.826 47838.826 1015.46 1015.46 Loop time of 271.886 on 1 procs for 1000 steps with 4000 atoms Performance: 0.318 ns/day, 75.524 hours/ns, 3.678 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 | 270.93 | 270.93 | 270.93 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1493 | 0.1493 | 0.1493 | 0.0 | 0.05 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.71051 | 0.71051 | 0.71051 | 0.0 | 0.26 Other | | 0.09748 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343798.0 ave 343798 max 343798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343798 Ave neighs/atom = 85.949500 Neighbor list builds = 0 Dangerous builds = 0 47876.7307830317 LAMMPS calculation completed