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 = 3.8733649 3.8733649 3.8733649 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (38.733649 38.733649 38.733649) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (38.733649 38.733649 38.733649) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 58111.9202651493 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_532072268679_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15479.715 -15479.715 -15651.924 -15651.924 333.15 333.15 58111.92 58111.92 3165.3563 3165.3563 1000 -15284.605 -15284.605 -15470.528 -15470.528 359.68125 359.68125 58988.464 58988.464 -3475.9665 -3475.9665 Loop time of 31.995 on 1 procs for 1000 steps with 4000 atoms Performance: 2.700 ns/day, 8.887 hours/ns, 31.255 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.537 | 31.537 | 31.537 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071419 | 0.071419 | 0.071419 | 0.0 | 0.22 Output | 0.00028104 | 0.00028104 | 0.00028104 | 0.0 | 0.00 Modify | 0.33541 | 0.33541 | 0.33541 | 0.0 | 1.05 Other | | 0.05105 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704000.0 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176.00000 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 = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15284.605 -15284.605 -15470.528 -15470.528 359.68125 359.68125 58988.464 58988.464 -3475.9665 -3475.9665 2000 -15306.686 -15306.686 -15472.956 -15472.956 321.66207 321.66207 58863.576 58863.576 -123.97837 -123.97837 Loop time of 33.1347 on 1 procs for 1000 steps with 4000 atoms Performance: 2.608 ns/day, 9.204 hours/ns, 30.180 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 | 32.665 | 32.665 | 32.665 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074068 | 0.074068 | 0.074068 | 0.0 | 0.22 Output | 0.00015791 | 0.00015791 | 0.00015791 | 0.0 | 0.00 Modify | 0.34352 | 0.34352 | 0.34352 | 0.0 | 1.04 Other | | 0.05243 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 689916.0 ave 689916 max 689916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689916 Ave neighs/atom = 172.47900 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 = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15306.686 -15306.686 -15472.956 -15472.956 321.66207 321.66207 58863.576 58863.576 -123.97837 -123.97837 3000 -15293.302 -15293.302 -15467.894 -15467.894 337.76049 337.76049 58901.493 58901.493 -598.49831 -598.49831 Loop time of 32.1398 on 1 procs for 1000 steps with 4000 atoms Performance: 2.688 ns/day, 8.928 hours/ns, 31.114 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 | 31.697 | 31.697 | 31.697 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069976 | 0.069976 | 0.069976 | 0.0 | 0.22 Output | 0.00014134 | 0.00014134 | 0.00014134 | 0.0 | 0.00 Modify | 0.32156 | 0.32156 | 0.32156 | 0.0 | 1.00 Other | | 0.05099 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 691132.0 ave 691132 max 691132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 691132 Ave neighs/atom = 172.78300 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 = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15293.302 -15293.302 -15467.894 -15467.894 337.76049 337.76049 58901.493 58901.493 -598.49831 -598.49831 4000 -15306.899 -15306.899 -15471.988 -15471.988 319.37753 319.37753 58838.337 58838.337 867.10447 867.10447 Loop time of 31.2197 on 1 procs for 1000 steps with 4000 atoms Performance: 2.767 ns/day, 8.672 hours/ns, 32.031 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 | 30.791 | 30.791 | 30.791 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067824 | 0.067824 | 0.067824 | 0.0 | 0.22 Output | 0.00010854 | 0.00010854 | 0.00010854 | 0.0 | 0.00 Modify | 0.30894 | 0.30894 | 0.30894 | 0.0 | 0.99 Other | | 0.05225 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 690658.0 ave 690658 max 690658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 690658 Ave neighs/atom = 172.66450 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 = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15306.899 -15306.899 -15471.988 -15471.988 319.37753 319.37753 58838.337 58838.337 867.10447 867.10447 5000 -15295.196 -15295.196 -15467.924 -15467.924 334.15489 334.15489 58875.183 58875.183 328.64579 328.64579 Loop time of 30.3259 on 1 procs for 1000 steps with 4000 atoms Performance: 2.849 ns/day, 8.424 hours/ns, 32.975 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.923 | 29.923 | 29.923 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063507 | 0.063507 | 0.063507 | 0.0 | 0.21 Output | 0.00010257 | 0.00010257 | 0.00010257 | 0.0 | 0.00 Modify | 0.29188 | 0.29188 | 0.29188 | 0.0 | 0.96 Other | | 0.04775 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 690770.0 ave 690770 max 690770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 690770 Ave neighs/atom = 172.69250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.1896874516, Press = -578.586916699378 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15295.196 -15295.196 -15467.924 -15467.924 334.15489 334.15489 58875.183 58875.183 328.64579 328.64579 6000 -15303.281 -15303.281 -15473.582 -15473.582 329.45959 329.45959 58803.663 58803.663 1878.5974 1878.5974 Loop time of 29.9472 on 1 procs for 1000 steps with 4000 atoms Performance: 2.885 ns/day, 8.319 hours/ns, 33.392 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 | 29.555 | 29.555 | 29.555 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062494 | 0.062494 | 0.062494 | 0.0 | 0.21 Output | 7.3496e-05 | 7.3496e-05 | 7.3496e-05 | 0.0 | 0.00 Modify | 0.28703 | 0.28703 | 0.28703 | 0.0 | 0.96 Other | | 0.04228 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 690068.0 ave 690068 max 690068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 690068 Ave neighs/atom = 172.51700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.164713863403, Press = -31.6886363770899 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15303.281 -15303.281 -15473.582 -15473.582 329.45959 329.45959 58803.663 58803.663 1878.5974 1878.5974 7000 -15298.662 -15298.662 -15468.334 -15468.334 328.24236 328.24236 58911.483 58911.483 -1035.2749 -1035.2749 Loop time of 29.9791 on 1 procs for 1000 steps with 4000 atoms Performance: 2.882 ns/day, 8.328 hours/ns, 33.357 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 | 29.585 | 29.585 | 29.585 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0626 | 0.0626 | 0.0626 | 0.0 | 0.21 Output | 0.00010226 | 0.00010226 | 0.00010226 | 0.0 | 0.00 Modify | 0.2889 | 0.2889 | 0.2889 | 0.0 | 0.96 Other | | 0.04297 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 691354.0 ave 691354 max 691354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 691354 Ave neighs/atom = 172.83850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.098822600806, Press = 21.3854601700286 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15361.931 -15361.931 -15505.199 -15505.199 277.16166 277.16166 58738.952 58738.952 -461.97982 -461.97982 8000 -15365.489 -15365.489 -15508.797 -15508.797 277.23888 277.23888 58716.939 58716.939 -233.02856 -233.02856 Loop time of 30.4306 on 1 procs for 1000 steps with 4000 atoms Performance: 2.839 ns/day, 8.453 hours/ns, 32.862 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 | 30.026 | 30.026 | 30.026 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064036 | 0.064036 | 0.064036 | 0.0 | 0.21 Output | 0.00011605 | 0.00011605 | 0.00011605 | 0.0 | 0.00 Modify | 0.29817 | 0.29817 | 0.29817 | 0.0 | 0.98 Other | | 0.04266 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695144.0 ave 695144 max 695144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695144 Ave neighs/atom = 173.78600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.962022948715, Press = 2.46957378480242 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15365.489 -15365.489 -15508.797 -15508.797 277.23888 277.23888 58716.939 58716.939 -233.02856 -233.02856 9000 -15363.157 -15363.157 -15503.695 -15503.695 271.88005 271.88005 58687.228 58687.228 1369.8101 1369.8101 Loop time of 30.3721 on 1 procs for 1000 steps with 4000 atoms Performance: 2.845 ns/day, 8.437 hours/ns, 32.925 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 | 29.967 | 29.967 | 29.967 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064063 | 0.064063 | 0.064063 | 0.0 | 0.21 Output | 7.5625e-05 | 7.5625e-05 | 7.5625e-05 | 0.0 | 0.00 Modify | 0.29807 | 0.29807 | 0.29807 | 0.0 | 0.98 Other | | 0.04254 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696024.0 ave 696024 max 696024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696024 Ave neighs/atom = 174.00600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.409796675078, Press = 10.8199878647046 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15363.157 -15363.157 -15503.695 -15503.695 271.88005 271.88005 58687.228 58687.228 1369.8101 1369.8101 10000 -15361.384 -15361.384 -15504.381 -15504.381 276.63625 276.63625 58768.082 58768.082 -1239.0643 -1239.0643 Loop time of 30.481 on 1 procs for 1000 steps with 4000 atoms Performance: 2.835 ns/day, 8.467 hours/ns, 32.807 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 | 30.075 | 30.075 | 30.075 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064147 | 0.064147 | 0.064147 | 0.0 | 0.21 Output | 0.00010281 | 0.00010281 | 0.00010281 | 0.0 | 0.00 Modify | 0.29939 | 0.29939 | 0.29939 | 0.0 | 0.98 Other | | 0.04281 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695532.0 ave 695532 max 695532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695532 Ave neighs/atom = 173.88300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.442631689009, Press = 3.42256508646676 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15361.384 -15361.384 -15504.381 -15504.381 276.63625 276.63625 58768.082 58768.082 -1239.0643 -1239.0643 11000 -15359.428 -15359.428 -15502.104 -15502.104 276.01639 276.01639 58701.624 58701.624 1018.7674 1018.7674 Loop time of 29.7275 on 1 procs for 1000 steps with 4000 atoms Performance: 2.906 ns/day, 8.258 hours/ns, 33.639 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 | 29.342 | 29.342 | 29.342 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061625 | 0.061625 | 0.061625 | 0.0 | 0.21 Output | 7.734e-05 | 7.734e-05 | 7.734e-05 | 0.0 | 0.00 Modify | 0.284 | 0.284 | 0.284 | 0.0 | 0.96 Other | | 0.03947 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694856.0 ave 694856 max 694856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694856 Ave neighs/atom = 173.71400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.373692372192, Press = 6.93465840982974 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15359.428 -15359.428 -15502.104 -15502.104 276.01639 276.01639 58701.624 58701.624 1018.7674 1018.7674 12000 -15366.125 -15366.125 -15506.356 -15506.356 271.28613 271.28613 58778.281 58778.281 -1793.1462 -1793.1462 Loop time of 29.6834 on 1 procs for 1000 steps with 4000 atoms Performance: 2.911 ns/day, 8.245 hours/ns, 33.689 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 | 29.3 | 29.3 | 29.3 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061245 | 0.061245 | 0.061245 | 0.0 | 0.21 Output | 0.00010256 | 0.00010256 | 0.00010256 | 0.0 | 0.00 Modify | 0.28286 | 0.28286 | 0.28286 | 0.0 | 0.95 Other | | 0.03897 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695438.0 ave 695438 max 695438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695438 Ave neighs/atom = 173.85950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.520875163668, Press = 2.23241178495508 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15366.125 -15366.125 -15506.356 -15506.356 271.28613 271.28613 58778.281 58778.281 -1793.1462 -1793.1462 13000 -15363.227 -15363.227 -15502.154 -15502.154 268.76446 268.76446 58700.376 58700.376 1075.2673 1075.2673 Loop time of 29.66 on 1 procs for 1000 steps with 4000 atoms Performance: 2.913 ns/day, 8.239 hours/ns, 33.715 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 | 29.277 | 29.277 | 29.277 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061118 | 0.061118 | 0.061118 | 0.0 | 0.21 Output | 7.496e-05 | 7.496e-05 | 7.496e-05 | 0.0 | 0.00 Modify | 0.28233 | 0.28233 | 0.28233 | 0.0 | 0.95 Other | | 0.03916 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694650.0 ave 694650 max 694650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694650 Ave neighs/atom = 173.66250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.524390235575, Press = 3.64930725471472 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15363.227 -15363.227 -15502.154 -15502.154 268.76446 268.76446 58700.376 58700.376 1075.2673 1075.2673 14000 -15361.554 -15361.554 -15503.298 -15503.298 274.21316 274.21316 58731.507 58731.507 -61.938575 -61.938575 Loop time of 29.6749 on 1 procs for 1000 steps with 4000 atoms Performance: 2.912 ns/day, 8.243 hours/ns, 33.699 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 | 29.291 | 29.291 | 29.291 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062029 | 0.062029 | 0.062029 | 0.0 | 0.21 Output | 0.0001055 | 0.0001055 | 0.0001055 | 0.0 | 0.00 Modify | 0.28225 | 0.28225 | 0.28225 | 0.0 | 0.95 Other | | 0.03927 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695376.0 ave 695376 max 695376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695376 Ave neighs/atom = 173.84400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.509009751273, Press = 0.279388789027459 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15361.554 -15361.554 -15503.298 -15503.298 274.21316 274.21316 58731.507 58731.507 -61.938575 -61.938575 15000 -15360.683 -15360.683 -15502.904 -15502.904 275.13636 275.13636 58718.638 58718.638 536.69912 536.69912 Loop time of 29.6835 on 1 procs for 1000 steps with 4000 atoms Performance: 2.911 ns/day, 8.245 hours/ns, 33.689 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 | 29.299 | 29.299 | 29.299 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06191 | 0.06191 | 0.06191 | 0.0 | 0.21 Output | 9.736e-05 | 9.736e-05 | 9.736e-05 | 0.0 | 0.00 Modify | 0.28331 | 0.28331 | 0.28331 | 0.0 | 0.95 Other | | 0.0392 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695110.0 ave 695110 max 695110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695110 Ave neighs/atom = 173.77750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.678920978739, Press = 0.256684904759817 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15360.683 -15360.683 -15502.904 -15502.904 275.13636 275.13636 58718.638 58718.638 536.69912 536.69912 16000 -15364.454 -15364.454 -15505.304 -15505.304 272.48219 272.48219 58710.319 58710.319 412.42212 412.42212 Loop time of 29.9522 on 1 procs for 1000 steps with 4000 atoms Performance: 2.885 ns/day, 8.320 hours/ns, 33.387 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 | 29.562 | 29.562 | 29.562 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062264 | 0.062264 | 0.062264 | 0.0 | 0.21 Output | 0.00010024 | 0.00010024 | 0.00010024 | 0.0 | 0.00 Modify | 0.28836 | 0.28836 | 0.28836 | 0.0 | 0.96 Other | | 0.03912 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695124.0 ave 695124 max 695124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695124 Ave neighs/atom = 173.78100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.530439852064, Press = 2.53315259988865 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15364.454 -15364.454 -15505.304 -15505.304 272.48219 272.48219 58710.319 58710.319 412.42212 412.42212 17000 -15365.682 -15365.682 -15507.653 -15507.653 274.65231 274.65231 58714.322 58714.322 62.093111 62.093111 Loop time of 29.8089 on 1 procs for 1000 steps with 4000 atoms Performance: 2.898 ns/day, 8.280 hours/ns, 33.547 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 | 29.425 | 29.425 | 29.425 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061494 | 0.061494 | 0.061494 | 0.0 | 0.21 Output | 7.4976e-05 | 7.4976e-05 | 7.4976e-05 | 0.0 | 0.00 Modify | 0.28391 | 0.28391 | 0.28391 | 0.0 | 0.95 Other | | 0.03858 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695398.0 ave 695398 max 695398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695398 Ave neighs/atom = 173.84950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.477100180403, Press = 5.41811913844081 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15365.682 -15365.682 -15507.653 -15507.653 274.65231 274.65231 58714.322 58714.322 62.093111 62.093111 18000 -15365.433 -15365.433 -15503.808 -15503.808 267.69638 267.69638 58741.697 58741.697 -433.26451 -433.26451 Loop time of 29.802 on 1 procs for 1000 steps with 4000 atoms Performance: 2.899 ns/day, 8.278 hours/ns, 33.555 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 | 29.418 | 29.418 | 29.418 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061411 | 0.061411 | 0.061411 | 0.0 | 0.21 Output | 0.00010071 | 0.00010071 | 0.00010071 | 0.0 | 0.00 Modify | 0.28364 | 0.28364 | 0.28364 | 0.0 | 0.95 Other | | 0.03854 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695452.0 ave 695452 max 695452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695452 Ave neighs/atom = 173.86300 Neighbor list builds = 0 Dangerous builds = 0 58726.0972179101 LAMMPS calculation completed 947960954585107 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15344.99 -15344.99 -15495.185 -15495.185 290.56126 290.56126 58749.587 58749.587 606.71659 606.71659 19000 -15345.526 -15345.526 -15497.751 -15497.751 294.49077 294.49077 58748.558 58748.558 393.60859 393.60859 Loop time of 29.7404 on 1 procs for 1000 steps with 4000 atoms Performance: 2.905 ns/day, 8.261 hours/ns, 33.624 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 | 29.358 | 29.358 | 29.358 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061304 | 0.061304 | 0.061304 | 0.0 | 0.21 Output | 7.7409e-05 | 7.7409e-05 | 7.7409e-05 | 0.0 | 0.00 Modify | 0.28231 | 0.28231 | 0.28231 | 0.0 | 0.95 Other | | 0.03886 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693858.0 ave 693858 max 693858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693858 Ave neighs/atom = 173.46450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.485308530588, Press = 1.61368579969844 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15345.526 -15345.526 -15497.751 -15497.751 294.49077 294.49077 58748.558 58748.558 393.60859 393.60859 20000 -15339.075 -15339.075 -15490.582 -15490.582 293.10098 293.10098 58761.718 58761.718 661.31466 661.31466 Loop time of 29.7597 on 1 procs for 1000 steps with 4000 atoms Performance: 2.903 ns/day, 8.267 hours/ns, 33.603 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 | 29.374 | 29.374 | 29.374 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06209 | 0.06209 | 0.06209 | 0.0 | 0.21 Output | 0.00011538 | 0.00011538 | 0.00011538 | 0.0 | 0.00 Modify | 0.28398 | 0.28398 | 0.28398 | 0.0 | 0.95 Other | | 0.03985 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694294.0 ave 694294 max 694294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694294 Ave neighs/atom = 173.57350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.418462580266, Press = 0.6413432396159 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15339.075 -15339.075 -15490.582 -15490.582 293.10098 293.10098 58761.718 58761.718 661.31466 661.31466 21000 -15342.833 -15342.833 -15494.525 -15494.525 293.45934 293.45934 58762.967 58762.967 223.967 223.967 Loop time of 29.1434 on 1 procs for 1000 steps with 4000 atoms Performance: 2.965 ns/day, 8.095 hours/ns, 34.313 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 | 28.769 | 28.769 | 28.769 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060588 | 0.060588 | 0.060588 | 0.0 | 0.21 Output | 0.00011196 | 0.00011196 | 0.00011196 | 0.0 | 0.00 Modify | 0.27556 | 0.27556 | 0.27556 | 0.0 | 0.95 Other | | 0.03826 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693622.0 ave 693622 max 693622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693622 Ave neighs/atom = 173.40550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.437230314046, Press = -2.03669951556649 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15342.833 -15342.833 -15494.525 -15494.525 293.45934 293.45934 58762.967 58762.967 223.967 223.967 22000 -15341.985 -15341.985 -15491.501 -15491.501 289.24792 289.24792 58770.658 58770.658 305.36432 305.36432 Loop time of 28.8381 on 1 procs for 1000 steps with 4000 atoms Performance: 2.996 ns/day, 8.011 hours/ns, 34.676 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 | 28.466 | 28.466 | 28.466 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060051 | 0.060051 | 0.060051 | 0.0 | 0.21 Output | 0.0001047 | 0.0001047 | 0.0001047 | 0.0 | 0.00 Modify | 0.27456 | 0.27456 | 0.27456 | 0.0 | 0.95 Other | | 0.03753 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693840.0 ave 693840 max 693840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693840 Ave neighs/atom = 173.46000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.523923250256, Press = 0.747703003013041 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15341.985 -15341.985 -15491.501 -15491.501 289.24792 289.24792 58770.658 58770.658 305.36432 305.36432 23000 -15339.116 -15339.116 -15492.358 -15492.358 296.45579 296.45579 58767.714 58767.714 387.50719 387.50719 Loop time of 28.7889 on 1 procs for 1000 steps with 4000 atoms Performance: 3.001 ns/day, 7.997 hours/ns, 34.736 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 | 28.419 | 28.419 | 28.419 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059963 | 0.059963 | 0.059963 | 0.0 | 0.21 Output | 0.00010397 | 0.00010397 | 0.00010397 | 0.0 | 0.00 Modify | 0.2732 | 0.2732 | 0.2732 | 0.0 | 0.95 Other | | 0.03676 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693480.0 ave 693480 max 693480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693480 Ave neighs/atom = 173.37000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.488264993266, Press = 1.50693988315552 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15339.116 -15339.116 -15492.358 -15492.358 296.45579 296.45579 58767.714 58767.714 387.50719 387.50719 24000 -15343.065 -15343.065 -15492.455 -15492.455 289.00508 289.00508 58734.552 58734.552 1436.6481 1436.6481 Loop time of 28.8027 on 1 procs for 1000 steps with 4000 atoms Performance: 3.000 ns/day, 8.001 hours/ns, 34.719 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 | 28.433 | 28.433 | 28.433 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05954 | 0.05954 | 0.05954 | 0.0 | 0.21 Output | 0.00010422 | 0.00010422 | 0.00010422 | 0.0 | 0.00 Modify | 0.2734 | 0.2734 | 0.2734 | 0.0 | 0.95 Other | | 0.03655 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693270.0 ave 693270 max 693270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693270 Ave neighs/atom = 173.31750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.579443797614, Press = 2.71503870196629 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15343.065 -15343.065 -15492.455 -15492.455 289.00508 289.00508 58734.552 58734.552 1436.6481 1436.6481 25000 -15343.913 -15343.913 -15493.68 -15493.68 289.73259 289.73259 58769.315 58769.315 173.79173 173.79173 Loop time of 28.802 on 1 procs for 1000 steps with 4000 atoms Performance: 3.000 ns/day, 8.001 hours/ns, 34.720 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 | 28.433 | 28.433 | 28.433 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059609 | 0.059609 | 0.059609 | 0.0 | 0.21 Output | 7.4071e-05 | 7.4071e-05 | 7.4071e-05 | 0.0 | 0.00 Modify | 0.27296 | 0.27296 | 0.27296 | 0.0 | 0.95 Other | | 0.03662 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693718.0 ave 693718 max 693718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693718 Ave neighs/atom = 173.42950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.542034355978, Press = 2.13386014961537 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15343.913 -15343.913 -15493.68 -15493.68 289.73259 289.73259 58769.315 58769.315 173.79173 173.79173 26000 -15338.51 -15338.51 -15492.26 -15492.26 297.43862 297.43862 58805.375 58805.375 -686.941 -686.941 Loop time of 28.8533 on 1 procs for 1000 steps with 4000 atoms Performance: 2.994 ns/day, 8.015 hours/ns, 34.658 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 | 28.482 | 28.482 | 28.482 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059818 | 0.059818 | 0.059818 | 0.0 | 0.21 Output | 0.00011606 | 0.00011606 | 0.00011606 | 0.0 | 0.00 Modify | 0.27398 | 0.27398 | 0.27398 | 0.0 | 0.95 Other | | 0.03712 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693442.0 ave 693442 max 693442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693442 Ave neighs/atom = 173.36050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.530994461018, Press = 1.10184404208099 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15338.51 -15338.51 -15492.26 -15492.26 297.43862 297.43862 58805.375 58805.375 -686.941 -686.941 27000 -15342.508 -15342.508 -15495.561 -15495.561 296.09027 296.09027 58789.109 58789.109 -572.92871 -572.92871 Loop time of 28.7553 on 1 procs for 1000 steps with 4000 atoms Performance: 3.005 ns/day, 7.988 hours/ns, 34.776 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 | 28.388 | 28.388 | 28.388 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059507 | 0.059507 | 0.059507 | 0.0 | 0.21 Output | 8.0931e-05 | 8.0931e-05 | 8.0931e-05 | 0.0 | 0.00 Modify | 0.27151 | 0.27151 | 0.27151 | 0.0 | 0.94 Other | | 0.03589 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 692874.0 ave 692874 max 692874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692874 Ave neighs/atom = 173.21850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.579793860363, Press = -0.27350087637926 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15342.508 -15342.508 -15495.561 -15495.561 296.09027 296.09027 58789.109 58789.109 -572.92871 -572.92871 28000 -15343.769 -15343.769 -15494.379 -15494.379 291.36479 291.36479 58791.364 58791.364 -687.85491 -687.85491 Loop time of 28.7601 on 1 procs for 1000 steps with 4000 atoms Performance: 3.004 ns/day, 7.989 hours/ns, 34.770 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.393 | 28.393 | 28.393 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059663 | 0.059663 | 0.059663 | 0.0 | 0.21 Output | 0.00010141 | 0.00010141 | 0.00010141 | 0.0 | 0.00 Modify | 0.27106 | 0.27106 | 0.27106 | 0.0 | 0.94 Other | | 0.03578 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693540.0 ave 693540 max 693540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693540 Ave neighs/atom = 173.38500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.554624511544, Press = -0.0897397013994083 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15343.769 -15343.769 -15494.379 -15494.379 291.36479 291.36479 58791.364 58791.364 -687.85491 -687.85491 29000 -15338.775 -15338.775 -15490.262 -15490.262 293.06104 293.06104 58774.726 58774.726 399.44341 399.44341 Loop time of 28.7553 on 1 procs for 1000 steps with 4000 atoms Performance: 3.005 ns/day, 7.988 hours/ns, 34.776 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 | 28.389 | 28.389 | 28.389 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059411 | 0.059411 | 0.059411 | 0.0 | 0.21 Output | 7.4705e-05 | 7.4705e-05 | 7.4705e-05 | 0.0 | 0.00 Modify | 0.27121 | 0.27121 | 0.27121 | 0.0 | 0.94 Other | | 0.03576 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693410.0 ave 693410 max 693410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693410 Ave neighs/atom = 173.35250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.556359896499, Press = -1.16591498631353 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15338.775 -15338.775 -15490.262 -15490.262 293.06104 293.06104 58774.726 58774.726 399.44341 399.44341 30000 -15341.995 -15341.995 -15493.554 -15493.554 293.2012 293.2012 58724.969 58724.969 1552.6894 1552.6894 Loop time of 28.7846 on 1 procs for 1000 steps with 4000 atoms Performance: 3.002 ns/day, 7.996 hours/ns, 34.741 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 | 28.416 | 28.416 | 28.416 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059434 | 0.059434 | 0.059434 | 0.0 | 0.21 Output | 0.00010277 | 0.00010277 | 0.00010277 | 0.0 | 0.00 Modify | 0.27252 | 0.27252 | 0.27252 | 0.0 | 0.95 Other | | 0.0363 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693310.0 ave 693310 max 693310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693310 Ave neighs/atom = 173.32750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.476369799996, Press = 0.410783377540076 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15341.995 -15341.995 -15493.554 -15493.554 293.2012 293.2012 58724.969 58724.969 1552.6894 1552.6894 31000 -15344.551 -15344.551 -15494.621 -15494.621 290.31966 290.31966 58746.402 58746.402 694.5052 694.5052 Loop time of 28.7934 on 1 procs for 1000 steps with 4000 atoms Performance: 3.001 ns/day, 7.998 hours/ns, 34.730 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 | 28.425 | 28.425 | 28.425 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059531 | 0.059531 | 0.059531 | 0.0 | 0.21 Output | 7.6225e-05 | 7.6225e-05 | 7.6225e-05 | 0.0 | 0.00 Modify | 0.27264 | 0.27264 | 0.27264 | 0.0 | 0.95 Other | | 0.03622 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694142.0 ave 694142 max 694142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694142 Ave neighs/atom = 173.53550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.445997914093, Press = 2.57258579029753 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15344.551 -15344.551 -15494.621 -15494.621 290.31966 290.31966 58746.402 58746.402 694.5052 694.5052 32000 -15338.351 -15338.351 -15492.131 -15492.131 297.49781 297.49781 58806.115 58806.115 -815.31225 -815.31225 Loop time of 28.7905 on 1 procs for 1000 steps with 4000 atoms Performance: 3.001 ns/day, 7.997 hours/ns, 34.734 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 | 28.421 | 28.421 | 28.421 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059793 | 0.059793 | 0.059793 | 0.0 | 0.21 Output | 7.3168e-05 | 7.3168e-05 | 7.3168e-05 | 0.0 | 0.00 Modify | 0.27342 | 0.27342 | 0.27342 | 0.0 | 0.95 Other | | 0.03655 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694066.0 ave 694066 max 694066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694066 Ave neighs/atom = 173.51650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.390040112903, Press = 1.2580308280021 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15338.351 -15338.351 -15492.131 -15492.131 297.49781 297.49781 58806.115 58806.115 -815.31225 -815.31225 33000 -15335.239 -15335.239 -15488.095 -15488.095 295.70935 295.70935 58844.758 58844.758 -1634.0286 -1634.0286 Loop time of 28.8354 on 1 procs for 1000 steps with 4000 atoms Performance: 2.996 ns/day, 8.010 hours/ns, 34.680 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 | 28.463 | 28.463 | 28.463 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060111 | 0.060111 | 0.060111 | 0.0 | 0.21 Output | 0.00010588 | 0.00010588 | 0.00010588 | 0.0 | 0.00 Modify | 0.27476 | 0.27476 | 0.27476 | 0.0 | 0.95 Other | | 0.03722 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693282.0 ave 693282 max 693282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693282 Ave neighs/atom = 173.32050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.390768628235, Press = 0.689107249981893 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15335.239 -15335.239 -15488.095 -15488.095 295.70935 295.70935 58844.758 58844.758 -1634.0286 -1634.0286 34000 -15344.045 -15344.045 -15495.391 -15495.391 292.78858 292.78858 58824.821 58824.821 -1864.9769 -1864.9769 Loop time of 28.8084 on 1 procs for 1000 steps with 4000 atoms Performance: 2.999 ns/day, 8.002 hours/ns, 34.712 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 | 28.439 | 28.439 | 28.439 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059695 | 0.059695 | 0.059695 | 0.0 | 0.21 Output | 7.2202e-05 | 7.2202e-05 | 7.2202e-05 | 0.0 | 0.00 Modify | 0.27277 | 0.27277 | 0.27277 | 0.0 | 0.95 Other | | 0.03634 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 692580.0 ave 692580 max 692580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692580 Ave neighs/atom = 173.14500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.429389883431, Press = 0.324552331811438 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15344.045 -15344.045 -15495.391 -15495.391 292.78858 292.78858 58824.821 58824.821 -1864.9769 -1864.9769 35000 -15342.53 -15342.53 -15493.297 -15493.297 291.67046 291.67046 58767.265 58767.265 249.52137 249.52137 Loop time of 28.8437 on 1 procs for 1000 steps with 4000 atoms Performance: 2.995 ns/day, 8.012 hours/ns, 34.670 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 | 28.474 | 28.474 | 28.474 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059884 | 0.059884 | 0.059884 | 0.0 | 0.21 Output | 0.00011215 | 0.00011215 | 0.00011215 | 0.0 | 0.00 Modify | 0.27287 | 0.27287 | 0.27287 | 0.0 | 0.95 Other | | 0.03632 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693418.0 ave 693418 max 693418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693418 Ave neighs/atom = 173.35450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.423640751145, Press = -0.41691208676168 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15342.53 -15342.53 -15493.297 -15493.297 291.67046 291.67046 58767.265 58767.265 249.52137 249.52137 36000 -15337.782 -15337.782 -15491.394 -15491.394 297.17194 297.17194 58811.6 58811.6 -922.28218 -922.28218 Loop time of 28.8288 on 1 procs for 1000 steps with 4000 atoms Performance: 2.997 ns/day, 8.008 hours/ns, 34.688 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 | 28.46 | 28.46 | 28.46 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059886 | 0.059886 | 0.059886 | 0.0 | 0.21 Output | 8.1954e-05 | 8.1954e-05 | 8.1954e-05 | 0.0 | 0.00 Modify | 0.27298 | 0.27298 | 0.27298 | 0.0 | 0.95 Other | | 0.03631 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693682.0 ave 693682 max 693682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693682 Ave neighs/atom = 173.42050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.420195407237, Press = 0.238586447144797 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15337.782 -15337.782 -15491.394 -15491.394 297.17194 297.17194 58811.6 58811.6 -922.28218 -922.28218 37000 -15348.138 -15348.138 -15496.32 -15496.32 286.6674 286.6674 58750.505 58750.505 385.67022 385.67022 Loop time of 28.8364 on 1 procs for 1000 steps with 4000 atoms Performance: 2.996 ns/day, 8.010 hours/ns, 34.678 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 | 28.466 | 28.466 | 28.466 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059783 | 0.059783 | 0.059783 | 0.0 | 0.21 Output | 0.00011958 | 0.00011958 | 0.00011958 | 0.0 | 0.00 Modify | 0.27403 | 0.27403 | 0.27403 | 0.0 | 0.95 Other | | 0.03691 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693156.0 ave 693156 max 693156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693156 Ave neighs/atom = 173.28900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.392154197245, Press = 0.183269839119685 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15348.138 -15348.138 -15496.32 -15496.32 286.6674 286.6674 58750.505 58750.505 385.67022 385.67022 38000 -15342.932 -15342.932 -15492.311 -15492.311 288.98344 288.98344 58771.083 58771.083 198.06001 198.06001 Loop time of 28.8209 on 1 procs for 1000 steps with 4000 atoms Performance: 2.998 ns/day, 8.006 hours/ns, 34.697 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 | 28.453 | 28.453 | 28.453 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059672 | 0.059672 | 0.059672 | 0.0 | 0.21 Output | 7.3482e-05 | 7.3482e-05 | 7.3482e-05 | 0.0 | 0.00 Modify | 0.27248 | 0.27248 | 0.27248 | 0.0 | 0.95 Other | | 0.0361 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694104.0 ave 694104 max 694104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694104 Ave neighs/atom = 173.52600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.383216277616, Press = -0.240055077316815 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15342.932 -15342.932 -15492.311 -15492.311 288.98344 288.98344 58771.083 58771.083 198.06001 198.06001 39000 -15341.916 -15341.916 -15494.726 -15494.726 295.62032 295.62032 58799.961 58799.961 -909.63297 -909.63297 Loop time of 28.8041 on 1 procs for 1000 steps with 4000 atoms Performance: 3.000 ns/day, 8.001 hours/ns, 34.717 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 | 28.435 | 28.435 | 28.435 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059841 | 0.059841 | 0.059841 | 0.0 | 0.21 Output | 0.00010597 | 0.00010597 | 0.00010597 | 0.0 | 0.00 Modify | 0.27236 | 0.27236 | 0.27236 | 0.0 | 0.95 Other | | 0.03634 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693500.0 ave 693500 max 693500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693500 Ave neighs/atom = 173.37500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.395806115406, Press = 0.473738785981665 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15341.916 -15341.916 -15494.726 -15494.726 295.62032 295.62032 58799.961 58799.961 -909.63297 -909.63297 40000 -15345.386 -15345.386 -15495.987 -15495.987 291.34823 291.34823 58808.262 58808.262 -1361.9418 -1361.9418 Loop time of 28.8037 on 1 procs for 1000 steps with 4000 atoms Performance: 3.000 ns/day, 8.001 hours/ns, 34.718 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 | 28.436 | 28.436 | 28.436 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059464 | 0.059464 | 0.059464 | 0.0 | 0.21 Output | 7.5268e-05 | 7.5268e-05 | 7.5268e-05 | 0.0 | 0.00 Modify | 0.2721 | 0.2721 | 0.2721 | 0.0 | 0.94 Other | | 0.03602 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693186.0 ave 693186 max 693186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693186 Ave neighs/atom = 173.29650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.43031254655, Press = -0.684228636060778 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15345.386 -15345.386 -15495.987 -15495.987 291.34823 291.34823 58808.262 58808.262 -1361.9418 -1361.9418 41000 -15343.533 -15343.533 -15495.361 -15495.361 293.72148 293.72148 58757.39 58757.39 220.17413 220.17413 Loop time of 28.7929 on 1 procs for 1000 steps with 4000 atoms Performance: 3.001 ns/day, 7.998 hours/ns, 34.731 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 | 28.423 | 28.423 | 28.423 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059879 | 0.059879 | 0.059879 | 0.0 | 0.21 Output | 0.00013605 | 0.00013605 | 0.00013605 | 0.0 | 0.00 Modify | 0.27335 | 0.27335 | 0.27335 | 0.0 | 0.95 Other | | 0.03668 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693056.0 ave 693056 max 693056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693056 Ave neighs/atom = 173.26400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.458263652252, Press = -1.43671971914945 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15343.533 -15343.533 -15495.361 -15495.361 293.72148 293.72148 58757.39 58757.39 220.17413 220.17413 42000 -15345.04 -15345.04 -15494.744 -15494.744 289.61083 289.61083 58722.05 58722.05 1399.4833 1399.4833 Loop time of 28.8096 on 1 procs for 1000 steps with 4000 atoms Performance: 2.999 ns/day, 8.003 hours/ns, 34.711 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 | 28.44 | 28.44 | 28.44 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059861 | 0.059861 | 0.059861 | 0.0 | 0.21 Output | 7.5385e-05 | 7.5385e-05 | 7.5385e-05 | 0.0 | 0.00 Modify | 0.27312 | 0.27312 | 0.27312 | 0.0 | 0.95 Other | | 0.03665 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693844.0 ave 693844 max 693844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693844 Ave neighs/atom = 173.46100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.469918271917, Press = -0.0318344963345233 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15345.04 -15345.04 -15494.744 -15494.744 289.61083 289.61083 58722.05 58722.05 1399.4833 1399.4833 43000 -15342.975 -15342.975 -15496.133 -15496.133 296.2957 296.2957 58746.112 58746.112 500.79179 500.79179 Loop time of 28.8614 on 1 procs for 1000 steps with 4000 atoms Performance: 2.994 ns/day, 8.017 hours/ns, 34.648 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 | 28.493 | 28.493 | 28.493 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059685 | 0.059685 | 0.059685 | 0.0 | 0.21 Output | 0.00010769 | 0.00010769 | 0.00010769 | 0.0 | 0.00 Modify | 0.27279 | 0.27279 | 0.27279 | 0.0 | 0.95 Other | | 0.03623 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694438.0 ave 694438 max 694438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694438 Ave neighs/atom = 173.60950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.400914177281, Press = 0.349438827061986 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15342.975 -15342.975 -15496.133 -15496.133 296.2957 296.2957 58746.112 58746.112 500.79179 500.79179 44000 -15341.771 -15341.771 -15492.851 -15492.851 292.27465 292.27465 58775.905 58775.905 -50.460993 -50.460993 Loop time of 28.8203 on 1 procs for 1000 steps with 4000 atoms Performance: 2.998 ns/day, 8.006 hours/ns, 34.698 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 | 28.45 | 28.45 | 28.45 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059774 | 0.059774 | 0.059774 | 0.0 | 0.21 Output | 7.5372e-05 | 7.5372e-05 | 7.5372e-05 | 0.0 | 0.00 Modify | 0.2736 | 0.2736 | 0.2736 | 0.0 | 0.95 Other | | 0.03675 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694460.0 ave 694460 max 694460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694460 Ave neighs/atom = 173.61500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.407780755168, Press = 0.516877868377812 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15341.771 -15341.771 -15492.851 -15492.851 292.27465 292.27465 58775.905 58775.905 -50.460993 -50.460993 45000 -15343.295 -15343.295 -15495.074 -15495.074 293.62527 293.62527 58786.264 58786.264 -585.3846 -585.3846 Loop time of 28.8339 on 1 procs for 1000 steps with 4000 atoms Performance: 2.996 ns/day, 8.009 hours/ns, 34.681 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 | 28.464 | 28.464 | 28.464 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059936 | 0.059936 | 0.059936 | 0.0 | 0.21 Output | 0.00010399 | 0.00010399 | 0.00010399 | 0.0 | 0.00 Modify | 0.27343 | 0.27343 | 0.27343 | 0.0 | 0.95 Other | | 0.03671 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693874.0 ave 693874 max 693874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693874 Ave neighs/atom = 173.46850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.418613908856, Press = 0.397063799832823 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15343.295 -15343.295 -15495.074 -15495.074 293.62527 293.62527 58786.264 58786.264 -585.3846 -585.3846 46000 -15341.591 -15341.591 -15492.555 -15492.555 292.0496 292.0496 58773.81 58773.81 131.09728 131.09728 Loop time of 28.8241 on 1 procs for 1000 steps with 4000 atoms Performance: 2.997 ns/day, 8.007 hours/ns, 34.693 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 | 28.454 | 28.454 | 28.454 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060149 | 0.060149 | 0.060149 | 0.0 | 0.21 Output | 7.5475e-05 | 7.5475e-05 | 7.5475e-05 | 0.0 | 0.00 Modify | 0.27327 | 0.27327 | 0.27327 | 0.0 | 0.95 Other | | 0.03655 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693956.0 ave 693956 max 693956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693956 Ave neighs/atom = 173.48900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.419221678591, Press = -0.819648390124436 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15341.591 -15341.591 -15492.555 -15492.555 292.0496 292.0496 58773.81 58773.81 131.09728 131.09728 47000 -15343.328 -15343.328 -15492.842 -15492.842 289.24604 289.24604 58764.503 58764.503 313.02478 313.02478 Loop time of 28.827 on 1 procs for 1000 steps with 4000 atoms Performance: 2.997 ns/day, 8.008 hours/ns, 34.690 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 | 28.457 | 28.457 | 28.457 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059798 | 0.059798 | 0.059798 | 0.0 | 0.21 Output | 0.000116 | 0.000116 | 0.000116 | 0.0 | 0.00 Modify | 0.27331 | 0.27331 | 0.27331 | 0.0 | 0.95 Other | | 0.03658 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693712.0 ave 693712 max 693712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693712 Ave neighs/atom = 173.42800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.375022897997, Press = 0.0341522366969679 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15343.328 -15343.328 -15492.842 -15492.842 289.24604 289.24604 58764.503 58764.503 313.02478 313.02478 48000 -15348.555 -15348.555 -15496.714 -15496.714 286.62264 286.62264 58665.274 58665.274 2950.8582 2950.8582 Loop time of 28.8242 on 1 procs for 1000 steps with 4000 atoms Performance: 2.997 ns/day, 8.007 hours/ns, 34.693 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 | 28.455 | 28.455 | 28.455 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059833 | 0.059833 | 0.059833 | 0.0 | 0.21 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.00 Modify | 0.27294 | 0.27294 | 0.27294 | 0.0 | 0.95 Other | | 0.03641 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693916.0 ave 693916 max 693916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693916 Ave neighs/atom = 173.47900 Neighbor list builds = 0 Dangerous builds = 0 58773.6141236258 LAMMPS calculation completed