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 = 5.4309995 5.4309995 5.4309995 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.309995 54.309995 54.309995) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.309995 54.309995 54.309995) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 160191.437927777 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_050147023220_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36695.539 -36695.539 -37040 -37040 333.15 333.15 160191.44 160191.44 2296.7882 2296.7882 1000 -36317.824 -36317.824 -36680.569 -36680.569 350.83382 350.83382 162006.03 162006.03 -709.18817 -709.18817 Loop time of 85.5044 on 1 procs for 1000 steps with 8000 atoms Performance: 1.010 ns/day, 23.751 hours/ns, 11.695 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 | 84.761 | 84.761 | 84.761 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076136 | 0.076136 | 0.076136 | 0.0 | 0.09 Output | 0.00026927 | 0.00026927 | 0.00026927 | 0.0 | 0.00 Modify | 0.57593 | 0.57593 | 0.57593 | 0.0 | 0.67 Other | | 0.09143 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000.0 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 70.000000 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36317.824 -36317.824 -36680.569 -36680.569 350.83382 350.83382 162006.03 162006.03 -709.18817 -709.18817 2000 -36356.964 -36356.964 -36690.99 -36690.99 323.0582 323.0582 161837.95 161837.95 -70.12494 -70.12494 Loop time of 88.3721 on 1 procs for 1000 steps with 8000 atoms Performance: 0.978 ns/day, 24.548 hours/ns, 11.316 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 | 87.632 | 87.632 | 87.632 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07789 | 0.07789 | 0.07789 | 0.0 | 0.09 Output | 0.00018665 | 0.00018665 | 0.00018665 | 0.0 | 0.00 Modify | 0.56947 | 0.56947 | 0.56947 | 0.0 | 0.64 Other | | 0.09219 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581262.0 ave 581262 max 581262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581262 Ave neighs/atom = 72.657750 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.145 | 8.145 | 8.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36356.964 -36356.964 -36690.99 -36690.99 323.0582 323.0582 161837.95 161837.95 -70.12494 -70.12494 3000 -36337.594 -36337.594 -36693.146 -36693.146 343.87672 343.87672 161813.86 161813.86 255.329 255.329 Loop time of 88.5766 on 1 procs for 1000 steps with 8000 atoms Performance: 0.975 ns/day, 24.605 hours/ns, 11.290 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 | 87.836 | 87.836 | 87.836 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077365 | 0.077365 | 0.077365 | 0.0 | 0.09 Output | 0.00016919 | 0.00016919 | 0.00016919 | 0.0 | 0.00 Modify | 0.57046 | 0.57046 | 0.57046 | 0.0 | 0.64 Other | | 0.09298 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8592.00 ave 8592 max 8592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581888.0 ave 581888 max 581888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581888 Ave neighs/atom = 72.736000 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36337.594 -36337.594 -36693.146 -36693.146 343.87672 343.87672 161813.86 161813.86 255.329 255.329 4000 -36343.723 -36343.723 -36687.056 -36687.056 332.05886 332.05886 161858.62 161858.62 -51.587928 -51.587928 Loop time of 88.4917 on 1 procs for 1000 steps with 8000 atoms Performance: 0.976 ns/day, 24.581 hours/ns, 11.300 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 | 87.747 | 87.747 | 87.747 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078279 | 0.078279 | 0.078279 | 0.0 | 0.09 Output | 0.00018507 | 0.00018507 | 0.00018507 | 0.0 | 0.00 Modify | 0.57205 | 0.57205 | 0.57205 | 0.0 | 0.65 Other | | 0.09374 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581856.0 ave 581856 max 581856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581856 Ave neighs/atom = 72.732000 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36343.723 -36343.723 -36687.056 -36687.056 332.05886 332.05886 161858.62 161858.62 -51.587928 -51.587928 5000 -36346.201 -36346.201 -36690.015 -36690.015 332.52341 332.52341 161872.4 161872.4 -162.77999 -162.77999 Loop time of 88.2676 on 1 procs for 1000 steps with 8000 atoms Performance: 0.979 ns/day, 24.519 hours/ns, 11.329 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 | 87.525 | 87.525 | 87.525 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077874 | 0.077874 | 0.077874 | 0.0 | 0.09 Output | 0.00012896 | 0.00012896 | 0.00012896 | 0.0 | 0.00 Modify | 0.57205 | 0.57205 | 0.57205 | 0.0 | 0.65 Other | | 0.09294 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600.00 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581604.0 ave 581604 max 581604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581604 Ave neighs/atom = 72.700500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.160687658668, Press = 177.389547756826 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36346.201 -36346.201 -36690.015 -36690.015 332.52341 332.52341 161872.4 161872.4 -162.77999 -162.77999 6000 -36340.946 -36340.946 -36685.949 -36685.949 333.67456 333.67456 161720.67 161720.67 837.45118 837.45118 Loop time of 88.1786 on 1 procs for 1000 steps with 8000 atoms Performance: 0.980 ns/day, 24.494 hours/ns, 11.341 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 | 87.41 | 87.41 | 87.41 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079052 | 0.079052 | 0.079052 | 0.0 | 0.09 Output | 0.00014969 | 0.00014969 | 0.00014969 | 0.0 | 0.00 Modify | 0.5906 | 0.5906 | 0.5906 | 0.0 | 0.67 Other | | 0.09842 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581626.0 ave 581626 max 581626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581626 Ave neighs/atom = 72.703250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.948159268806, Press = 8.93603534695956 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36340.946 -36340.946 -36685.949 -36685.949 333.67456 333.67456 161720.67 161720.67 837.45118 837.45118 7000 -36346.898 -36346.898 -36688.625 -36688.625 330.5051 330.5051 161989.35 161989.35 -910.63687 -910.63687 Loop time of 87.7846 on 1 procs for 1000 steps with 8000 atoms Performance: 0.984 ns/day, 24.385 hours/ns, 11.392 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 | 87.041 | 87.041 | 87.041 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076325 | 0.076325 | 0.076325 | 0.0 | 0.09 Output | 0.00015308 | 0.00015308 | 0.00015308 | 0.0 | 0.00 Modify | 0.57652 | 0.57652 | 0.57652 | 0.0 | 0.66 Other | | 0.0906 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583354.0 ave 583354 max 583354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583354 Ave neighs/atom = 72.919250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.133363849447, Press = -8.93837409403753 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36346.898 -36346.898 -36688.625 -36688.625 330.5051 330.5051 161989.35 161989.35 -910.63687 -910.63687 8000 -36338.932 -36338.932 -36686.282 -36686.282 335.94434 335.94434 161866.45 161866.45 -100.51003 -100.51003 Loop time of 88.397 on 1 procs for 1000 steps with 8000 atoms Performance: 0.977 ns/day, 24.555 hours/ns, 11.313 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 | 87.631 | 87.631 | 87.631 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079266 | 0.079266 | 0.079266 | 0.0 | 0.09 Output | 0.00013467 | 0.00013467 | 0.00013467 | 0.0 | 0.00 Modify | 0.58935 | 0.58935 | 0.58935 | 0.0 | 0.67 Other | | 0.09684 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581580.0 ave 581580 max 581580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581580 Ave neighs/atom = 72.697500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.004914952095, Press = 11.1927746801128 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36338.932 -36338.932 -36686.282 -36686.282 335.94434 335.94434 161866.45 161866.45 -100.51003 -100.51003 9000 -36349.681 -36349.681 -36691.942 -36691.942 331.02171 331.02171 161755.01 161755.01 438.25862 438.25862 Loop time of 88.0371 on 1 procs for 1000 steps with 8000 atoms Performance: 0.981 ns/day, 24.455 hours/ns, 11.359 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 | 87.28 | 87.28 | 87.28 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078557 | 0.078557 | 0.078557 | 0.0 | 0.09 Output | 0.00022933 | 0.00022933 | 0.00022933 | 0.0 | 0.00 Modify | 0.58416 | 0.58416 | 0.58416 | 0.0 | 0.66 Other | | 0.09429 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8597.00 ave 8597 max 8597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582636.0 ave 582636 max 582636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582636 Ave neighs/atom = 72.829500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.110359719968, Press = 1.41903182055897 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36349.681 -36349.681 -36691.942 -36691.942 331.02171 331.02171 161755.01 161755.01 438.25862 438.25862 10000 -36341.357 -36341.357 -36693.118 -36693.118 340.20995 340.20995 161918.53 161918.53 -421.04989 -421.04989 Loop time of 88.1303 on 1 procs for 1000 steps with 8000 atoms Performance: 0.980 ns/day, 24.481 hours/ns, 11.347 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 | 87.369 | 87.369 | 87.369 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078968 | 0.078968 | 0.078968 | 0.0 | 0.09 Output | 0.00015398 | 0.00015398 | 0.00015398 | 0.0 | 0.00 Modify | 0.58652 | 0.58652 | 0.58652 | 0.0 | 0.67 Other | | 0.09534 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8597.00 ave 8597 max 8597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582418.0 ave 582418 max 582418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582418 Ave neighs/atom = 72.802250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.172319845611, Press = 0.821590790413729 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36341.357 -36341.357 -36693.118 -36693.118 340.20995 340.20995 161918.53 161918.53 -421.04989 -421.04989 11000 -36334.858 -36334.858 -36690.381 -36690.381 343.8494 343.8494 161850.62 161850.62 44.464864 44.464864 Loop time of 88.1098 on 1 procs for 1000 steps with 8000 atoms Performance: 0.981 ns/day, 24.475 hours/ns, 11.349 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 | 87.348 | 87.348 | 87.348 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078794 | 0.078794 | 0.078794 | 0.0 | 0.09 Output | 0.00013385 | 0.00013385 | 0.00013385 | 0.0 | 0.00 Modify | 0.58744 | 0.58744 | 0.58744 | 0.0 | 0.67 Other | | 0.09524 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581298.0 ave 581298 max 581298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581298 Ave neighs/atom = 72.662250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.233016143326, Press = 3.46225236516513 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36334.858 -36334.858 -36690.381 -36690.381 343.8494 343.8494 161850.62 161850.62 44.464864 44.464864 12000 -36344.412 -36344.412 -36689.184 -36689.184 333.45064 333.45064 161749.73 161749.73 495.17885 495.17885 Loop time of 88.1933 on 1 procs for 1000 steps with 8000 atoms Performance: 0.980 ns/day, 24.498 hours/ns, 11.339 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 | 87.43 | 87.43 | 87.43 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079102 | 0.079102 | 0.079102 | 0.0 | 0.09 Output | 0.00026335 | 0.00026335 | 0.00026335 | 0.0 | 0.00 Modify | 0.58822 | 0.58822 | 0.58822 | 0.0 | 0.67 Other | | 0.09586 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8593.00 ave 8593 max 8593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581722.0 ave 581722 max 581722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581722 Ave neighs/atom = 72.715250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.383751493718, Press = -2.25766903742963 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36344.412 -36344.412 -36689.184 -36689.184 333.45064 333.45064 161749.73 161749.73 495.17885 495.17885 13000 -36341.212 -36341.212 -36688.901 -36688.901 336.27226 336.27226 162043.6 162043.6 -1160.9136 -1160.9136 Loop time of 87.8306 on 1 procs for 1000 steps with 8000 atoms Performance: 0.984 ns/day, 24.397 hours/ns, 11.386 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 | 87.082 | 87.082 | 87.082 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077297 | 0.077297 | 0.077297 | 0.0 | 0.09 Output | 0.00029047 | 0.00029047 | 0.00029047 | 0.0 | 0.00 Modify | 0.57983 | 0.57983 | 0.57983 | 0.0 | 0.66 Other | | 0.09141 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8598.00 ave 8598 max 8598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583036.0 ave 583036 max 583036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583036 Ave neighs/atom = 72.879500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.466303266902, Press = 1.73981176126412 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36341.212 -36341.212 -36688.901 -36688.901 336.27226 336.27226 162043.6 162043.6 -1160.9136 -1160.9136 14000 -36343.551 -36343.551 -36688.201 -36688.201 333.33229 333.33229 161758.1 161758.1 591.22111 591.22111 Loop time of 87.6795 on 1 procs for 1000 steps with 8000 atoms Performance: 0.985 ns/day, 24.355 hours/ns, 11.405 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 | 86.921 | 86.921 | 86.921 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077685 | 0.077685 | 0.077685 | 0.0 | 0.09 Output | 0.0001192 | 0.0001192 | 0.0001192 | 0.0 | 0.00 Modify | 0.58479 | 0.58479 | 0.58479 | 0.0 | 0.67 Other | | 0.09552 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580816.0 ave 580816 max 580816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580816 Ave neighs/atom = 72.602000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.422786922884, Press = 2.77677322800684 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36343.551 -36343.551 -36688.201 -36688.201 333.33229 333.33229 161758.1 161758.1 591.22111 591.22111 15000 -36342.429 -36342.429 -36687.245 -36687.245 333.49376 333.49376 161847.09 161847.09 3.5984774 3.5984774 Loop time of 88.0039 on 1 procs for 1000 steps with 8000 atoms Performance: 0.982 ns/day, 24.446 hours/ns, 11.363 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.215 | 87.215 | 87.215 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078405 | 0.078405 | 0.078405 | 0.0 | 0.09 Output | 0.00013735 | 0.00013735 | 0.00013735 | 0.0 | 0.00 Modify | 0.60102 | 0.60102 | 0.60102 | 0.0 | 0.68 Other | | 0.1094 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8598.00 ave 8598 max 8598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582952.0 ave 582952 max 582952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582952 Ave neighs/atom = 72.869000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.540705776341, Press = -0.440670061530824 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.145 | 8.145 | 8.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36342.429 -36342.429 -36687.245 -36687.245 333.49376 333.49376 161847.09 161847.09 3.5984774 3.5984774 16000 -36344.465 -36344.465 -36693.538 -36693.538 337.61076 337.61076 161908.65 161908.65 -425.65417 -425.65417 Loop time of 87.3005 on 1 procs for 1000 steps with 8000 atoms Performance: 0.990 ns/day, 24.250 hours/ns, 11.455 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 | 86.556 | 86.556 | 86.556 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075304 | 0.075304 | 0.075304 | 0.0 | 0.09 Output | 0.00013369 | 0.00013369 | 0.00013369 | 0.0 | 0.00 Modify | 0.57608 | 0.57608 | 0.57608 | 0.0 | 0.66 Other | | 0.09267 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8592.00 ave 8592 max 8592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582610.0 ave 582610 max 582610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582610 Ave neighs/atom = 72.826250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.51363085581, Press = 1.74643370854544 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36344.465 -36344.465 -36693.538 -36693.538 337.61076 337.61076 161908.65 161908.65 -425.65417 -425.65417 17000 -36345.484 -36345.484 -36687.389 -36687.389 330.67715 330.67715 161730.05 161730.05 653.62366 653.62366 Loop time of 86.8467 on 1 procs for 1000 steps with 8000 atoms Performance: 0.995 ns/day, 24.124 hours/ns, 11.515 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 | 86.128 | 86.128 | 86.128 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073338 | 0.073338 | 0.073338 | 0.0 | 0.08 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.00 Modify | 0.56243 | 0.56243 | 0.56243 | 0.0 | 0.65 Other | | 0.08311 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581358.0 ave 581358 max 581358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581358 Ave neighs/atom = 72.669750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.59517240398, Press = 1.5529533090735 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36345.484 -36345.484 -36687.389 -36687.389 330.67715 330.67715 161730.05 161730.05 653.62366 653.62366 18000 -36341.082 -36341.082 -36684.774 -36684.774 332.40611 332.40611 161992.22 161992.22 -844.37021 -844.37021 Loop time of 87.033 on 1 procs for 1000 steps with 8000 atoms Performance: 0.993 ns/day, 24.176 hours/ns, 11.490 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 | 86.314 | 86.314 | 86.314 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073229 | 0.073229 | 0.073229 | 0.0 | 0.08 Output | 0.00012573 | 0.00012573 | 0.00012573 | 0.0 | 0.00 Modify | 0.56295 | 0.56295 | 0.56295 | 0.0 | 0.65 Other | | 0.08299 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600.00 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583262.0 ave 583262 max 583262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583262 Ave neighs/atom = 72.907750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.586868557222, Press = -3.42651566890179 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36341.082 -36341.082 -36684.774 -36684.774 332.40611 332.40611 161992.22 161992.22 -844.37021 -844.37021 19000 -36344.103 -36344.103 -36681.795 -36681.795 326.60336 326.60336 161935.66 161935.66 -512.06699 -512.06699 Loop time of 86.8676 on 1 procs for 1000 steps with 8000 atoms Performance: 0.995 ns/day, 24.130 hours/ns, 11.512 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 | 86.149 | 86.149 | 86.149 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073294 | 0.073294 | 0.073294 | 0.0 | 0.08 Output | 0.00012901 | 0.00012901 | 0.00012901 | 0.0 | 0.00 Modify | 0.56215 | 0.56215 | 0.56215 | 0.0 | 0.65 Other | | 0.08282 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8593.00 ave 8593 max 8593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581982.0 ave 581982 max 581982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581982 Ave neighs/atom = 72.747750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.459572319899, Press = 2.82387743311216 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36344.103 -36344.103 -36681.795 -36681.795 326.60336 326.60336 161935.66 161935.66 -512.06699 -512.06699 20000 -36344.612 -36344.612 -36684.08 -36684.08 328.32049 328.32049 161723.15 161723.15 774.87962 774.87962 Loop time of 86.8653 on 1 procs for 1000 steps with 8000 atoms Performance: 0.995 ns/day, 24.129 hours/ns, 11.512 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 | 86.147 | 86.147 | 86.147 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073545 | 0.073545 | 0.073545 | 0.0 | 0.08 Output | 9.4019e-05 | 9.4019e-05 | 9.4019e-05 | 0.0 | 0.00 Modify | 0.56199 | 0.56199 | 0.56199 | 0.0 | 0.65 Other | | 0.08271 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8596.00 ave 8596 max 8596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582626.0 ave 582626 max 582626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582626 Ave neighs/atom = 72.828250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.37620427199, Press = 0.536661309343701 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36344.612 -36344.612 -36684.08 -36684.08 328.32049 328.32049 161723.15 161723.15 774.87962 774.87962 21000 -36342.836 -36342.836 -36686.306 -36686.306 332.19111 332.19111 161926.82 161926.82 -431.7505 -431.7505 Loop time of 86.9413 on 1 procs for 1000 steps with 8000 atoms Performance: 0.994 ns/day, 24.150 hours/ns, 11.502 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 | 86.223 | 86.223 | 86.223 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073298 | 0.073298 | 0.073298 | 0.0 | 0.08 Output | 0.00012845 | 0.00012845 | 0.00012845 | 0.0 | 0.00 Modify | 0.56213 | 0.56213 | 0.56213 | 0.0 | 0.65 Other | | 0.08263 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8596.00 ave 8596 max 8596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582868.0 ave 582868 max 582868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582868 Ave neighs/atom = 72.858500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.274600553009, Press = 0.269820399829489 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36342.836 -36342.836 -36686.306 -36686.306 332.19111 332.19111 161926.82 161926.82 -431.7505 -431.7505 22000 -36341.184 -36341.184 -36683.076 -36683.076 330.66527 330.66527 161847.43 161847.43 83.109707 83.109707 Loop time of 86.8514 on 1 procs for 1000 steps with 8000 atoms Performance: 0.995 ns/day, 24.125 hours/ns, 11.514 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 | 86.133 | 86.133 | 86.133 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073286 | 0.073286 | 0.073286 | 0.0 | 0.08 Output | 0.00012822 | 0.00012822 | 0.00012822 | 0.0 | 0.00 Modify | 0.56215 | 0.56215 | 0.56215 | 0.0 | 0.65 Other | | 0.08276 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8597.00 ave 8597 max 8597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581986.0 ave 581980774 max 580774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580774 Ave neighs/atom = 72.596750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.389976389203, Press = -0.228902711109823 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36427.648 -36427.648 -36735.212 -36735.212 297.4642 297.4642 161752.3 161752.3 -660.81621 -660.81621 23000 -36430.576 -36430.576 -36732.219 -36732.219 291.73768 291.73768 161864.1 161864.1 -1311.6435 -1311.6435 Loop time of 87.5912 on 1 procs for 1000 steps with 8000 atoms Performance: 0.986 ns/day, 24.331 hours/ns, 11.417 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 | 86.873 | 86.873 | 86.873 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073983 | 0.073983 | 0.073983 | 0.0 | 0.08 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.00 Modify | 0.5609 | 0.5609 | 0.5609 | 0.0 | 0.64 Other | | 0.08291 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600.00 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580222.0 ave 580222 max 580222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580222 Ave neighs/atom = 72.527750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.386760920768, Press = -1.12837237308499 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36430.576 -36430.576 -36732.219 -36732.219 291.73768 291.73768 161864.1 161864.1 -1311.6435 -1311.6435 24000 -36424.891 -36424.891 -36727.56 -36727.56 292.7297 292.7297 161768.82 161768.82 -658.09274 -658.09274 Loop time of 88.0142 on 1 procs for 1000 steps with 8000 atoms Performance: 0.982 ns/day, 24.448 hours/ns, 11.362 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 | 87.275 | 87.275 | 87.275 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074421 | 0.074421 | 0.074421 | 0.0 | 0.08 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.00 Modify | 0.57166 | 0.57166 | 0.57166 | 0.0 | 0.65 Other | | 0.09249 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580022.0 ave 580022 max 580022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580022 Ave neighs/atom = 72.502750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.30508675133, Press = -0.465135054563721 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36424.891 -36424.891 -36727.56 -36727.56 292.7297 292.7297 161768.82 161768.82 -658.09274 -658.09274 25000 -36432.694 -36432.694 -36734.263 -36734.263 291.66674 291.66674 161685.94 161685.94 -319.22431 -319.22431 Loop time of 88.3841 on 1 procs for 1000 steps with 8000 atoms Performance: 0.978 ns/day, 24.551 hours/ns, 11.314 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 | 87.625 | 87.625 | 87.625 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074832 | 0.074832 | 0.074832 | 0.0 | 0.08 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.58207 | 0.58207 | 0.58207 | 0.0 | 0.66 Other | | 0.1017 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8595.00 ave 8595 max 8595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580892.0 ave 580892 max 580892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580892 Ave neighs/atom = 72.611500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.286974715406, Press = -0.207777820964582 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36432.694 -36432.694 -36734.263 -36734.263 291.66674 291.66674 161685.94 161685.94 -319.22431 -319.22431 26000 -36423.552 -36423.552 -36727.044 -36727.044 293.52701 293.52701 161710.21 161710.21 -285.78924 -285.78924 Loop time of 88.8671 on 1 procs for 1000 steps with 8000 atoms Performance: 0.972 ns/day, 24.685 hours/ns, 11.253 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 | 88.088 | 88.088 | 88.088 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075735 | 0.075735 | 0.075735 | 0.0 | 0.09 Output | 0.00022452 | 0.00022452 | 0.00022452 | 0.0 | 0.00 Modify | 0.59228 | 0.59228 | 0.59228 | 0.0 | 0.67 Other | | 0.1108 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580858.0 ave 580858 max 580858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580858 Ave neighs/atom = 72.607250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.274514070106, Press = -0.319722103409551 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36423.552 -36423.552 -36727.044 -36727.044 293.52701 293.52701 161710.21 161710.21 -285.78924 -285.78924 27000 -36428.155 -36428.155 -36734.229 -36734.229 296.02354 296.02354 161710.75 161710.75 -455.01994 -455.01994 Loop time of 87.5428 on 1 procs for 1000 steps with 8000 atoms Performance: 0.987 ns/day, 24.317 hours/ns, 11.423 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 | 86.822 | 86.822 | 86.822 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07381 | 0.07381 | 0.07381 | 0.0 | 0.08 Output | 0.00015395 | 0.00015395 | 0.00015395 | 0.0 | 0.00 Modify | 0.56383 | 0.56383 | 0.56383 | 0.0 | 0.64 Other | | 0.08316 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581028.0 ave 581028 max 581028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581028 Ave neighs/atom = 72.628500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.28298931399, Press = -0.565447872508347 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36428.155 -36428.155 -36734.229 -36734.229 296.02354 296.02354 161710.75 161710.75 -455.01994 -455.01994 28000 -36426.585 -36426.585 -36732.962 -36732.962 296.31595 296.31595 161715.87 161715.87 -395.49656 -395.49656 Loop time of 87.549 on 1 procs for 1000 steps with 8000 atoms Performance: 0.987 ns/day, 24.319 hours/ns, 11.422 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 | 86.828 | 86.828 | 86.828 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073784 | 0.073784 | 0.073784 | 0.0 | 0.08 Output | 0.00012339 | 0.00012339 | 0.00012339 | 0.0 | 0.00 Modify | 0.56375 | 0.56375 | 0.56375 | 0.0 | 0.64 Other | | 0.08329 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8598.00 ave 8598 max 8598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580508.0 ave 580508 max 580508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580508 Ave neighs/atom = 72.563500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.287840928008, Press = -1.03027873746593 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36426.585 -36426.585 -36732.962 -36732.962 296.31595 296.31595 161715.87 161715.87 -395.49656 -395.49656 29000 -36424.625 -36424.625 -36725.427 -36725.427 290.92436 290.92436 161681.13 161681.13 -167.2926 -167.2926 Loop time of 87.4805 on 1 procs for 1000 steps with 8000 atoms Performance: 0.988 ns/day, 24.300 hours/ns, 11.431 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 | 86.759 | 86.759 | 86.759 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07387 | 0.07387 | 0.07387 | 0.0 | 0.08 Output | 0.00012578 | 0.00012578 | 0.00012578 | 0.0 | 0.00 Modify | 0.56398 | 0.56398 | 0.56398 | 0.0 | 0.64 Other | | 0.08311 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600.00 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579808.0 ave 579808 max 579808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579808 Ave neighs/atom = 72.476000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.280638483648, Press = -0.803541044700761 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36424.625 -36424.625 -36725.427 -36725.427 290.92436 290.92436 161681.13 161681.13 -167.2926 -167.2926 30000 -36425.242 -36425.242 -36731.507 -36731.507 296.20838 296.20838 161649.64 161649.64 -35.084167 -35.084167 Loop time of 87.5969 on 1 procs for 1000 steps with 8000 atoms Performance: 0.986 ns/day, 24.332 hours/ns, 11.416 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 | 86.876 | 86.876 | 86.876 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073985 | 0.073985 | 0.073985 | 0.0 | 0.08 Output | 8.756e-05 | 8.756e-05 | 8.756e-05 | 0.0 | 0.00 Modify | 0.56351 | 0.56351 | 0.56351 | 0.0 | 0.64 Other | | 0.08297 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581424.0 ave 581424 max 581424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581424 Ave neighs/atom = 72.678000 Neighbor list builds = 0 Dangerous builds = 0 161642.772129392 LAMMPS calculation completed