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 = 3.6203867 3.6203867 3.6203867 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.203867 36.203867 36.203867) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.203867 36.203867 36.203867) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 47453.1319343421 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_390178379548_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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13987.791 -13987.791 -14160 -14160 333.15 333.15 47453.132 47453.132 3876.2527 3876.2527 1000 -13802.779 -13802.779 -13981.589 -13981.589 345.92139 345.92139 48215.763 48215.763 -369.01557 -369.01557 Loop time of 79.1063 on 1 procs for 1000 steps with 4000 atoms Performance: 1.092 ns/day, 21.974 hours/ns, 12.641 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.7 | 78.7 | 78.7 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051347 | 0.051347 | 0.051347 | 0.0 | 0.06 Output | 0.00038406 | 0.00038406 | 0.00038406 | 0.0 | 0.00 Modify | 0.3048 | 0.3048 | 0.3048 | 0.0 | 0.39 Other | | 0.04999 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13802.779 -13802.779 -13981.589 -13981.589 345.92139 345.92139 48215.763 48215.763 -369.01557 -369.01557 2000 -13816.772 -13816.772 -13991.093 -13991.093 337.23749 337.23749 48223.335 48223.335 -1272.6478 -1272.6478 Loop time of 80.4737 on 1 procs for 1000 steps with 4000 atoms Performance: 1.074 ns/day, 22.354 hours/ns, 12.426 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 | 80.081 | 80.081 | 80.081 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049398 | 0.049398 | 0.049398 | 0.0 | 0.06 Output | 0.00014368 | 0.00014368 | 0.00014368 | 0.0 | 0.00 Modify | 0.29461 | 0.29461 | 0.29461 | 0.0 | 0.37 Other | | 0.04863 | | | 0.06 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: 310138.0 ave 310138 max 310138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310138 Ave neighs/atom = 77.534500 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13816.772 -13816.772 -13991.093 -13991.093 337.23749 337.23749 48223.335 48223.335 -1272.6478 -1272.6478 3000 -13809.729 -13809.729 -13985.164 -13985.164 339.39047 339.39047 48193.882 48193.882 218.58526 218.58526 Loop time of 80.5664 on 1 procs for 1000 steps with 4000 atoms Performance: 1.072 ns/day, 22.380 hours/ns, 12.412 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 | 80.174 | 80.174 | 80.174 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049439 | 0.049439 | 0.049439 | 0.0 | 0.06 Output | 0.00014408 | 0.00014408 | 0.00014408 | 0.0 | 0.00 Modify | 0.29457 | 0.29457 | 0.29457 | 0.0 | 0.37 Other | | 0.04808 | | | 0.06 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: 310470.0 ave 310470 max 310470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310470 Ave neighs/atom = 77.617500 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13809.729 -13809.729 -13985.164 -13985.164 339.39047 339.39047 48193.882 48193.882 218.58526 218.58526 4000 -13814.927 -13814.927 -13987.724 -13987.724 334.28798 334.28798 48175.532 48175.532 465.49831 465.49831 Loop time of 80.9059 on 1 procs for 1000 steps with 4000 atoms Performance: 1.068 ns/day, 22.474 hours/ns, 12.360 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 | 80.511 | 80.511 | 80.511 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049338 | 0.049338 | 0.049338 | 0.0 | 0.06 Output | 0.00015488 | 0.00015488 | 0.00015488 | 0.0 | 0.00 Modify | 0.29616 | 0.29616 | 0.29616 | 0.0 | 0.37 Other | | 0.04947 | | | 0.06 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: 310350.0 ave 310350 max 310350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310350 Ave neighs/atom = 77.587500 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 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13814.927 -13814.927 -13987.724 -13987.724 334.28798 334.28798 48175.532 48175.532 465.49831 465.49831 5000 -13812.847 -13812.847 -13989.721 -13989.721 342.17388 342.17388 48218.834 48218.834 -981.21152 -981.21152 Loop time of 80.2502 on 1 procs for 1000 steps with 4000 atoms Performance: 1.077 ns/day, 22.292 hours/ns, 12.461 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 | 79.86 | 79.86 | 79.86 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04895 | 0.04895 | 0.04895 | 0.0 | 0.06 Output | 9.7279e-05 | 9.7279e-05 | 9.7279e-05 | 0.0 | 0.00 Modify | 0.29356 | 0.29356 | 0.29356 | 0.0 | 0.37 Other | | 0.04793 | | | 0.06 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: 310428.0 ave 310428 max 310428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310428 Ave neighs/atom = 77.607000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 336.898193007873, Press = 213.218983009432 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13812.847 -13812.847 -13989.721 -13989.721 342.17388 342.17388 48218.834 48218.834 -981.21152 -981.21152 6000 -13811.114 -13811.114 -13984.959 -13984.959 336.31496 336.31496 48239.394 48239.394 -1006.4319 -1006.4319 Loop time of 80.3263 on 1 procs for 1000 steps with 4000 atoms Performance: 1.076 ns/day, 22.313 hours/ns, 12.449 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 | 79.927 | 79.927 | 79.927 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049254 | 0.049254 | 0.049254 | 0.0 | 0.06 Output | 0.00010731 | 0.00010731 | 0.00010731 | 0.0 | 0.00 Modify | 0.30259 | 0.30259 | 0.30259 | 0.0 | 0.38 Other | | 0.04764 | | | 0.06 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: 310284.0 ave 310284 max 310284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310284 Ave neighs/atom = 77.571000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.521320307297, Press = 4.96083619239322 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13811.114 -13811.114 -13984.959 -13984.959 336.31496 336.31496 48239.394 48239.394 -1006.4319 -1006.4319 7000 -13817.264 -13817.264 -13985.396 -13985.396 325.26202 325.26202 48162.954 48162.954 888.04472 888.04472 Loop time of 80.0202 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.228 hours/ns, 12.497 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 | 79.625 | 79.625 | 79.625 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048352 | 0.048352 | 0.048352 | 0.0 | 0.06 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.00 Modify | 0.29983 | 0.29983 | 0.29983 | 0.0 | 0.37 Other | | 0.04699 | | | 0.06 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: 310344.0 ave 310344 max 310344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310344 Ave neighs/atom = 77.586000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.086536997471, Press = -18.1370599305946 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13817.264 -13817.264 -13985.396 -13985.396 325.26202 325.26202 48162.954 48162.954 888.04472 888.04472 8000 -13810.952 -13810.952 -13985.288 -13985.288 337.26464 337.26464 48109.988 48109.988 2628.9447 2628.9447 Loop time of 79.6056 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.113 hours/ns, 12.562 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 | 79.22 | 79.22 | 79.22 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047031 | 0.047031 | 0.047031 | 0.0 | 0.06 Output | 9.6858e-05 | 9.6858e-05 | 9.6858e-05 | 0.0 | 0.00 Modify | 0.29428 | 0.29428 | 0.29428 | 0.0 | 0.37 Other | | 0.04386 | | | 0.06 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: 310470.0 ave 310470 max 310470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310470 Ave neighs/atom = 77.617500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.268598115399, Press = 13.5256592876572 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13810.952 -13810.952 -13985.288 -13985.288 337.26464 337.26464 48109.988 48109.988 2628.9447 2628.9447 9000 -13809.764 -13809.764 -13981.483 -13981.483 332.20314 332.20314 48207.253 48207.253 -13.389149 -13.389149 Loop time of 79.5079 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.086 hours/ns, 12.577 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 | 79.124 | 79.124 | 79.124 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047172 | 0.047172 | 0.047172 | 0.0 | 0.06 Output | 9.8387e-05 | 9.8387e-05 | 9.8387e-05 | 0.0 | 0.00 Modify | 0.29334 | 0.29334 | 0.29334 | 0.0 | 0.37 Other | | 0.04335 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310462.0 ave 310462 max 310462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310462 Ave neighs/atom = 77.615500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.464073294053, Press = 16.634011539462 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13809.764 -13809.764 -13981.483 -13981.483 332.20314 332.20314 48207.253 48207.253 -13.389149 -13.389149 10000 -13816.055 -13816.055 -13987.537 -13987.537 331.74494 331.74494 48236.625 48236.625 -1325.0581 -1325.0581 Loop time of 79.458 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.072 hours/ns, 12.585 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 | 79.073 | 79.073 | 79.073 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047238 | 0.047238 | 0.047238 | 0.0 | 0.06 Output | 9.8703e-05 | 9.8703e-05 | 9.8703e-05 | 0.0 | 0.00 Modify | 0.29397 | 0.29397 | 0.29397 | 0.0 | 0.37 Other | | 0.04348 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310116.0 ave 310116 max 310116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310116 Ave neighs/atom = 77.529000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.699887767872, Press = 5.04590350339446 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13816.055 -13816.055 -13987.537 -13987.537 331.74494 331.74494 48236.625 48236.625 -1325.0581 -1325.0581 11000 -13815.113 -13815.113 -13985.542 -13985.542 329.70627 329.70627 48214.35 48214.35 -585.37945 -585.37945 Loop time of 79.5814 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.106 hours/ns, 12.566 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 | 79.195 | 79.195 | 79.195 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047286 | 0.047286 | 0.047286 | 0.0 | 0.06 Output | 0.0001016 | 0.0001016 | 0.0001016 | 0.0 | 0.00 Modify | 0.29456 | 0.29456 | 0.29456 | 0.0 | 0.37 Other | | 0.04428 | | | 0.06 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: 310434.0 ave 310434 max 310434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310434 Ave neighs/atom = 77.608500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.64442707639, Press = -2.19944382096125 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13815.113 -13815.113 -13985.542 -13985.542 329.70627 329.70627 48214.35 48214.35 -585.37945 -585.37945 12000 -13813.771 -13813.771 -13988.341 -13988.341 337.71742 337.71742 48177.862 48177.862 349.54209 349.54209 Loop time of 79.571 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.103 hours/ns, 12.567 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 | 79.185 | 79.185 | 79.185 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047276 | 0.047276 | 0.047276 | 0.0 | 0.06 Output | 9.8293e-05 | 9.8293e-05 | 9.8293e-05 | 0.0 | 0.00 Modify | 0.29508 | 0.29508 | 0.29508 | 0.0 | 0.37 Other | | 0.04392 | | | 0.06 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: 310330.0 ave 310330 max 310330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310330 Ave neighs/atom = 77.582500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.163652287276, Press = -0.749028670947212 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13813.771 -13813.771 -13988.341 -13988.341 337.71742 337.71742 48177.862 48177.862 349.54209 349.54209 13000 -13813.693 -13813.693 -13985.325 -13985.325 332.03339 332.03339 48166.885 48166.885 802.5087 802.5087 Loop time of 79.6187 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.116 hours/ns, 12.560 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 | 79.233 | 79.233 | 79.233 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047202 | 0.047202 | 0.047202 | 0.0 | 0.06 Output | 9.7142e-05 | 9.7142e-05 | 9.7142e-05 | 0.0 | 0.00 Modify | 0.29444 | 0.29444 | 0.29444 | 0.0 | 0.37 Other | | 0.04376 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310472.0 ave 310472 max 310472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310472 Ave neighs/atom = 77.618000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.291240544803, Press = 3.60018441429225 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13813.693 -13813.693 -13985.325 -13985.325 332.03339 332.03339 48166.885 48166.885 802.5087 802.5087 14000 -13815.544 -13815.544 -13985.739 -13985.739 329.25417 329.25417 48199.04 48199.04 -144.5086 -144.5086 Loop time of 79.4783 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.077 hours/ns, 12.582 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 | 79.093 | 79.093 | 79.093 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046891 | 0.046891 | 0.046891 | 0.0 | 0.06 Output | 9.9141e-05 | 9.9141e-05 | 9.9141e-05 | 0.0 | 0.00 Modify | 0.29396 | 0.29396 | 0.29396 | 0.0 | 0.37 Other | | 0.04395 | | | 0.06 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: 310330.0 ave 310330 max 310330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310330 Ave neighs/atom = 77.582500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.182738108745, Press = 3.7550962922045 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13815.544 -13815.544 -13985.739 -13985.739 329.25417 329.25417 48199.04 48199.04 -144.5086 -144.5086 15000 -13805.917 -13805.917 -13979.077 -13979.077 334.98867 334.98867 48262.1 48262.1 -1271.1879 -1271.1879 Loop time of 79.8161 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.171 hours/ns, 12.529 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 | 79.421 | 79.421 | 79.421 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048622 | 0.048622 | 0.048622 | 0.0 | 0.06 Output | 9.8122e-05 | 9.8122e-05 | 9.8122e-05 | 0.0 | 0.00 Modify | 0.29941 | 0.29941 | 0.29941 | 0.0 | 0.38 Other | | 0.04708 | | | 0.06 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: 310324.0 ave 310324 max 310324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310324 Ave neighs/atom = 77.581000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.325961879675, Press = -0.719256785938633 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13805.917 -13805.917 -13979.077 -13979.077 334.98867 334.98867 48262.1 48262.1 -1271.1879 -1271.1879 16000 -13813.369 -13813.369 -13984.881 -13984.881 331.80197 331.80197 48203.216 48203.216 -101.71802 -101.71802 Loop time of 79.406 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.057 hours/ns, 12.594 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 | 79.022 | 79.022 | 79.022 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046854 | 0.046854 | 0.046854 | 0.0 | 0.06 Output | 9.7955e-05 | 9.7955e-05 | 9.7955e-05 | 0.0 | 0.00 Modify | 0.29336 | 0.29336 | 0.29336 | 0.0 | 0.37 Other | | 0.04355 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309946.0 ave 309946 max 309946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309946 Ave neighs/atom = 77.486500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.377417261747, Press = -4.08470928837378 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13813.369 -13813.369 -13984.881 -13984.881 331.80197 331.80197 48203.216 48203.216 -101.71802 -101.71802 17000 -13806.602 -13806.602 -13982.313 -13982.313 339.92497 339.92497 48136.112 48136.112 2176.8458 2176.8458 Loop time of 79.5198 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.089 hours/ns, 12.575 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 | 79.134 | 79.134 | 79.134 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047249 | 0.047249 | 0.047249 | 0.0 | 0.06 Output | 0.00010066 | 0.00010066 | 0.00010066 | 0.0 | 0.00 Modify | 0.29433 | 0.29433 | 0.29433 | 0.0 | 0.37 Other | | 0.04368 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310450.0 ave 310450 max 310450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310450 Ave neighs/atom = 77.612500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.546479889837, Press = -1.6811117474139 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13806.602 -13806.602 -13982.313 -13982.313 339.92497 339.92497 48136.112 48136.112 2176.8458 2176.8458 18000 -13814.601 -13814.601 -13986.959 -13986.959 333.43706 333.43706 48166.803 48166.803 719.84553 719.84553 Loop time of 79.4839 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.079 hours/ns, 12.581 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 | 79.097 | 79.097 | 79.097 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047178 | 0.047178 | 0.047178 | 0.0 | 0.06 Output | 9.8282e-05 | 9.8282e-05 | 9.8282e-05 | 0.0 | 0.00 Modify | 0.29532 | 0.29532 | 0.29532 | 0.0 | 0.37 Other | | 0.04416 | | | 0.06 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: 310370.0 ave 310370 max 310370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310370 Ave neighs/atom = 77.592500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.633260835924, Press = 3.3176140400659 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13814.601 -13814.601 -13986.959 -13986.959 333.43706 333.43706 48166.803 48166.803 719.84553 719.84553 19000 -13814.079 -13814.079 -13982.521 -13982.521 325.86364 325.86364 48193.03 48193.03 407.62094 407.62094 Loop time of 79.4926 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.081 hours/ns, 12.580 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 | 79.108 | 79.108 | 79.108 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047036 | 0.047036 | 0.047036 | 0.0 | 0.06 Output | 0.00010463 | 0.00010463 | 0.00010463 | 0.0 | 0.00 Modify | 0.29377 | 0.29377 | 0.29377 | 0.0 | 0.37 Other | | 0.04375 | | | 0.06 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: 310392.0 ave 310392 max 310392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310392 Ave neighs/atom = 77.598000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.648002531805, Press = 2.97766334168583 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13814.079 -13814.079 -13982.521 -13982.521 325.86364 325.86364 48193.03 48193.03 407.62094 407.62094 20000 -13811.324 -13811.324 -13985.507 -13985.507 336.96882 336.96882 48241.559 48241.559 -1170.7516 -1170.7516 Loop time of 79.6444 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.123 hours/ns, 12.556 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 | 79.259 | 79.259 | 79.259 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047197 | 0.047197 | 0.047197 | 0.0 | 0.06 Output | 9.9951e-05 | 9.9951e-05 | 9.9951e-05 | 0.0 | 0.00 Modify | 0.29428 | 0.29428 | 0.29428 | 0.0 | 0.37 Other | | 0.04374 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310292.0 ave 310292 max 310292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310292 Ave neighs/atom = 77.573000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.672076378084, Press = 0.429152038833704 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13811.324 -13811.324 -13985.507 -13985.507 336.96882 336.96882 48241.559 48241.559 -1170.7516 -1170.7516 21000 -13811.197 -13811.197 -13983.844 -13983.844 333.9974 333.9974 48216.282 48216.282 -407.3005 -407.3005 Loop time of 79.5289 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.091 hours/ns, 12.574 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 | 79.146 | 79.146 | 79.146 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047099 | 0.047099 | 0.047099 | 0.0 | 0.06 Output | 9.8815e-05 | 9.8815e-05 | 9.8815e-05 | 0.0 | 0.00 Modify | 0.2923 | 0.2923 | 0.2923 | 0.0 | 0.37 Other | | 0.04312 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310312.0 ave 310312 max 310312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310312 Ave neighs/atom = 77.578000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.769248063681, Press = -1.42589536396574 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13811.197 -13811.197 -13983.844 -13983.844 333.9974 333.9974 48216.282 48216.282 -407.3005 -407.3005 22000 -13811.661 -13811.661 -13982.396 -13982.396 330.29947 330.29947 48156.271 48156.271 1407.0773 1407.0773 Loop time of 79.4447 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.068 hours/ns, 12.587 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 | 79.061 | 79.061 | 79.061 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046848 | 0.046848 | 0.046848 | 0.0 | 0.06 Output | 9.9796e-05 | 9.9796e-05 | 9.9796e-05 | 0.0 | 0.00 Modify | 0.2929 | 0.2929 | 0.2929 | 0.0 | 0.37 Other | | 0.04353 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310258.0 ave 310258 max 310258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310258 Ave neighs/atom = 77.564500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.632173260545, Press = -1.90505682493068 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13811.661 -13811.661 -13982.396 -13982.396 330.29947 330.29947 48156.271 48156.271 1407.0773 1407.0773 23000 -13816.378 -13816.378 -13989.389 -13989.389 334.70176 334.70176 48095.969 48095.969 2570.7628 2570.7628 Loop time of 79.5367 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.094 hours/ns, 12.573 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 | 79.151 | 79.151 | 79.151 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047062 | 0.047062 | 0.047062 | 0.0 | 0.06 Output | 0.00010027 | 0.00010027 | 0.00010027 | 0.0 | 0.00 Modify | 0.29417 | 0.29417 | 0.29417 | 0.0 | 0.37 Other | | 0.04386 | | | 0.06 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: 310272.0 ave 310272 max 310272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310272 Ave neighs/atom = 77.568000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.559327176215, Press = 3.3650855721944 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13816.378 -13816.378 -13989.389 -13989.389 334.70176 334.70176 48095.969 48095.969 2570.7628 2570.7628 24000 -13814.572 -13814.572 -13987.259 -13987.259 334.07439 334.07439 48211.992 48211.992 -548.4965 -548.4965 Loop time of 79.3302 on 1 procs for 1000 steps with 4000 atoms Performance: 1.089 ns/day, 22.036 hours/ns, 12.606 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 | 78.946 | 78.946 | 78.946 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047071 | 0.047071 | 0.047071 | 0.0 | 0.06 Output | 9.9498e-05 | 9.9498e-05 | 9.9498e-05 | 0.0 | 0.00 Modify | 0.2931 | 0.2931 | 0.2931 | 0.0 | 0.37 Other | | 0.04364 | | | 0.06 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: 310658.0 ave 310658 max 310658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310658 Ave neighs/atom = 77.664500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.41064056042, Press = 6.24254710361182 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13814.572 -13814.572 -13987.259 -13987.259 334.07439 334.07439 48211.992 48211.992 -548.4965 -548.4965 25000 -13815.316 -13815.316 -13985.489 -13985.489 329.2111 329.2111 48231.97 48231.97 -995.28635 -995.28635 Loop time of 79.4419 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.067 hours/ns, 12.588 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 | 79.059 | 79.059 | 79.059 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046873 | 0.046873 | 0.046873 | 0.0 | 0.06 Output | 9.8653e-05 | 9.8653e-05 | 9.8653e-05 | 0.0 | 0.00 Modify | 0.29217 | 0.29217 | 0.29217 | 0.0 | 0.37 Other | | 0.04338 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310436.0 ave 310436 max 310436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310436 Ave neighs/atom = 77.609000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.39186535963, Press = 0.661537804191081 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13815.316 -13815.316 -13985.489 -13985.489 329.2111 329.2111 48231.97 48231.97 -995.28635 -995.28635 26000 -13808.044 -13808.044 -13983.476 -13983.476 339.38545 339.38545 48216.607 48216.607 -169.24868 -169.24868 Loop time of 79.4197 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.061 hours/ns, 12.591 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 | 79.037 | 79.037 | 79.037 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046753 | 0.046753 | 0.046753 | 0.0 | 0.06 Output | 0.00010042 | 0.00010042 | 0.00010042 | 0.0 | 0.00 Modify | 0.29252 | 0.29252 | 0.29252 | 0.0 | 0.37 Other | | 0.04336 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310448.0 ave 310448 max 310448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310448 Ave neighs/atom = 77.612000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.334770544277, Press = -0.250853563610498 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13808.044 -13808.044 -13983.476 -13983.476 339.38545 339.38545 48216.607 48216.607 -169.24868 -169.24868 27000 -13813.017 -13813.017 -13985.212 -13985.212 333.12368 333.12368 48183.224 48183.224 517.94847 517.94847 Loop time of 79.4243 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.062 hours/ns, 12.591 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 | 79.041 | 79.041 | 79.041 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046833 | 0.046833 | 0.046833 | 0.0 | 0.06 Output | 9.6067e-05 | 9.6067e-05 | 9.6067e-05 | 0.0 | 0.00 Modify | 0.293 | 0.293 | 0.293 | 0.0 | 0.37 Other | | 0.04345 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310382.0 ave 310382 max 310382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310382 Ave neighs/atom = 77.595500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.3320828363, Press = 0.435202477700931 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13813.017 -13813.017 -13985.212 -13985.212 333.12368 333.12368 48183.224 48183.224 517.94847 517.94847 28000 -13811.577 -13811.577 -13983.582 -13983.582 332.7565 332.7565 48161.268 48161.268 1320.0876 1320.0876 Loop time of 79.4803 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.078 hours/ns, 12.582 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 | 79.097 | 79.097 | 79.097 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04735 | 0.04735 | 0.04735 | 0.0 | 0.06 Output | 9.9455e-05 | 9.9455e-05 | 9.9455e-05 | 0.0 | 0.00 Modify | 0.29229 | 0.29229 | 0.29229 | 0.0 | 0.37 Other | | 0.04349 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310490.0 ave 310490 max 310490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310490 Ave neighs/atom = 77.622500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.330227622607, Press = 2.3806276874504 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13811.577 -13811.577 -13983.582 -13983.582 332.7565 332.7565 48161.268 48161.268 1320.0876 1320.0876 29000 -13815.894 -13815.894 -13985.811 -13985.811 328.71679 328.71679 48244.36 48244.36 -1434.9923 -1434.9923 Loop time of 79.4753 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.076 hours/ns, 12.583 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 | 79.09 | 79.09 | 79.09 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047067 | 0.047067 | 0.047067 | 0.0 | 0.06 Output | 9.795e-05 | 9.795e-05 | 9.795e-05 | 0.0 | 0.00 Modify | 0.29381 | 0.29381 | 0.29381 | 0.0 | 0.37 Other | | 0.04382 | | | 0.06 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: 310428.0 ave 310428 max 310428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310428 Ave neighs/atom = 77.607000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.337599003644, Press = 3.47983503329493 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13815.894 -13815.894 -13985.811 -13985.811 328.71679 328.71679 48244.36 48244.36 -1434.9923 -1434.9923 30000 -13811.979 -13811.979 -13984.809 -13984.809 334.3519 334.3519 48268.851 48268.851 -1888.352 -1888.352 Loop time of 79.5355 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.093 hours/ns, 12.573 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 | 79.149 | 79.149 | 79.149 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047312 | 0.047312 | 0.047312 | 0.0 | 0.06 Output | 0.0001231 | 0.0001231 | 0.0001231 | 0.0 | 0.00 Modify | 0.2948 | 0.2948 | 0.2948 | 0.0 | 0.37 Other | | 0.04411 | | | 0.06 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: 310254.0 ave 310254 max 310254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310254 Ave neighs/atom = 77.563500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.399875622282, Press = -0.297667896999174 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13811.979 -13811.979 -13984.809 -13984.809 334.3519 334.3519 48268.851 48268.851 -1888.352 -1888.352 31000 -13810.829 -13810.829 -13981.977 -13981.977 331.09821 331.09821 48195.348 48195.348 284.13274 284.13274 Loop time of 79.5132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.087 hours/ns, 12.577 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 | 79.13 | 79.13 | 79.13 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046815 | 0.046815 | 0.046815 | 0.0 | 0.06 Output | 9.9608e-05 | 9.9608e-05 | 9.9608e-05 | 0.0 | 0.00 Modify | 0.29315 | 0.29315 | 0.29315 | 0.0 | 0.37 Other | | 0.04338 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310236.0 ave 310236 max 310236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310236 Ave neighs/atom = 77.559000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.420935824821, Press = -1.06124604922491 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13810.829 -13810.829 -13981.977 -13981.977 331.09821 331.09821 48195.348 48195.348 284.13274 284.13274 32000 -13818.171 -13818.171 -13988.514 -13988.514 329.53991 329.53991 48137.127 48137.127 1442.9046 1442.9046 Loop time of 79.4278 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.063 hours/ns, 12.590 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 | 79.045 | 79.045 | 79.045 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046875 | 0.046875 | 0.046875 | 0.0 | 0.06 Output | 9.9533e-05 | 9.9533e-05 | 9.9533e-05 | 0.0 | 0.00 Modify | 0.2927 | 0.2927 | 0.2927 | 0.0 | 0.37 Other | | 0.04315 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310154.0 ave 310154 max 310154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310154 Ave neighs/atom = 77.538500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.436514710887, Press = 0.779491629913461 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13818.171 -13818.171 -13988.514 -13988.514 329.53991 329.53991 48137.127 48137.127 1442.9046 1442.9046 33000 -13812.247 -13812.247 -13985.91 -13985.91 335.96249 335.96249 48190.643 48190.643 220.72367 220.72367 Loop time of 79.5956 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.110 hours/ns, 12.564 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 | 79.211 | 79.211 | 79.211 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047072 | 0.047072 | 0.047072 | 0.0 | 0.06 Output | 0.00010198 | 0.00010198 | 0.00010198 | 0.0 | 0.00 Modify | 0.29345 | 0.29345 | 0.29345 | 0.0 | 0.37 Other | | 0.04398 | | | 0.06 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: 310606.0 ave 310606 max 310606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310606 Ave neighs/atom = 77.651500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.405143419863, Press = 2.55285593793108 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13812.247 -13812.247 -13985.91 -13985.91 335.96249 335.96249 48190.643 48190.643 220.72367 220.72367 34000 -13816.411 -13816.411 -13987.681 -13987.681 331.3333 331.3333 48251.205 48251.205 -1771.3675 -1771.3675 Loop time of 79.2719 on 1 procs for 1000 steps with 4000 atoms Performance: 1.090 ns/day, 22.020 hours/ns, 12.615 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 | 78.887 | 78.887 | 78.887 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047443 | 0.047443 | 0.047443 | 0.0 | 0.06 Output | 0.00010089 | 0.00010089 | 0.00010089 | 0.0 | 0.00 Modify | 0.29396 | 0.29396 | 0.29396 | 0.0 | 0.37 Other | | 0.0438 | | | 0.06 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: 310438.0 ave 310438 max 310438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310438 Ave neighs/atom = 77.609500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.345446161694, Press = 1.0882343672234 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13816.411 -13816.411 -13987.681 -13987.681 331.3333 331.3333 48251.205 48251.205 -1771.3675 -1771.3675 35000 -13814.589 -13814.589 -13984.466 -13984.466 328.63714 328.63714 48220.763 48220.763 -646.34909 -646.34909 Loop time of 79.4376 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.066 hours/ns, 12.588 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 | 79.053 | 79.053 | 79.053 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047042 | 0.047042 | 0.047042 | 0.0 | 0.06 Output | 9.9312e-05 | 9.9312e-05 | 9.9312e-05 | 0.0 | 0.00 Modify | 0.29344 | 0.29344 | 0.29344 | 0.0 | 0.37 Other | | 0.04364 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310290.0 ave 310290 max 310290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310290 Ave neighs/atom = 77.572500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.314006535776, Press = -1.59698247258349 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13814.589 -13814.589 -13984.466 -13984.466 328.63714 328.63714 48220.763 48220.763 -646.34909 -646.34909 36000 -13807.73 -13807.73 -13983.318 -13983.318 339.68703 339.68703 48125.255 48125.255 2478.7837 2478.7837 Loop time of 79.375 on 1 procs for 1000 steps with 4000 atoms Performance: 1.089 ns/day, 22.049 hours/ns, 12.598 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 | 78.992 | 78.992 | 78.992 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046883 | 0.046883 | 0.046883 | 0.0 | 0.06 Output | 9.4889e-05 | 9.4889e-05 | 9.4889e-05 | 0.0 | 0.00 Modify | 0.29251 | 0.29251 | 0.29251 | 0.0 | 0.37 Other | | 0.04332 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310370.0 ave 310370 max 310370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310370 Ave neighs/atom = 77.592500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.284466448199, Press = -0.477826450622554 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13807.73 -13807.73 -13983.318 -13983.318 339.68703 339.68703 48125.255 48125.255 2478.7837 2478.7837 37000 -13816.004 -13816.004 -13987.18 -13987.18 331.15117 331.15117 48156.428 48156.428 993.22861 993.22861 Loop time of 79.6252 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.118 hours/ns, 12.559 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 | 79.24 | 79.24 | 79.24 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047263 | 0.047263 | 0.047263 | 0.0 | 0.06 Output | 0.00012111 | 0.00012111 | 0.00012111 | 0.0 | 0.00 Modify | 0.29414 | 0.29414 | 0.29414 | 0.0 | 0.37 Other | | 0.04382 | | | 0.06 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: 310542.0 ave 310542 max 310542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310542 Ave neighs/atom = 77.635500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.312136446949, Press = 1.84223769822816 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13816.004 -13816.004 -13987.18 -13987.18 331.15117 331.15117 48156.428 48156.428 993.22861 993.22861 38000 -13812.541 -13812.541 -13981.637 -13981.637 327.12736 327.12736 48218.181 48218.181 -224.32246 -224.32246 Loop time of 79.5312 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.092 hours/ns, 12.574 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 | 79.144 | 79.144 | 79.144 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047368 | 0.047368 | 0.047368 | 0.0 | 0.06 Output | 0.00022177 | 0.00022177 | 0.00022177 | 0.0 | 0.00 Modify | 0.29426 | 0.29426 | 0.29426 | 0.0 | 0.37 Other | | 0.04496 | | | 0.06 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: 310552.0 ave 310552 max 310552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310552 Ave neighs/atom = 77.638000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.31913966695, Press = 1.70119238882762 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13812.541 -13812.541 -13981.637 -13981.637 327.12736 327.12736 48218.181 48218.181 -224.32246 -224.32246 39000 -13815.406 -13815.406 -13985.385 -13985.385 328.83755 328.83755 48230.61 48230.61 -961.27776 -961.27776 Loop time of 79.4615 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.073 hours/ns, 12.585 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 | 79.075 | 79.075 | 79.075 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047214 | 0.047214 | 0.047214 | 0.0 | 0.06 Output | 0.00010104 | 0.00010104 | 0.00010104 | 0.0 | 0.00 Modify | 0.29456 | 0.29456 | 0.29456 | 0.0 | 0.37 Other | | 0.04461 | | | 0.06 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: 310280.0 ave 310280 max 310280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310280 Ave neighs/atom = 77.570000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.265427470619, Press = 0.349824100396523 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13815.406 -13815.406 -13985.385 -13985.385 328.83755 328.83755 48230.61 48230.61 -961.27776 -961.27776 40000 -13812.421 -13812.421 -13984.247 -13984.247 332.40873 332.40873 48189.602 48189.602 388.81707 388.81707 Loop time of 79.2649 on 1 procs for 1000 steps with 4000 atoms Performance: 1.090 ns/day, 22.018 hours/ns, 12.616 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 | 78.88 | 78.88 | 78.88 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047063 | 0.047063 | 0.047063 | 0.0 | 0.06 Output | 9.5461e-05 | 9.5461e-05 | 9.5461e-05 | 0.0 | 0.00 Modify | 0.2935 | 0.2935 | 0.2935 | 0.0 | 0.37 Other | | 0.04405 | | | 0.06 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: 310238.0 ave 310238 max 310238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310238 Ave neighs/atom = 77.559500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.229192797798, Press = -0.255658147597784 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13812.421 -13812.421 -13984.247 -13984.247 332.40873 332.40873 48189.602 48189.602 388.81707 388.81707 41000 -13812.699 -13812.699 -13984.672 -13984.672 332.69205 332.69205 48080.879 48080.879 3430.7107 3430.7107 Loop time of 79.2712 on 1 procs for 1000 steps with 4000 atoms Performance: 1.090 ns/day, 22.020 hours/ns, 12.615 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 | 78.889 | 78.889 | 78.889 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046637 | 0.046637 | 0.046637 | 0.0 | 0.06 Output | 0.00021798 | 0.00021798 | 0.00021798 | 0.0 | 0.00 Modify | 0.292 | 0.292 | 0.292 | 0.0 | 0.37 Other | | 0.04372 | | | 0.06 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: 310338.0 ave 310338 max 310338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310338 Ave neighs/atom = 77.584500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.174565929752, Press = 2.03339070234999 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13812.699 -13812.699 -13984.672 -13984.672 332.69205 332.69205 48080.879 48080.879 3430.7107 3430.7107 42000 -13815.545 -13815.545 -13986.44 -13986.44 330.60969 330.60969 48204.898 48204.898 -376.16171 -376.16171 Loop time of 79.359 on 1 procs for 1000 steps with 4000 atoms Performance: 1.089 ns/day, 22.044 hours/ns, 12.601 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 | 78.975 | 78.975 | 78.975 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046731 | 0.046731 | 0.046731 | 0.0 | 0.06 Output | 9.716e-05 | 9.716e-05 | 9.716e-05 | 0.0 | 0.00 Modify | 0.29298 | 0.29298 | 0.29298 | 0.0 | 0.37 Other | | 0.04387 | | | 0.06 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: 310540.0 ave 310540 max 310540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310540 Ave neighs/atom = 77.635000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.191889533359, Press = 2.81530149968305 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13815.545 -13815.545 -13986.44 -13986.44 330.60969 330.60969 48204.898 48204.898 -376.16171 -376.16171 43000 -13813.3 -13813.3 -13988.708 -13988.708 339.33942 339.33942 48248.687 48248.687 -1727.4149 -1727.4149 Loop time of 79.2171 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 22.005 hours/ns, 12.624 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 | 78.833 | 78.833 | 78.833 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046563 | 0.046563 | 0.046563 | 0.0 | 0.06 Output | 0.00060584 | 0.00060584 | 0.00060584 | 0.0 | 0.00 Modify | 0.29241 | 0.29241 | 0.29241 | 0.0 | 0.37 Other | | 0.04488 | | | 0.06 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: 310344.0 ave 310344 max 310344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310344 Ave neighs/atom = 77.586000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.230043698366, Press = 0.922269342205034 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13813.3 -13813.3 -13988.708 -13988.708 339.33942 339.33942 48248.687 48248.687 -1727.4149 -1727.4149 44000 -13813.324 -13813.324 -13989.556 -13989.556 340.93216 340.93216 48194.855 48194.855 -242.11994 -242.11994 Loop time of 79.2242 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 22.007 hours/ns, 12.622 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 | 78.841 | 78.841 | 78.841 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046437 | 0.046437 | 0.046437 | 0.0 | 0.06 Output | 0.00010077 | 0.00010077 | 0.00010077 | 0.0 | 0.00 Modify | 0.29227 | 0.29227 | 0.29227 | 0.0 | 0.37 Other | | 0.04483 | | | 0.06 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: 310270.0 ave 310270 max 310270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310270 Ave neighs/atom = 77.567500 Neighbor list builds = 0 Dangerous builds = 0 48198.8722937479 LAMMPS calculation completed ulation completed bor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13869.297 -13869.297 -14013.62 -14013.62 279.20344 279.20344 48151.447 48151.447 -1961.7133 -1961.7133 45000 -13875.676 -13875.676 -14015.475 -14015.475 270.44916 270.44916 48056.8 48056.8 434.51934 434.51934 Loop time of 77.8221 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.617 hours/ns, 12.850 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 | 77.455 | 77.455 | 77.455 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046593 | 0.046593 | 0.046593 | 0.0 | 0.06 Output | 0.00010655 | 0.00010655 | 0.00010655 | 0.0 | 0.00 Modify | 0.27827 | 0.27827 | 0.27827 | 0.0 | 0.36 Other | | 0.0422 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311098.0 ave 311098 max 311098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311098 Ave neighs/atom = 77.774500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.653771134898, Press = 2.48047953636901 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13875.676 -13875.676 -14015.475 -14015.475 270.44916 270.44916 48056.8 48056.8 434.51934 434.51934 46000 -13877.206 -13877.206 -14018.26 -14018.26 272.87799 272.87799 48028.659 48028.659 980.14733 980.14733 Loop time of 77.7253 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.590 hours/ns, 12.866 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 | 77.359 | 77.359 | 77.359 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046402 | 0.046402 | 0.046402 | 0.0 | 0.06 Output | 0.00010266 | 0.00010266 | 0.00010266 | 0.0 | 0.00 Modify | 0.27752 | 0.27752 | 0.27752 | 0.0 | 0.36 Other | | 0.04202 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311190.0 ave 311190 max 311190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311190 Ave neighs/atom = 77.797500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.626220519404, Press = 0.869918680322194 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13877.206 -13877.206 -14018.26 -14018.26 272.87799 272.87799 48028.659 48028.659 980.14733 980.14733 47000 -13873.89 -13873.89 -14016.48 -14016.48 275.85047 275.85047 48069.008 48069.008 76.14266 76.14266 Loop time of 77.7949 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.610 hours/ns, 12.854 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 | 77.429 | 77.429 | 77.429 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046386 | 0.046386 | 0.046386 | 0.0 | 0.06 Output | 0.00010488 | 0.00010488 | 0.00010488 | 0.0 | 0.00 Modify | 0.27767 | 0.27767 | 0.27767 | 0.0 | 0.36 Other | | 0.04202 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311290.0 ave 311290 max 311290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311290 Ave neighs/atom = 77.822500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.608092361502, Press = 0.192553565582522 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13873.89 -13873.89 -14016.48 -14016.48 275.85047 275.85047 48069.008 48069.008 76.14266 76.14266 48000 -13879.673 -13879.673 -14018.975 -14018.975 269.49036 269.49036 48068.879 48068.879 -277.58765 -277.58765 Loop time of 77.7814 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.606 hours/ns, 12.857 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 | 77.416 | 77.416 | 77.416 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046414 | 0.046414 | 0.046414 | 0.0 | 0.06 Output | 0.0001052 | 0.0001052 | 0.0001052 | 0.0 | 0.00 Modify | 0.27732 | 0.27732 | 0.27732 | 0.0 | 0.36 Other | | 0.04198 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311198.0 ave 311198 max 311198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311198 Ave neighs/atom = 77.799500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.572282045759, Press = 0.733247809342254 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13879.673 -13879.673 -14018.975 -14018.975 269.49036 269.49036 48068.879 48068.879 -277.58765 -277.58765 49000 -13875.64 -13875.64 -14016.508 -14016.508 272.51799 272.51799 48066.154 48066.154 124.17179 124.17179 Loop time of 77.7659 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.602 hours/ns, 12.859 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 | 77.4 | 77.4 | 77.4 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046368 | 0.046368 | 0.046368 | 0.0 | 0.06 Output | 9.8355e-05 | 9.8355e-05 | 9.8355e-05 | 0.0 | 0.00 Modify | 0.27776 | 0.27776 | 0.27776 | 0.0 | 0.36 Other | | 0.04202 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311214.0 ave 311214 max 311214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311214 Ave neighs/atom = 77.803500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.544622624848, Press = 0.758743290613085 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13875.64 -13875.64 -14016.508 -14016.508 272.51799 272.51799 48066.154 48066.154 124.17179 124.17179 50000 -13871.75 -13871.75 -14014.754 -14014.754 276.65021 276.65021 48056.977 48056.977 558.04251 558.04251 Loop time of 77.7146 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.587 hours/ns, 12.868 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.349 | 77.349 | 77.349 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046258 | 0.046258 | 0.046258 | 0.0 | 0.06 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.27758 | 0.27758 | 0.27758 | 0.0 | 0.36 Other | | 0.04203 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311276.0 ave 311276 max 311276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311276 Ave neighs/atom = 77.819000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.520167832129, Press = 0.707985329333631 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13871.75 -13871.75 -14014.754 -14014.754 276.65021 276.65021 48056.977 48056.977 558.04251 558.04251 51000 -13874.978 -13874.978 -14017.15 -14017.15 275.04059 275.04059 48040.687 48040.687 832.76737 832.76737 Loop time of 77.8031 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.612 hours/ns, 12.853 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 | 77.437 | 77.437 | 77.437 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046322 | 0.046322 | 0.046322 | 0.0 | 0.06 Output | 0.0001042 | 0.0001042 | 0.0001042 | 0.0 | 0.00 Modify | 0.27744 | 0.27744 | 0.27744 | 0.0 | 0.36 Other | | 0.04191 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311192.0 ave 311192 max 311192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311192 Ave neighs/atom = 77.798000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.551568918754, Press = 0.224638393274983 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13874.978 -13874.978 -14017.15 -14017.15 275.04059 275.04059 48040.687 48040.687 832.76737 832.76737 52000 -13873.845 -13873.845 -14015.389 -14015.389 273.82633 273.82633 48084.484 48084.484 -266.27237 -266.27237 Loop time of 77.7915 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.609 hours/ns, 12.855 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 | 77.426 | 77.426 | 77.426 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046271 | 0.046271 | 0.046271 | 0.0 | 0.06 Output | 0.00010471 | 0.00010471 | 0.00010471 | 0.0 | 0.00 Modify | 0.27742 | 0.27742 | 0.27742 | 0.0 | 0.36 Other | | 0.04197 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311228.0 ave 311228 max 311228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311228 Ave neighs/atom = 77.807000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.556780939708, Press = -0.558487299739425 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13873.845 -13873.845 -14015.389 -14015.389 273.82633 273.82633 48084.484 48084.484 -266.27237 -266.27237 53000 -13878.65 -13878.65 -14018.101 -14018.101 269.77686 269.77686 48127.186 48127.186 -1838.9512 -1838.9512 Loop time of 77.7741 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.604 hours/ns, 12.858 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 | 77.408 | 77.408 | 77.408 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046361 | 0.046361 | 0.046361 | 0.0 | 0.06 Output | 0.00010444 | 0.00010444 | 0.00010444 | 0.0 | 0.00 Modify | 0.27763 | 0.27763 | 0.27763 | 0.0 | 0.36 Other | | 0.04197 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311170.0 ave 311170 max 311170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311170 Ave neighs/atom = 77.792500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.55349563988, Press = 0.47576450893021 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13878.65 -13878.65 -14018.101 -14018.101 269.77686 269.77686 48127.186 48127.186 -1838.9512 -1838.9512 54000 -13875.605 -13875.605 -14017.928 -14017.928 275.33438 275.33438 48058.103 48058.103 130.09998 130.09998 Loop time of 77.7167 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.588 hours/ns, 12.867 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 | 77.35 | 77.35 | 77.35 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046815 | 0.046815 | 0.046815 | 0.0 | 0.06 Output | 0.00010999 | 0.00010999 | 0.00010999 | 0.0 | 0.00 Modify | 0.27748 | 0.27748 | 0.27748 | 0.0 | 0.36 Other | | 0.042 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311164.0 ave 311164 max 311164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311164 Ave neighs/atom = 77.791000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.574030615995, Press = 1.40422753731806 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13875.605 -13875.605 -14017.928 -14017.928 275.33438 275.33438 48058.103 48058.103 130.09998 130.09998 55000 -13874.035 -13874.035 -14019.199 -14019.199 280.82895 280.82895 48037.145 48037.145 775.623 775.623 Loop time of 77.715 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.588 hours/ns, 12.868 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.349 | 77.349 | 77.349 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046336 | 0.046336 | 0.046336 | 0.0 | 0.06 Output | 0.00010628 | 0.00010628 | 0.00010628 | 0.0 | 0.00 Modify | 0.27773 | 0.27773 | 0.27773 | 0.0 | 0.36 Other | | 0.04208 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311098.0 ave 311098 max 311098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311098 Ave neighs/atom = 77.774500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.57154998672, Press = 0.287163999572777 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13874.035 -13874.035 -14019.199 -14019.199 280.82895 280.82895 48037.145 48037.145 775.623 775.623 56000 -13877.836 -13877.836 -14020.094 -14020.094 275.20727 275.20727 48062.676 48062.676 -66.701689 -66.701689 Loop time of 77.7147 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.587 hours/ns, 12.868 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.348 | 77.348 | 77.348 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046915 | 0.046915 | 0.046915 | 0.0 | 0.06 Output | 0.00010203 | 0.00010203 | 0.00010203 | 0.0 | 0.00 Modify | 0.27743 | 0.27743 | 0.27743 | 0.0 | 0.36 Other | | 0.04195 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311298.0 ave 311298 max 311298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311298 Ave neighs/atom = 77.824500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.582069934277, Press = -0.0142810574949291 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13877.836 -13877.836 -14020.094 -14020.094 275.20727 275.20727 48062.676 48062.676 -66.701689 -66.701689 57000 -13876.977 -13876.977 -14016.765 -14016.765 270.42879 270.42879 48102.432 48102.432 -944.6894 -944.6894 Loop time of 77.746 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.596 hours/ns, 12.862 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 | 77.38 | 77.38 | 77.38 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046361 | 0.046361 | 0.046361 | 0.0 | 0.06 Output | 0.00010425 | 0.00010425 | 0.00010425 | 0.0 | 0.00 Modify | 0.27732 | 0.27732 | 0.27732 | 0.0 | 0.36 Other | | 0.0419 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311288.0 ave 311288 max 311288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311288 Ave neighs/atom = 77.822000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.598164942283, Press = 0.164296810818442 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13876.977 -13876.977 -14016.765 -14016.765 270.42879 270.42879 48102.432 48102.432 -944.6894 -944.6894 58000 -13875.877 -13875.877 -14017.509 -14017.509 273.99573 273.99573 48085.342 48085.342 -553.8456 -553.8456 Loop time of 77.7017 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.584 hours/ns, 12.870 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 | 77.336 | 77.336 | 77.336 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046469 | 0.046469 | 0.046469 | 0.0 | 0.06 Output | 0.00010335 | 0.00010335 | 0.00010335 | 0.0 | 0.00 Modify | 0.27732 | 0.27732 | 0.27732 | 0.0 | 0.36 Other | | 0.0419 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311168.0 ave 311168 max 311168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311168 Ave neighs/atom = 77.792000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.600705612883, Press = 0.945948476476302 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13875.877 -13875.877 -14017.509 -14017.509 273.99573 273.99573 48085.342 48085.342 -553.8456 -553.8456 59000 -13879.204 -13879.204 -14020.828 -14020.828 273.98126 273.98126 48005.809 48005.809 1527.5475 1527.5475 Loop time of 77.6127 on 1 procs for 1000 steps with 4000 atoms Performance: 1.113 ns/day, 21.559 hours/ns, 12.884 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 | 77.247 | 77.247 | 77.247 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046407 | 0.046407 | 0.046407 | 0.0 | 0.06 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.2773 | 0.2773 | 0.2773 | 0.0 | 0.36 Other | | 0.04188 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311118.0 ave 311118 max 311118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311118 Ave neighs/atom = 77.779500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.583118712788, Press = 1.21825455032152 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13879.204 -13879.204 -14020.828 -14020.828 273.98126 273.98126 48005.809 48005.809 1527.5475 1527.5475 60000 -13874.274 -13874.274 -14018.06 -14018.06 278.16322 278.16322 48010.156 48010.156 1633.3559 1633.3559 Loop time of 77.7543 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.598 hours/ns, 12.861 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 | 77.388 | 77.388 | 77.388 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046467 | 0.046467 | 0.046467 | 0.0 | 0.06 Output | 0.00010435 | 0.00010435 | 0.00010435 | 0.0 | 0.00 Modify | 0.27745 | 0.27745 | 0.27745 | 0.0 | 0.36 Other | | 0.04199 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311390.0 ave 311390 max 311390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311390 Ave neighs/atom = 77.847500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.559329166751, Press = -0.123866567862552 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13874.274 -13874.274 -14018.06 -14018.06 278.16322 278.16322 48010.156 48010.156 1633.3559 1633.3559 61000 -13876.504 -13876.504 -14016.001 -14016.001 269.86672 269.86672 48074.823 48074.823 -224.72889 -224.72889 Loop time of 77.7081 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.586 hours/ns, 12.869 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 | 77.342 | 77.342 | 77.342 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046381 | 0.046381 | 0.046381 | 0.0 | 0.06 Output | 0.00010406 | 0.00010406 | 0.00010406 | 0.0 | 0.00 Modify | 0.27733 | 0.27733 | 0.27733 | 0.0 | 0.36 Other | | 0.0419 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311206.0 ave 311206 max 311206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311206 Ave neighs/atom = 77.801500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.546986383923, Press = -0.047816377802818 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13876.504 -13876.504 -14016.001 -14016.001 269.86672 269.86672 48074.823 48074.823 -224.72889 -224.72889 62000 -13872.903 -13872.903 -14016.166 -14016.166 277.15227 277.15227 48089.034 48089.034 -536.23078 -536.23078 Loop time of 77.7058 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.585 hours/ns, 12.869 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 | 77.34 | 77.34 | 77.34 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046716 | 0.046716 | 0.046716 | 0.0 | 0.06 Output | 0.00010446 | 0.00010446 | 0.00010446 | 0.0 | 0.00 Modify | 0.2772 | 0.2772 | 0.2772 | 0.0 | 0.36 Other | | 0.04186 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311168.0 ave 311168 max 311168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311168 Ave neighs/atom = 77.792000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.531069795302, Press = 0.400957063571111 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13872.903 -13872.903 -14016.166 -14016.166 277.15227 277.15227 48089.034 48089.034 -536.23078 -536.23078 63000 -13876.98 -13876.98 -14017.932 -14017.932 272.68069 272.68069 48064.993 48064.993 -73.117439 -73.117439 Loop time of 77.6783 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.577 hours/ns, 12.874 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.313 | 77.313 | 77.313 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046213 | 0.046213 | 0.046213 | 0.0 | 0.06 Output | 0.00010303 | 0.00010303 | 0.00010303 | 0.0 | 0.00 Modify | 0.27719 | 0.27719 | 0.27719 | 0.0 | 0.36 Other | | 0.04182 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311110.0 ave 311110 max 311110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311110 Ave neighs/atom = 77.777500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.534676608308, Press = 0.459287768006096 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13876.98 -13876.98 -14017.932 -14017.932 272.68069 272.68069 48064.993 48064.993 -73.117439 -73.117439 64000 -13874.03 -13874.03 -14014.67 -14014.67 272.07671 272.07671 48060.705 48060.705 399.93924 399.93924 Loop time of 77.7546 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.599 hours/ns, 12.861 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 | 77.389 | 77.389 | 77.389 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046216 | 0.046216 | 0.046216 | 0.0 | 0.06 Output | 0.00010405 | 0.00010405 | 0.00010405 | 0.0 | 0.00 Modify | 0.27702 | 0.27702 | 0.27702 | 0.0 | 0.36 Other | | 0.04182 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311238.0 ave 311238 max 311238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311238 Ave neighs/atom = 77.809500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.545034135976, Press = 0.33232618558594 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13874.03 -13874.03 -14014.67 -14014.67 272.07671 272.07671 48060.705 48060.705 399.93924 399.93924 65000 -13878.453 -13878.453 -14017.76 -14017.76 269.49779 269.49779 48068.652 48068.652 -159.02085 -159.02085 Loop time of 77.6565 on 1 procs for 1000 steps with 4000 atoms Performance: 1.113 ns/day, 21.571 hours/ns, 12.877 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 | 77.291 | 77.291 | 77.291 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046397 | 0.046397 | 0.046397 | 0.0 | 0.06 Output | 0.00010166 | 0.00010166 | 0.00010166 | 0.0 | 0.00 Modify | 0.27712 | 0.27712 | 0.27712 | 0.0 | 0.36 Other | | 0.04185 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311116.0 ave 311116 max 311116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311116 Ave neighs/atom = 77.779000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.538339514407, Press = 0.263864788051067 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13878.453 -13878.453 -14017.76 -14017.76 269.49779 269.49779 48068.652 48068.652 -159.02085 -159.02085 66000 -13870.485 -13870.485 -14012.867 -14012.867 275.44885 275.44885 48056.514 48056.514 728.55542 728.55542 Loop time of 77.7122 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.587 hours/ns, 12.868 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.346 | 77.346 | 77.346 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046514 | 0.046514 | 0.046514 | 0.0 | 0.06 Output | 0.00010212 | 0.00010212 | 0.00010212 | 0.0 | 0.00 Modify | 0.27732 | 0.27732 | 0.27732 | 0.0 | 0.36 Other | | 0.0419 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311168.0 ave 311168 max 311168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311168 Ave neighs/atom = 77.792000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.561534004868, Press = 0.573806302696305 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13870.485 -13870.485 -14012.867 -14012.867 275.44885 275.44885 48056.514 48056.514 728.55542 728.55542 67000 -13878.159 -13878.159 -14018.819 -14018.819 272.1157 272.1157 48016.619 48016.619 1261.4799 1261.4799 Loop time of 77.6864 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.580 hours/ns, 12.872 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 | 77.321 | 77.321 | 77.321 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046429 | 0.046429 | 0.046429 | 0.0 | 0.06 Output | 0.00010189 | 0.00010189 | 0.00010189 | 0.0 | 0.00 Modify | 0.27699 | 0.27699 | 0.27699 | 0.0 | 0.36 Other | | 0.04189 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311166.0 ave 311166 max 311166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311166 Ave neighs/atom = 77.791500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.563176075374, Press = 0.39476628303194 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13878.159 -13878.159 -14018.819 -14018.819 272.1157 272.1157 48016.619 48016.619 1261.4799 1261.4799 68000 -13873.049 -13873.049 -14014.122 -14014.122 272.91466 272.91466 48062.341 48062.341 386.17035 386.17035 Loop time of 77.6835 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.579 hours/ns, 12.873 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.318 | 77.318 | 77.318 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046245 | 0.046245 | 0.046245 | 0.0 | 0.06 Output | 0.00010394 | 0.00010394 | 0.00010394 | 0.0 | 0.00 Modify | 0.27705 | 0.27705 | 0.27705 | 0.0 | 0.36 Other | | 0.04183 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311234.0 ave 311234 max 311234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311234 Ave neighs/atom = 77.808500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.569584966822, Press = -0.365779111988616 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13873.049 -13873.049 -14014.122 -14014.122 272.91466 272.91466 48062.341 48062.341 386.17035 386.17035 69000 -13877.427 -13877.427 -14016.64 -14016.64 269.31797 269.31797 48115.43 48115.43 -1405.382 -1405.382 Loop time of 77.7201 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.589 hours/ns, 12.867 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 | 77.354 | 77.354 | 77.354 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046436 | 0.046436 | 0.046436 | 0.0 | 0.06 Output | 0.00010481 | 0.00010481 | 0.00010481 | 0.0 | 0.00 Modify | 0.27732 | 0.27732 | 0.27732 | 0.0 | 0.36 Other | | 0.0419 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311074.0 ave 311074 max 311074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311074 Ave neighs/atom = 77.768500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.547900707176, Press = 0.168866377086888 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13877.427 -13877.427 -14016.64 -14016.64 269.31797 269.31797 48115.43 48115.43 -1405.382 -1405.382 70000 -13873.997 -13873.997 -14013.944 -14013.944 270.73656 270.73656 48086.195 48086.195 -323.35439 -323.35439 Loop time of 77.744 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.596 hours/ns, 12.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.378 | 77.378 | 77.378 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046498 | 0.046498 | 0.046498 | 0.0 | 0.06 Output | 0.0001039 | 0.0001039 | 0.0001039 | 0.0 | 0.00 Modify | 0.27761 | 0.27761 | 0.27761 | 0.0 | 0.36 Other | | 0.04207 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311090.0 ave 311090 max 311090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311090 Ave neighs/atom = 77.772500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.528153939706, Press = 0.892996362628712 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13873.997 -13873.997 -14013.944 -14013.944 270.73656 270.73656 48086.195 48086.195 -323.35439 -323.35439 71000 -13877.717 -13877.717 -14018.207 -14018.207 271.78741 271.78741 48009.32 48009.32 1590.7435 1590.7435 Loop time of 77.6279 on 1 procs for 1000 steps with 4000 atoms Performance: 1.113 ns/day, 21.563 hours/ns, 12.882 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 | 77.262 | 77.262 | 77.262 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046513 | 0.046513 | 0.046513 | 0.0 | 0.06 Output | 0.00010393 | 0.00010393 | 0.00010393 | 0.0 | 0.00 Modify | 0.2773 | 0.2773 | 0.2773 | 0.0 | 0.36 Other | | 0.04192 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311070.0 ave 311070 max 311070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311070 Ave neighs/atom = 77.767500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.491529452895, Press = 0.580049188481946 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13877.717 -13877.717 -14018.207 -14018.207 271.78741 271.78741 48009.32 48009.32 1590.7435 1590.7435 72000 -13878.095 -13878.095 -14017.981 -14017.981 270.61749 270.61749 48022.904 48022.904 1162.0243 1162.0243 Loop time of 77.7036 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.584 hours/ns, 12.869 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 | 77.338 | 77.338 | 77.338 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046399 | 0.046399 | 0.046399 | 0.0 | 0.06 Output | 0.00010439 | 0.00010439 | 0.00010439 | 0.0 | 0.00 Modify | 0.27735 | 0.27735 | 0.27735 | 0.0 | 0.36 Other | | 0.04193 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311236.0 ave 311236 max 311236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311236 Ave neighs/atom = 77.809000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.484117124182, Press = -0.339334223051009 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13878.095 -13878.095 -14017.981 -14017.981 270.61749 270.61749 48022.904 48022.904 1162.0243 1162.0243 73000 -13873.514 -13873.514 -14016.874 -14016.874 277.33915 277.33915 48109.99 48109.99 -1176.8477 -1176.8477 Loop time of 77.6373 on 1 procs for 1000 steps with 4000 atoms Performance: 1.113 ns/day, 21.566 hours/ns, 12.880 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 | 77.271 | 77.271 | 77.271 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046411 | 0.046411 | 0.046411 | 0.0 | 0.06 Output | 0.00010128 | 0.00010128 | 0.00010128 | 0.0 | 0.00 Modify | 0.27736 | 0.27736 | 0.27736 | 0.0 | 0.36 Other | | 0.042 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311174.0 ave 311174 max 311174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311174 Ave neighs/atom = 77.793500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.489775920078, Press = -0.242396288856656 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13873.514 -13873.514 -14016.874 -14016.874 277.33915 277.33915 48109.99 48109.99 -1176.8477 -1176.8477 74000 -13875.487 -13875.487 -14017.439 -14017.439 274.61586 274.61586 48102.12 48102.12 -1056.7228 -1056.7228 Loop time of 77.6777 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.577 hours/ns, 12.874 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.312 | 77.312 | 77.312 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046643 | 0.046643 | 0.046643 | 0.0 | 0.06 Output | 0.00010326 | 0.00010326 | 0.00010326 | 0.0 | 0.00 Modify | 0.27738 | 0.27738 | 0.27738 | 0.0 | 0.36 Other | | 0.04188 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311120.0 ave 311120 max 311120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311120 Ave neighs/atom = 77.780000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.494106150463, Press = 0.456079570209562 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13875.487 -13875.487 -14017.439 -14017.439 274.61586 274.61586 48102.12 48102.12 -1056.7228 -1056.7228 75000 -13880.743 -13880.743 -14017.901 -14017.901 265.33973 265.33973 48052.736 48052.736 349.89003 349.89003 Loop time of 77.6823 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.578 hours/ns, 12.873 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.317 | 77.317 | 77.317 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04624 | 0.04624 | 0.04624 | 0.0 | 0.06 Output | 0.0001034 | 0.0001034 | 0.0001034 | 0.0 | 0.00 Modify | 0.27728 | 0.27728 | 0.27728 | 0.0 | 0.36 Other | | 0.04196 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311052.0 ave 311052 max 311052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311052 Ave neighs/atom = 77.763000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.494963485413, Press = 0.56090342225168 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13880.743 -13880.743 -14017.901 -14017.901 265.33973 265.33973 48052.736 48052.736 349.89003 349.89003 76000 -13874.876 -13874.876 -14015.274 -14015.274 271.61041 271.61041 48051.515 48051.515 743.79307 743.79307 Loop time of 77.7136 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.587 hours/ns, 12.868 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.348 | 77.348 | 77.348 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046441 | 0.046441 | 0.046441 | 0.0 | 0.06 Output | 0.00010067 | 0.00010067 | 0.00010067 | 0.0 | 0.00 Modify | 0.2775 | 0.2775 | 0.2775 | 0.0 | 0.36 Other | | 0.04203 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311238.0 ave 311238 max 311238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311238 Ave neighs/atom = 77.809500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.474946739952, Press = 0.313176007125143 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13874.876 -13874.876 -14015.274 -14015.274 271.61041 271.61041 48051.515 48051.515 743.79307 743.79307 77000 -13874.503 -13874.503 -14015.573 -14015.573 272.90903 272.90903 48075.053 48075.053 -99.66767 -99.66767 Loop time of 77.713 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.587 hours/ns, 12.868 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.347 | 77.347 | 77.347 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046468 | 0.046468 | 0.046468 | 0.0 | 0.06 Output | 0.00010346 | 0.00010346 | 0.00010346 | 0.0 | 0.00 Modify | 0.27767 | 0.27767 | 0.27767 | 0.0 | 0.36 Other | | 0.04193 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311198.0 ave 311198 max 311198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311198 Ave neighs/atom = 77.799500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.451156776324, Press = 0.206715099642119 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13874.503 -13874.503 -14015.573 -14015.573 272.90903 272.90903 48075.053 48075.053 -99.66767 -99.66767 78000 -13876.474 -13876.474 -14018.178 -14018.178 274.13587 274.13587 48083.958 48083.958 -529.65365 -529.65365 Loop time of 77.7391 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.594 hours/ns, 12.864 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 | 77.373 | 77.373 | 77.373 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046285 | 0.046285 | 0.046285 | 0.0 | 0.06 Output | 0.00010341 | 0.00010341 | 0.00010341 | 0.0 | 0.00 Modify | 0.27762 | 0.27762 | 0.27762 | 0.0 | 0.36 Other | | 0.04192 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311098.0 ave 311098 max 311098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311098 Ave neighs/atom = 77.774500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.463216580598, Press = 0.0776585092704186 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13876.474 -13876.474 -14018.178 -14018.178 274.13587 274.13587 48083.958 48083.958 -529.65365 -529.65365 79000 -13868.289 -13868.289 -14013.332 -14013.332 280.5961 280.5961 48117.167 48117.167 -885.83559 -885.83559 Loop time of 77.8521 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.626 hours/ns, 12.845 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 | 77.486 | 77.486 | 77.486 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046442 | 0.046442 | 0.046442 | 0.0 | 0.06 Output | 0.00010355 | 0.00010355 | 0.00010355 | 0.0 | 0.00 Modify | 0.27753 | 0.27753 | 0.27753 | 0.0 | 0.36 Other | | 0.04203 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311186.0 ave 311186 max 311186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311186 Ave neighs/atom = 77.796500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.475556669753, Press = 0.605579629110477 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13868.289 -13868.289 -14013.332 -14013.332 280.5961 280.5961 48117.167 48117.167 -885.83559 -885.83559 80000 -13879.205 -13879.205 -14018.735 -14018.735 269.93137 269.93137 48003.113 48003.113 1660.1958 1660.1958 Loop time of 77.8149 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.615 hours/ns, 12.851 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.449 | 77.449 | 77.449 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046364 | 0.046364 | 0.046364 | 0.0 | 0.06 Output | 0.00010434 | 0.00010434 | 0.00010434 | 0.0 | 0.00 Modify | 0.27763 | 0.27763 | 0.27763 | 0.0 | 0.36 Other | | 0.04197 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311250.0 ave 311250 max 311250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311250 Ave neighs/atom = 77.812500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.484983580989, Press = 0.640307373541709 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13879.205 -13879.205 -14018.735 -14018.735 269.93137 269.93137 48003.113 48003.113 1660.1958 1660.1958 81000 -13874.385 -13874.385 -14017.94 -14017.94 277.71835 277.71835 48031.932 48031.932 1039.7841 1039.7841 Loop time of 77.6272 on 1 procs for 1000 steps with 4000 atoms Performance: 1.113 ns/day, 21.563 hours/ns, 12.882 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 | 77.261 | 77.261 | 77.261 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04638 | 0.04638 | 0.04638 | 0.0 | 0.06 Output | 0.0001031 | 0.0001031 | 0.0001031 | 0.0 | 0.00 Modify | 0.2776 | 0.2776 | 0.2776 | 0.0 | 0.36 Other | | 0.04202 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311224.0 ave 311224 max 311224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311224 Ave neighs/atom = 77.806000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.469262834749, Press = -0.232944707830403 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13874.385 -13874.385 -14017.94 -14017.94 277.71835 277.71835 48031.932 48031.932 1039.7841 1039.7841 82000 -13876.68 -13876.68 -14018.068 -14018.068 273.52588 273.52588 48091.339 48091.339 -749.76525 -749.76525 Loop time of 77.6917 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.581 hours/ns, 12.871 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 | 77.326 | 77.326 | 77.326 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046401 | 0.046401 | 0.046401 | 0.0 | 0.06 Output | 0.00010233 | 0.00010233 | 0.00010233 | 0.0 | 0.00 Modify | 0.27755 | 0.27755 | 0.27755 | 0.0 | 0.36 Other | | 0.042 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311286.0 ave 311286 max 311286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311286 Ave neighs/atom = 77.821500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.464635675149, Press = -0.151439606086544 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13876.68 -13876.68 -14018.068 -14018.068 273.52588 273.52588 48091.339 48091.339 -749.76525 -749.76525 83000 -13876.258 -13876.258 -14015.821 -14015.821 269.99517 269.99517 48073.894 48073.894 -127.39565 -127.39565 Loop time of 77.7403 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.595 hours/ns, 12.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.374 | 77.374 | 77.374 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046594 | 0.046594 | 0.046594 | 0.0 | 0.06 Output | 9.9882e-05 | 9.9882e-05 | 9.9882e-05 | 0.0 | 0.00 Modify | 0.27769 | 0.27769 | 0.27769 | 0.0 | 0.36 Other | | 0.04206 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311214.0 ave 311214 max 311214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311214 Ave neighs/atom = 77.803500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.434361559581, Press = 0.251546290511344 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13876.258 -13876.258 -14015.821 -14015.821 269.99517 269.99517 48073.894 48073.894 -127.39565 -127.39565 84000 -13878.502 -13878.502 -14018.466 -14018.466 270.76875 270.76875 48070.457 48070.457 -268.03428 -268.03428 Loop time of 77.7758 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.604 hours/ns, 12.857 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 | 77.409 | 77.409 | 77.409 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046288 | 0.046288 | 0.046288 | 0.0 | 0.06 Output | 0.00010288 | 0.00010288 | 0.00010288 | 0.0 | 0.00 Modify | 0.27805 | 0.27805 | 0.27805 | 0.0 | 0.36 Other | | 0.04214 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311202.0 ave 311202 max 311202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311202 Ave neighs/atom = 77.800500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.427780611963, Press = 0.299024711257014 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13878.502 -13878.502 -14018.466 -14018.466 270.76875 270.76875 48070.457 48070.457 -268.03428 -268.03428 85000 -13875.13 -13875.13 -14016.301 -14016.301 273.10427 273.10427 48060.708 48060.708 257.80189 257.80189 Loop time of 77.7108 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.586 hours/ns, 12.868 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.344 | 77.344 | 77.344 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046537 | 0.046537 | 0.046537 | 0.0 | 0.06 Output | 0.00010298 | 0.00010298 | 0.00010298 | 0.0 | 0.00 Modify | 0.27794 | 0.27794 | 0.27794 | 0.0 | 0.36 Other | | 0.04205 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311188.0 ave 311188 max 311188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311188 Ave neighs/atom = 77.797000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.407174917405, Press = 0.297282374167074 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13875.13 -13875.13 -14016.301 -14016.301 273.10427 273.10427 48060.708 48060.708 257.80189 257.80189 86000 -13873.524 -13873.524 -14016.949 -14016.949 277.46433 277.46433 48060.21 48060.21 263.37301 263.37301 Loop time of 77.7176 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.588 hours/ns, 12.867 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 | 77.352 | 77.352 | 77.352 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046238 | 0.046238 | 0.046238 | 0.0 | 0.06 Output | 9.3935e-05 | 9.3935e-05 | 9.3935e-05 | 0.0 | 0.00 Modify | 0.27739 | 0.27739 | 0.27739 | 0.0 | 0.36 Other | | 0.04194 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311250.0 ave 311250 max 311250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311250 Ave neighs/atom = 77.812500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.404496684171, Press = 0.0049529853869842 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13873.524 -13873.524 -14016.949 -14016.949 277.46433 277.46433 48060.21 48060.21 263.37301 263.37301 87000 -13876.26 -13876.26 -14016.229 -14016.229 270.77877 270.77877 48081.901 48081.901 -367.89327 -367.89327 Loop time of 77.6275 on 1 procs for 1000 steps with 4000 atoms Performance: 1.113 ns/day, 21.563 hours/ns, 12.882 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 | 77.262 | 77.262 | 77.262 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046341 | 0.046341 | 0.046341 | 0.0 | 0.06 Output | 0.00010172 | 0.00010172 | 0.00010172 | 0.0 | 0.00 Modify | 0.27713 | 0.27713 | 0.27713 | 0.0 | 0.36 Other | | 0.0419 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311212.0 ave 311212 max 311212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311212 Ave neighs/atom = 77.803000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.407438747546, Press = -0.0616734048610004 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13876.26 -13876.26 -14016.229 -14016.229 270.77877 270.77877 48081.901 48081.901 -367.89327 -367.89327 88000 -13879.271 -13879.271 -14018.385 -14018.385 269.1252 269.1252 48084.551 48084.551 -673.87049 -673.87049 Loop time of 77.6348 on 1 procs for 1000 steps with 4000 atoms Performance: 1.113 ns/day, 21.565 hours/ns, 12.881 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 | 77.269 | 77.269 | 77.269 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046348 | 0.046348 | 0.046348 | 0.0 | 0.06 Output | 0.00010299 | 0.00010299 | 0.00010299 | 0.0 | 0.00 Modify | 0.27741 | 0.27741 | 0.27741 | 0.0 | 0.36 Other | | 0.04193 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311074.0 ave 311074 max 311074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311074 Ave neighs/atom = 77.768500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.404959366574, Press = 0.370537067764638 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13879.271 -13879.271 -14018.385 -14018.385 269.1252 269.1252 48084.551 48084.551 -673.87049 -673.87049 89000 -13872.575 -13872.575 -14015.171 -14015.171 275.86069 275.86069 48040.736 48040.736 930.21229 930.21229 Loop time of 77.8214 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.617 hours/ns, 12.850 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 | 77.455 | 77.455 | 77.455 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046705 | 0.046705 | 0.046705 | 0.0 | 0.06 Output | 0.00010356 | 0.00010356 | 0.00010356 | 0.0 | 0.00 Modify | 0.27729 | 0.27729 | 0.27729 | 0.0 | 0.36 Other | | 0.04195 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311188.0 ave 311188 max 311188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311188 Ave neighs/atom = 77.797000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.405121624158, Press = 0.605278642065824 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13872.575 -13872.575 -14015.171 -14015.171 275.86069 275.86069 48040.736 48040.736 930.21229 930.21229 90000 -13877.637 -13877.637 -14020.205 -14020.205 275.80789 275.80789 48004.367 48004.367 1487.8864 1487.8864 Loop time of 77.7262 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.591 hours/ns, 12.866 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 | 77.36 | 77.36 | 77.36 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046332 | 0.046332 | 0.046332 | 0.0 | 0.06 Output | 0.00010339 | 0.00010339 | 0.00010339 | 0.0 | 0.00 Modify | 0.27736 | 0.27736 | 0.27736 | 0.0 | 0.36 Other | | 0.04194 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311176.0 ave 311176 max 311176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311176 Ave neighs/atom = 77.794000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.403925249539, Press = -0.214910771501353 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13877.637 -13877.637 -14020.205 -14020.205 275.80789 275.80789 48004.367 48004.367 1487.8864 1487.8864 91000 -13874.333 -13874.333 -14018.891 -14018.891 279.65723 279.65723 48120.079 48120.079 -1588.5646 -1588.5646 Loop time of 77.8345 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.621 hours/ns, 12.848 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 | 77.469 | 77.469 | 77.469 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046329 | 0.046329 | 0.046329 | 0.0 | 0.06 Output | 0.00010223 | 0.00010223 | 0.00010223 | 0.0 | 0.00 Modify | 0.27734 | 0.27734 | 0.27734 | 0.0 | 0.36 Other | | 0.04197 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311360.0 ave 311360 max 311360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311360 Ave neighs/atom = 77.840000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.400035441484, Press = -0.309040600074409 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13874.333 -13874.333 -14018.891 -14018.891 279.65723 279.65723 48120.079 48120.079 -1588.5646 -1588.5646 92000 -13877.25 -13877.25 -14017.19 -14017.19 270.72278 270.72278 48093.099 48093.099 -814.40528 -814.40528 Loop time of 77.8346 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.621 hours/ns, 12.848 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 | 77.469 | 77.469 | 77.469 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046362 | 0.046362 | 0.046362 | 0.0 | 0.06 Output | 0.00010362 | 0.00010362 | 0.00010362 | 0.0 | 0.00 Modify | 0.27737 | 0.27737 | 0.27737 | 0.0 | 0.36 Other | | 0.04195 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311228.0 ave 311228 max 311228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311228 Ave neighs/atom = 77.807000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.409784147895, Press = 0.237570015184723 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13877.25 -13877.25 -14017.19 -14017.19 270.72278 270.72278 48093.099 48093.099 -814.40528 -814.40528 93000 -13872.279 -13872.279 -14014.143 -14014.143 274.44516 274.44516 48073.499 48073.499 238.58972 238.58972 Loop time of 77.8472 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.624 hours/ns, 12.846 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 | 77.481 | 77.481 | 77.481 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046295 | 0.046295 | 0.046295 | 0.0 | 0.06 Output | 0.00010333 | 0.00010333 | 0.00010333 | 0.0 | 0.00 Modify | 0.27747 | 0.27747 | 0.27747 | 0.0 | 0.36 Other | | 0.04197 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311222.0 ave 311222 max 311222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311222 Ave neighs/atom = 77.805500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.419008017947, Press = 0.302450351505044 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13872.279 -13872.279 -14014.143 -14014.143 274.44516 274.44516 48073.499 48073.499 238.58972 238.58972 94000 -13875.475 -13875.475 -14016.503 -14016.503 272.82855 272.82855 48043.078 48043.078 797.35946 797.35946 Loop time of 77.8328 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.620 hours/ns, 12.848 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 | 77.467 | 77.467 | 77.467 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046381 | 0.046381 | 0.046381 | 0.0 | 0.06 Output | 0.0001022 | 0.0001022 | 0.0001022 | 0.0 | 0.00 Modify | 0.27738 | 0.27738 | 0.27738 | 0.0 | 0.36 Other | | 0.04197 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311208.0 ave 311208 max 311208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311208 Ave neighs/atom = 77.802000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.421603522505, Press = -0.0373230355840853 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13875.475 -13875.475 -14016.503 -14016.503 272.82855 272.82855 48043.078 48043.078 797.35946 797.35946 95000 -13873.385 -13873.385 -14016.681 -14016.681 277.2167 277.2167 48100.051 48100.051 -858.21072 -858.21072 Loop time of 77.6905 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.581 hours/ns, 12.872 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 | 77.325 | 77.325 | 77.325 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046241 | 0.046241 | 0.046241 | 0.0 | 0.06 Output | 0.00010219 | 0.00010219 | 0.00010219 | 0.0 | 0.00 Modify | 0.27745 | 0.27745 | 0.27745 | 0.0 | 0.36 Other | | 0.04194 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311290.0 ave 311290 max 311290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311290 Ave neighs/atom = 77.822500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.440797945365, Press = -0.541796454029246 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13873.385 -13873.385 -14016.681 -14016.681 277.2167 277.2167 48100.051 48100.051 -858.21072 -858.21072 96000 -13874.259 -13874.259 -14016.251 -14016.251 274.69438 274.69438 48152.697 48152.697 -2439.5003 -2439.5003 Loop time of 77.7377 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.594 hours/ns, 12.864 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 | 77.372 | 77.372 | 77.372 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046278 | 0.046278 | 0.046278 | 0.0 | 0.06 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.00 Modify | 0.27733 | 0.27733 | 0.27733 | 0.0 | 0.36 Other | | 0.04197 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311212.0 ave 311212 max 311212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311212 Ave neighs/atom = 77.803000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.434642468071, Press = 0.218678704668331 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13874.259 -13874.259 -14016.251 -14016.251 274.69438 274.69438 48152.697 48152.697 -2439.5003 -2439.5003 97000 -13873.362 -13873.362 -14017.692 -14017.692 279.2158 279.2158 48071.14 48071.14 -144.20123 -144.20123 Loop time of 77.8327 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.620 hours/ns, 12.848 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 | 77.467 | 77.467 | 77.467 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046502 | 0.046502 | 0.046502 | 0.0 | 0.06 Output | 0.00012206 | 0.00012206 | 0.00012206 | 0.0 | 0.00 Modify | 0.27736 | 0.27736 | 0.27736 | 0.0 | 0.36 Other | | 0.04187 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311098.0 ave 311098 max 311098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311098 Ave neighs/atom = 77.774500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.456701278154, Press = 0.481414817868246 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13873.362 -13873.362 -14017.692 -14017.692 279.2158 279.2158 48071.14 48071.14 -144.20123 -144.20123 98000 -13882.755 -13882.755 -14019.004 -14019.004 263.58352 263.58352 48038.244 48038.244 564.03274 564.03274 Loop time of 77.8305 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.620 hours/ns, 12.848 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 | 77.465 | 77.465 | 77.465 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046339 | 0.046339 | 0.046339 | 0.0 | 0.06 Output | 0.00010398 | 0.00010398 | 0.00010398 | 0.0 | 0.00 Modify | 0.27733 | 0.27733 | 0.27733 | 0.0 | 0.36 Other | | 0.04198 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311158.0 ave 311158 max 311158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311158 Ave neighs/atom = 77.789500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.448801294686, Press = 0.249672415310167 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13882.755 -13882.755 -14019.004 -14019.004 263.58352 263.58352 48038.244 48038.244 564.03274 564.03274 99000 -13874.268 -13874.268 -14017.673 -14017.673 277.42601 277.42601 48048.592 48048.592 576.96391 576.96391 Loop time of 77.7505 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.597 hours/ns, 12.862 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 | 77.385 | 77.385 | 77.385 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04638 | 0.04638 | 0.04638 | 0.0 | 0.06 Output | 0.00010089 | 0.00010089 | 0.00010089 | 0.0 | 0.00 Modify | 0.27745 | 0.27745 | 0.27745 | 0.0 | 0.36 Other | | 0.04201 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311280.0 ave 311280 max 311280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311280 Ave neighs/atom = 77.820000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.430616482871, Press = 0.180001900614164 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13874.268 -13874.268 -14017.673 -14017.673 277.42601 277.42601 48048.592 48048.592 576.96391 576.96391 100000 -13875.999 -13875.999 -14017.55 -14017.55 273.84069 273.84069 48052.621 48052.621 321.65403 321.65403 Loop time of 77.6737 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.576 hours/ns, 12.874 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.308 | 77.308 | 77.308 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046287 | 0.046287 | 0.046287 | 0.0 | 0.06 Output | 0.00010691 | 0.00010691 | 0.00010691 | 0.0 | 0.00 Modify | 0.27748 | 0.27748 | 0.27748 | 0.0 | 0.36 Other | | 0.04212 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311238.0 ave 311238 max 311238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311238 Ave neighs/atom = 77.809500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.417638457045, Press = -0.139968399527881 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13875.999 -13875.999 -14017.55 -14017.55 273.84069 273.84069 48052.621 48052.621 321.65403 321.65403 101000 -13876.237 -13876.237 -14018.214 -14018.214 274.66465 274.66465 48143.361 48143.361 -2260.4498 -2260.4498 Loop time of 77.7664 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.602 hours/ns, 12.859 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 | 77.4 | 77.4 | 77.4 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046491 | 0.046491 | 0.046491 | 0.0 | 0.06 Output | 0.0001108 | 0.0001108 | 0.0001108 | 0.0 | 0.00 Modify | 0.27752 | 0.27752 | 0.27752 | 0.0 | 0.36 Other | | 0.04197 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311172.0 ave 311172 max 311172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311172 Ave neighs/atom = 77.793000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.421209162905, Press = -0.169869305671389 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13876.237 -13876.237 -14018.214 -14018.214 274.66465 274.66465 48143.361 48143.361 -2260.4498 -2260.4498 102000 -13881.053 -13881.053 -14020.106 -14020.106 269.00631 269.00631 48089.87 48089.87 -1012.3476 -1012.3476 Loop time of 77.7544 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.598 hours/ns, 12.861 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 | 77.388 | 77.388 | 77.388 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046459 | 0.046459 | 0.046459 | 0.0 | 0.06 Output | 0.00010248 | 0.00010248 | 0.00010248 | 0.0 | 0.00 Modify | 0.27732 | 0.27732 | 0.27732 | 0.0 | 0.36 Other | | 0.04204 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311220.0 ave 311220 max 311220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311220 Ave neighs/atom = 77.805000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.401514770225, Press = 0.739004392472375 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13881.053 -13881.053 -14020.106 -14020.106 269.00631 269.00631 48089.87 48089.87 -1012.3476 -1012.3476 103000 -13875.289 -13875.289 -14017.525 -14017.525 275.16506 275.16506 48039.31 48039.31 762.77439 762.77439 Loop time of 77.6931 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.581 hours/ns, 12.871 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 | 77.327 | 77.327 | 77.327 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04631 | 0.04631 | 0.04631 | 0.0 | 0.06 Output | 0.00010184 | 0.00010184 | 0.00010184 | 0.0 | 0.00 Modify | 0.27755 | 0.27755 | 0.27755 | 0.0 | 0.36 Other | | 0.04207 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311242.0 ave 311242 max 311242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311242 Ave neighs/atom = 77.810500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.391919036894, Press = 0.237511487815607 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13875.289 -13875.289 -14017.525 -14017.525 275.16506 275.16506 48039.31 48039.31 762.77439 762.77439 104000 -13875.896 -13875.896 -14015.774 -14015.774 270.60323 270.60323 48054.723 48054.723 437.71755 437.71755 Loop time of 77.7435 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.595 hours/ns, 12.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.377 | 77.377 | 77.377 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046315 | 0.046315 | 0.046315 | 0.0 | 0.06 Output | 0.00010332 | 0.00010332 | 0.00010332 | 0.0 | 0.00 Modify | 0.27758 | 0.27758 | 0.27758 | 0.0 | 0.36 Other | | 0.04199 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311192.0 ave 311192 max 311192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311192 Ave neighs/atom = 77.798000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.384174106901, Press = 0.0265232575015293 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13875.896 -13875.896 -14015.774 -14015.774 270.60323 270.60323 48054.723 48054.723 437.71755 437.71755 105000 -13872.94 -13872.94 -14017.641 -14017.641 279.93525 279.93525 48080.68 48080.68 -454.97146 -454.97146 Loop time of 77.6823 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.578 hours/ns, 12.873 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.316 | 77.316 | 77.316 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046409 | 0.046409 | 0.046409 | 0.0 | 0.06 Output | 0.00010299 | 0.00010299 | 0.00010299 | 0.0 | 0.00 Modify | 0.27802 | 0.27802 | 0.27802 | 0.0 | 0.36 Other | | 0.04204 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311158.0 ave 311158 max 311158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311158 Ave neighs/atom = 77.789500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.378521867743, Press = 0.133319050578827 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13872.94 -13872.94 -14017.641 -14017.641 279.93525 279.93525 48080.68 48080.68 -454.97146 -454.97146 106000 -13876.808 -13876.808 -14016.507 -14016.507 270.25639 270.25639 48060.671 48060.671 243.77744 243.77744 Loop time of 77.839 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.622 hours/ns, 12.847 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 | 77.473 | 77.473 | 77.473 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046368 | 0.046368 | 0.046368 | 0.0 | 0.06 Output | 0.00010007 | 0.00010007 | 0.00010007 | 0.0 | 0.00 Modify | 0.27738 | 0.27738 | 0.27738 | 0.0 | 0.36 Other | | 0.04199 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311150.0 ave 311150 max 311150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311150 Ave neighs/atom = 77.787500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.391565815601, Press = 0.185117987906683 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13876.808 -13876.808 -14016.507 -14016.507 270.25639 270.25639 48060.671 48060.671 243.77744 243.77744 107000 -13870.664 -13870.664 -14015.276 -14015.276 279.76013 279.76013 48062.793 48062.793 412.51664 412.51664 Loop time of 77.7162 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.588 hours/ns, 12.867 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 | 77.35 | 77.35 | 77.35 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046306 | 0.046306 | 0.046306 | 0.0 | 0.06 Output | 0.00010359 | 0.00010359 | 0.00010359 | 0.0 | 0.00 Modify | 0.27765 | 0.27765 | 0.27765 | 0.0 | 0.36 Other | | 0.04203 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311238.0 ave 311238 max 311238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311238 Ave neighs/atom = 77.809500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.396773002123, Press = 0.258729752353924 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13870.664 -13870.664 -14015.276 -14015.276 279.76013 279.76013 48062.793 48062.793 412.51664 412.51664 108000 -13877.01 -13877.01 -14016.148 -14016.148 269.17278 269.17278 48040.815 48040.815 850.58631 850.58631 Loop time of 77.7895 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.608 hours/ns, 12.855 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 | 77.423 | 77.423 | 77.423 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047124 | 0.047124 | 0.047124 | 0.0 | 0.06 Output | 0.00010378 | 0.00010378 | 0.00010378 | 0.0 | 0.00 Modify | 0.27753 | 0.27753 | 0.27753 | 0.0 | 0.36 Other | | 0.04198 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311166.0 ave 311166 max 311166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311166 Ave neighs/atom = 77.791500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.399409294393, Press = 0.113806044503463 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13877.01 -13877.01 -14016.148 -14016.148 269.17278 269.17278 48040.815 48040.815 850.58631 850.58631 109000 -13873.819 -13873.819 -14016.523 -14016.523 276.07076 276.07076 48065.49 48065.49 120.70807 120.70807 Loop time of 77.8185 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.616 hours/ns, 12.850 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 | 77.452 | 77.452 | 77.452 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046657 | 0.046657 | 0.046657 | 0.0 | 0.06 Output | 0.0001026 | 0.0001026 | 0.0001026 | 0.0 | 0.00 Modify | 0.27758 | 0.27758 | 0.27758 | 0.0 | 0.36 Other | | 0.04196 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311324.0 ave 311324 max 311324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311324 Ave neighs/atom = 77.831000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.402441417921, Press = -0.22060664194171 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13873.819 -13873.819 -14016.523 -14016.523 276.07076 276.07076 48065.49 48065.49 120.70807 120.70807 110000 -13876.65 -13876.65 -14017.565 -14017.565 272.60897 272.60897 48110.008 48110.008 -1164.1465 -1164.1465 Loop time of 77.6766 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.577 hours/ns, 12.874 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.31 | 77.31 | 77.31 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046263 | 0.046263 | 0.046263 | 0.0 | 0.06 Output | 0.0001023 | 0.0001023 | 0.0001023 | 0.0 | 0.00 Modify | 0.27771 | 0.27771 | 0.27771 | 0.0 | 0.36 Other | | 0.04201 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311156.0 ave 311156 max 311156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311156 Ave neighs/atom = 77.789000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.396265637237, Press = -0.196915003385966 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13876.65 -13876.65 -14017.565 -14017.565 272.60897 272.60897 48110.008 48110.008 -1164.1465 -1164.1465 111000 -13873.656 -13873.656 -14017.334 -14017.334 277.9549 277.9549 48118.759 48118.759 -1421.8977 -1421.8977 Loop time of 77.7325 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.592 hours/ns, 12.865 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 | 77.366 | 77.366 | 77.366 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046286 | 0.046286 | 0.046286 | 0.0 | 0.06 Output | 0.00010275 | 0.00010275 | 0.00010275 | 0.0 | 0.00 Modify | 0.27789 | 0.27789 | 0.27789 | 0.0 | 0.36 Other | | 0.04205 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311202.0 ave 311202 max 311202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311202 Ave neighs/atom = 77.800500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.392779634647, Press = 0.39887513412614 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13873.656 -13873.656 -14017.334 -14017.334 277.9549 277.9549 48118.759 48118.759 -1421.8977 -1421.8977 112000 -13877.773 -13877.773 -14018.882 -14018.882 272.98418 272.98418 48037.899 48037.899 749.09898 749.09898 Loop time of 77.6649 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.574 hours/ns, 12.876 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 | 77.299 | 77.299 | 77.299 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046498 | 0.046498 | 0.046498 | 0.0 | 0.06 Output | 0.00011167 | 0.00011167 | 0.00011167 | 0.0 | 0.00 Modify | 0.27769 | 0.27769 | 0.27769 | 0.0 | 0.36 Other | | 0.04201 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311258.0 ave 311258 max 311258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311258 Ave neighs/atom = 77.814500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.387971767548, Press = 0.4140265803039 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13877.773 -13877.773 -14018.882 -14018.882 272.98418 272.98418 48037.899 48037.899 749.09898 749.09898 113000 -13876.741 -13876.741 -14017.152 -14017.152 271.63451 271.63451 48039.971 48039.971 843.48373 843.48373 Loop time of 77.7615 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.600 hours/ns, 12.860 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 | 77.395 | 77.395 | 77.395 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046464 | 0.046464 | 0.046464 | 0.0 | 0.06 Output | 0.00010033 | 0.00010033 | 0.00010033 | 0.0 | 0.00 Modify | 0.27763 | 0.27763 | 0.27763 | 0.0 | 0.36 Other | | 0.04202 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311320.0 ave 311320 max 311320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311320 Ave neighs/atom = 77.830000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.390003364805, Press = -0.0938127045246648 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13876.741 -13876.741 -14017.152 -14017.152 271.63451 271.63451 48039.971 48039.971 843.48373 843.48373 114000 -13873.277 -13873.277 -14014.411 -14014.411 273.03275 273.03275 48110.173 48110.173 -989.40528 -989.40528 Loop time of 77.8287 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.619 hours/ns, 12.849 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 | 77.463 | 77.463 | 77.463 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046433 | 0.046433 | 0.046433 | 0.0 | 0.06 Output | 0.00010151 | 0.00010151 | 0.00010151 | 0.0 | 0.00 Modify | 0.27744 | 0.27744 | 0.27744 | 0.0 | 0.36 Other | | 0.04198 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311302.0 ave 311302 max 311302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311302 Ave neighs/atom = 77.825500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.387810592505, Press = -0.454741639003464 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13873.277 -13873.277 -14014.411 -14014.411 273.03275 273.03275 48110.173 48110.173 -989.40528 -989.40528 115000 -13883.648 -13883.648 -14019.925 -14019.925 263.63638 263.63638 48123.249 48123.249 -2069.4837 -2069.4837 Loop time of 77.6759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.577 hours/ns, 12.874 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.31 | 77.31 | 77.31 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04627 | 0.04627 | 0.04627 | 0.0 | 0.06 Output | 0.00010458 | 0.00010458 | 0.00010458 | 0.0 | 0.00 Modify | 0.27743 | 0.27743 | 0.27743 | 0.0 | 0.36 Other | | 0.04197 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311118.0 ave 311118 max 311118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311118 Ave neighs/atom = 77.779500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.372960291419, Press = 0.191458960396625 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13883.648 -13883.648 -14019.925 -14019.925 263.63638 263.63638 48123.249 48123.249 -2069.4837 -2069.4837 116000 -13875.228 -13875.228 -14015.46 -14015.46 271.28844 271.28844 48078.804 48078.804 -219.27228 -219.27228 Loop time of 77.7527 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.598 hours/ns, 12.861 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 | 77.386 | 77.386 | 77.386 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046887 | 0.046887 | 0.046887 | 0.0 | 0.06 Output | 0.00011018 | 0.00011018 | 0.00011018 | 0.0 | 0.00 Modify | 0.27783 | 0.27783 | 0.27783 | 0.0 | 0.36 Other | | 0.04206 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311132.0 ave 311132 max 311132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311132 Ave neighs/atom = 77.783000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.363197917512, Press = 0.404077881388541 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13875.228 -13875.228 -14015.46 -14015.46 271.28844 271.28844 48078.804 48078.804 -219.27228 -219.27228 117000 -13875.681 -13875.681 -14018.409 -14018.409 276.11641 276.11641 48037.049 48037.049 767.66848 767.66848 Loop time of 77.7524 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.598 hours/ns, 12.861 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 | 77.386 | 77.386 | 77.386 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046619 | 0.046619 | 0.046619 | 0.0 | 0.06 Output | 0.00010153 | 0.00010153 | 0.00010153 | 0.0 | 0.00 Modify | 0.27756 | 0.27756 | 0.27756 | 0.0 | 0.36 Other | | 0.04203 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311106.0 ave 311106 max 311106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311106 Ave neighs/atom = 77.776500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.357719682905, Press = 0.306700559202078 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -13875.681 -13875.681 -14018.409 -14018.409 276.11641 276.11641 48037.049 48037.049 767.66848 767.66848 118000 -13875.539 -13875.539 -14019.05 -14019.05 277.63125 277.63125 48039.084 48039.084 691.4016 691.4016 Loop time of 77.7759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.604 hours/ns, 12.857 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 | 77.41 | 77.41 | 77.41 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046357 | 0.046357 | 0.046357 | 0.0 | 0.06 Output | 0.00010656 | 0.00010656 | 0.00010656 | 0.0 | 0.00 Modify | 0.27762 | 0.27762 | 0.27762 | 0.0 | 0.36 Other | | 0.04203 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311256.0 ave 311256 max 311256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311256 Ave neighs/atom = 77.814000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.363918587435, Press = -0.012620000181825 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -13875.539 -13875.539 -14019.05 -14019.05 277.63125 277.63125 48039.084 48039.084 691.4016 691.4016 119000 -13872.806 -13872.806 -14016.3 -14016.3 277.59955 277.59955 48101.231 48101.231 -974.92382 -974.92382 Loop time of 77.6913 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.581 hours/ns, 12.871 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 | 77.325 | 77.325 | 77.325 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046364 | 0.046364 | 0.046364 | 0.0 | 0.06 Output | 0.00010373 | 0.00010373 | 0.00010373 | 0.0 | 0.00 Modify | 0.27755 | 0.27755 | 0.27755 | 0.0 | 0.36 Other | | 0.04201 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311380.0 ave 311380 max 311380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311380 Ave neighs/atom = 77.845000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.360924526311, Press = -0.0476342217278574 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -13872.806 -13872.806 -14016.3 -14016.3 277.59955 277.59955 48101.231 48101.231 -974.92382 -974.92382 120000 -13876.632 -13876.632 -14018.138 -14018.138 273.75382 273.75382 48079.809 48079.809 -452.00178 -452.00178 Loop time of 77.885 on 1 procs for 1000 steps with 4000 atoms Performance: 1.109 ns/day, 21.635 hours/ns, 12.839 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 | 77.518 | 77.518 | 77.518 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046801 | 0.046801 | 0.046801 | 0.0 | 0.06 Output | 0.00010939 | 0.00010939 | 0.00010939 | 0.0 | 0.00 Modify | 0.27799 | 0.27799 | 0.27799 | 0.0 | 0.36 Other | | 0.04215 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311034.0 ave 311034 max 311034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311034 Ave neighs/atom = 77.758500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.37569701131, Press = 0.236520571084789 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -13876.632 -13876.632 -14018.138 -14018.138 273.75382 273.75382 48079.809 48079.809 -452.00178 -452.00178 121000 -13873.914 -13873.914 -14019.135 -14019.135 280.94049 280.94049 48050.597 48050.597 336.51316 336.51316 Loop time of 77.791 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.609 hours/ns, 12.855 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 | 77.424 | 77.424 | 77.424 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046557 | 0.046557 | 0.046557 | 0.0 | 0.06 Output | 0.00010285 | 0.00010285 | 0.00010285 | 0.0 | 0.00 Modify | 0.27805 | 0.27805 | 0.27805 | 0.0 | 0.36 Other | | 0.04207 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311230.0 ave 311230 max 311230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311230 Ave neighs/atom = 77.807500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.374565820432, Press = 0.206970881799804 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -13873.914 -13873.914 -14019.135 -14019.135 280.94049 280.94049 48050.597 48050.597 336.51316 336.51316 122000 -13875.917 -13875.917 -14018.239 -14018.239 275.33029 275.33029 48043.718 48043.718 577.05847 577.05847 Loop time of 77.7897 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.608 hours/ns, 12.855 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 | 77.423 | 77.423 | 77.423 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046498 | 0.046498 | 0.046498 | 0.0 | 0.06 Output | 0.00010305 | 0.00010305 | 0.00010305 | 0.0 | 0.00 Modify | 0.27782 | 0.27782 | 0.27782 | 0.0 | 0.36 Other | | 0.0421 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311232.0 ave 311232 max 311232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311232 Ave neighs/atom = 77.808000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.386516282775, Press = -0.106418263650907 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -13875.917 -13875.917 -14018.239 -14018.239 275.33029 275.33029 48043.718 48043.718 577.05847 577.05847 123000 -13873.008 -13873.008 -14016.164 -14016.164 276.94537 276.94537 48157.275 48157.275 -2530.3292 -2530.3292 Loop time of 77.7663 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.602 hours/ns, 12.859 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 | 77.399 | 77.399 | 77.399 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046459 | 0.046459 | 0.046459 | 0.0 | 0.06 Output | 0.00010175 | 0.00010175 | 0.00010175 | 0.0 | 0.00 Modify | 0.27812 | 0.27812 | 0.27812 | 0.0 | 0.36 Other | | 0.04216 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311210.0 ave 311210 max 311210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311210 Ave neighs/atom = 77.802500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.384838306044, Press = -0.288332333094621 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -13873.008 -13873.008 -14016.164 -14016.164 276.94537 276.94537 48157.275 48157.275 -2530.3292 -2530.3292 124000 -13877.68 -13877.68 -14018.227 -14018.227 271.89748 271.89748 48125.68 48125.68 -1836.4073 -1836.4073 Loop time of 77.7539 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.598 hours/ns, 12.861 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 | 77.387 | 77.387 | 77.387 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046326 | 0.046326 | 0.046326 | 0.0 | 0.06 Output | 0.00010508 | 0.00010508 | 0.00010508 | 0.0 | 0.00 Modify | 0.278 | 0.278 | 0.278 | 0.0 | 0.36 Other | | 0.04199 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311090.0 ave 311090 max 311090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311090 Ave neighs/atom = 77.772500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.392276416617, Press = 0.546913740473232 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -13877.68 -13877.68 -14018.227 -14018.227 271.89748 271.89748 48125.68 48125.68 -1836.4073 -1836.4073 125000 -13873.306 -13873.306 -14016.81 -14016.81 277.61808 277.61808 48052.981 48052.981 536.62155 536.62155 Loop time of 77.78 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.606 hours/ns, 12.857 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 | 77.413 | 77.413 | 77.413 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046391 | 0.046391 | 0.046391 | 0.0 | 0.06 Output | 0.00010363 | 0.00010363 | 0.00010363 | 0.0 | 0.00 Modify | 0.2783 | 0.2783 | 0.2783 | 0.0 | 0.36 Other | | 0.04206 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311074.0 ave 311074 max 311074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311074 Ave neighs/atom = 77.768500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.396794063044, Press = 0.49045188242355 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -13873.306 -13873.306 -14016.81 -14016.81 277.61808 277.61808 48052.981 48052.981 536.62155 536.62155 126000 -13875.932 -13875.932 -14019.08 -14019.08 276.92918 276.92918 48020.669 48020.669 1161.7962 1161.7962 Loop time of 77.7826 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.606 hours/ns, 12.856 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 | 77.416 | 77.416 | 77.416 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046579 | 0.046579 | 0.046579 | 0.0 | 0.06 Output | 0.00010298 | 0.00010298 | 0.00010298 | 0.0 | 0.00 Modify | 0.27822 | 0.27822 | 0.27822 | 0.0 | 0.36 Other | | 0.04215 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311214.0 ave 311214 max 311214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311214 Ave neighs/atom = 77.803500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.396571847427, Press = 0.040499051876759 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -13875.932 -13875.932 -14019.08 -14019.08 276.92918 276.92918 48020.669 48020.669 1161.7962 1161.7962 127000 -13875.635 -13875.635 -14015.406 -14015.406 270.39734 270.39734 48073.893 48073.893 88.377758 88.377758 Loop time of 77.7381 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.594 hours/ns, 12.864 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 | 77.371 | 77.371 | 77.371 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04646 | 0.04646 | 0.04646 | 0.0 | 0.06 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.27798 | 0.27798 | 0.27798 | 0.0 | 0.36 Other | | 0.04215 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311164.0 ave 311164 max 311164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311164 Ave neighs/atom = 77.791000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.396286666201, Press = -0.198629094300009 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -13875.635 -13875.635 -14015.406 -14015.406 270.39734 270.39734 48073.893 48073.893 88.377758 88.377758 128000 -13873.825 -13873.825 -14015.691 -14015.691 274.45033 274.45033 48106.854 48106.854 -1048.7914 -1048.7914 Loop time of 77.9109 on 1 procs for 1000 steps with 4000 atoms Performance: 1.109 ns/day, 21.642 hours/ns, 12.835 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 | 77.544 | 77.544 | 77.544 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046668 | 0.046668 | 0.046668 | 0.0 | 0.06 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.27797 | 0.27797 | 0.27797 | 0.0 | 0.36 Other | | 0.04209 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311194.0 ave 311194 max 311194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311194 Ave neighs/atom = 77.798500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.401558320586, Press = 0.0786446569362305 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -13873.825 -13873.825 -14015.691 -14015.691 274.45033 274.45033 48106.854 48106.854 -1048.7914 -1048.7914 129000 -13878.853 -13878.853 -14017.182 -14017.182 267.60819 267.60819 48065.968 48065.968 46.887538 46.887538 Loop time of 77.7461 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.596 hours/ns, 12.862 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 | 77.38 | 77.38 | 77.38 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046484 | 0.046484 | 0.046484 | 0.0 | 0.06 Output | 0.00010078 | 0.00010078 | 0.00010078 | 0.0 | 0.00 Modify | 0.27786 | 0.27786 | 0.27786 | 0.0 | 0.36 Other | | 0.04198 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311058.0 ave 311058 max 311058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311058 Ave neighs/atom = 77.764500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.40727820543, Press = 0.232998546657295 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -13878.853 -13878.853 -14017.182 -14017.182 267.60819 267.60819 48065.968 48065.968 46.887538 46.887538 130000 -13874.133 -13874.133 -14016.833 -14016.833 276.06294 276.06294 48060.99 48060.99 268.17156 268.17156 Loop time of 77.7941 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.609 hours/ns, 12.854 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 | 77.428 | 77.428 | 77.428 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046543 | 0.046543 | 0.046543 | 0.0 | 0.06 Output | 0.00010325 | 0.00010325 | 0.00010325 | 0.0 | 0.00 Modify | 0.27781 | 0.27781 | 0.27781 | 0.0 | 0.36 Other | | 0.0421 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311366.0 ave 311366 max 311366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311366 Ave neighs/atom = 77.841500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.404977362752, Press = 0.107903446020263 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -13874.133 -13874.133 -14016.833 -14016.833 276.06294 276.06294 48060.99 48060.99 268.17156 268.17156 131000 -13882.588 -13882.588 -14021.557 -14021.557 268.84528 268.84528 48055.389 48055.389 -149.04295 -149.04295 Loop time of 77.8068 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.613 hours/ns, 12.852 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 | 77.44 | 77.44 | 77.44 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046447 | 0.046447 | 0.046447 | 0.0 | 0.06 Output | 0.00010383 | 0.00010383 | 0.00010383 | 0.0 | 0.00 Modify | 0.27779 | 0.27779 | 0.27779 | 0.0 | 0.36 Other | | 0.04194 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311230.0 ave 311230 max 311230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311230 Ave neighs/atom = 77.807500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.399487450769, Press = -0.0133369011782895 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -13882.588 -13882.588 -14021.557 -14021.557 268.84528 268.84528 48055.389 48055.389 -149.04295 -149.04295 132000 -13873.505 -13873.505 -14016.375 -14016.375 276.39094 276.39094 48091.349 48091.349 -538.09455 -538.09455 Loop time of 77.7471 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.596 hours/ns, 12.862 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 | 77.381 | 77.381 | 77.381 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046411 | 0.046411 | 0.046411 | 0.0 | 0.06 Output | 0.00010513 | 0.00010513 | 0.00010513 | 0.0 | 0.00 Modify | 0.27793 | 0.27793 | 0.27793 | 0.0 | 0.36 Other | | 0.04213 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311316.0 ave 311316 max 311316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311316 Ave neighs/atom = 77.829000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.384739082491, Press = 0.022211931732185 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -13873.505 -13873.505 -14016.375 -14016.375 276.39094 276.39094 48091.349 48091.349 -538.09455 -538.09455 133000 -13876.644 -13876.644 -14017.764 -14017.764 273.00609 273.00609 48099.702 48099.702 -978.44248 -978.44248 Loop time of 77.6945 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.582 hours/ns, 12.871 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 | 77.328 | 77.328 | 77.328 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046538 | 0.046538 | 0.046538 | 0.0 | 0.06 Output | 8.8755e-05 | 8.8755e-05 | 8.8755e-05 | 0.0 | 0.00 Modify | 0.27779 | 0.27779 | 0.27779 | 0.0 | 0.36 Other | | 0.04217 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311138.0 ave 311138 max 311138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311138 Ave neighs/atom = 77.784500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.380893229506, Press = 0.356042007413164 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -13876.644 -13876.644 -14017.764 -14017.764 273.00609 273.00609 48099.702 48099.702 -978.44248 -978.44248 134000 -13872.398 -13872.398 -14014.189 -14014.189 274.3059 274.3059 48016.707 48016.707 1812.7196 1812.7196 Loop time of 77.8822 on 1 procs for 1000 steps with 4000 atoms Performance: 1.109 ns/day, 21.634 hours/ns, 12.840 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 | 77.516 | 77.516 | 77.516 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04647 | 0.04647 | 0.04647 | 0.0 | 0.06 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.27776 | 0.27776 | 0.27776 | 0.0 | 0.36 Other | | 0.04209 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311178.0 ave 311178 max 311178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311178 Ave neighs/atom = 77.794500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.376397961784, Press = 0.364549156283451 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -13872.398 -13872.398 -14014.189 -14014.189 274.3059 274.3059 48016.707 48016.707 1812.7196 1812.7196 135000 -13877.396 -13877.396 -14016.344 -14016.344 268.80439 268.80439 48044.473 48044.473 836.16781 836.16781 Loop time of 77.723 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.590 hours/ns, 12.866 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 | 77.356 | 77.356 | 77.356 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046507 | 0.046507 | 0.046507 | 0.0 | 0.06 Output | 0.00010613 | 0.00010613 | 0.00010613 | 0.0 | 0.00 Modify | 0.27807 | 0.27807 | 0.27807 | 0.0 | 0.36 Other | | 0.04204 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311254.0 ave 311254 max 311254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311254 Ave neighs/atom = 77.813500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.374444263314, Press = -0.109276590522009 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -13877.396 -13877.396 -14016.344 -14016.344 268.80439 268.80439 48044.473 48044.473 836.16781 836.16781 136000 -13873.936 -13873.936 -14015.036 -14015.036 272.96832 272.96832 48085.428 48085.428 -252.67615 -252.67615 Loop time of 77.6984 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.583 hours/ns, 12.870 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 | 77.332 | 77.332 | 77.332 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046363 | 0.046363 | 0.046363 | 0.0 | 0.06 Output | 0.00010393 | 0.00010393 | 0.00010393 | 0.0 | 0.00 Modify | 0.27784 | 0.27784 | 0.27784 | 0.0 | 0.36 Other | | 0.04217 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311278.0 ave 311278 max 311278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311278 Ave neighs/atom = 77.819500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.359285172883, Press = -0.0266189397569729 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -13873.936 -13873.936 -14015.036 -14015.036 272.96832 272.96832 48085.428 48085.428 -252.67615 -252.67615 137000 -13876.974 -13876.974 -14018.106 -14018.106 273.03067 273.03067 48074.091 48074.091 -231.31796 -231.31796 Loop time of 77.7721 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.603 hours/ns, 12.858 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 | 77.406 | 77.406 | 77.406 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046545 | 0.046545 | 0.046545 | 0.0 | 0.06 Output | 0.00010431 | 0.00010431 | 0.00010431 | 0.0 | 0.00 Modify | 0.27795 | 0.27795 | 0.27795 | 0.0 | 0.36 Other | | 0.042 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311172.0 ave 311172 max 311172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311172 Ave neighs/atom = 77.793000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.356205607251, Press = 0.164219466150731 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -13876.974 -13876.974 -14018.106 -14018.106 273.03067 273.03067 48074.091 48074.091 -231.31796 -231.31796 138000 -13874.684 -13874.684 -14016.611 -14016.611 274.56808 274.56808 48072.717 48072.717 -77.937347 -77.937347 Loop time of 77.8132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.615 hours/ns, 12.851 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.447 | 77.447 | 77.447 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046181 | 0.046181 | 0.046181 | 0.0 | 0.06 Output | 0.00012407 | 0.00012407 | 0.00012407 | 0.0 | 0.00 Modify | 0.27775 | 0.27775 | 0.27775 | 0.0 | 0.36 Other | | 0.04201 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311230.0 ave 311230 max 311230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311230 Ave neighs/atom = 77.807500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.358215834765, Press = 0.0834603678015525 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -13874.684 -13874.684 -14016.611 -14016.611 274.56808 274.56808 48072.717 48072.717 -77.937347 -77.937347 139000 -13874.978 -13874.978 -14014.302 -14014.302 269.53198 269.53198 48070.763 48070.763 79.722405 79.722405 Loop time of 77.7294 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.592 hours/ns, 12.865 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 | 77.363 | 77.363 | 77.363 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046364 | 0.046364 | 0.046364 | 0.0 | 0.06 Output | 0.00010469 | 0.00010469 | 0.00010469 | 0.0 | 0.00 Modify | 0.27783 | 0.27783 | 0.27783 | 0.0 | 0.36 Other | | 0.04214 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311210.0 ave 311210 max 311210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311210 Ave neighs/atom = 77.802500 Neighbor list builds = 0 Dangerous builds = 0 48068.2143712334 LAMMPS calculation completed