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 = 5.6580326 5.6580326 5.6580326 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (56.580326 56.580326 56.580326) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (56.580326 56.580326 56.580326) create_atoms CPU = 0.009 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 181132.482255555 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_657096500078_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.683 | 4.683 | 4.683 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -30496.897 -30496.897 -30800 -30800 293.15 293.15 181132.48 181132.48 1787.3643 1787.3643 1000 -30167.619 -30167.619 -30493.001 -30493.001 314.69707 314.69707 182347.15 182347.15 -353.68959 -353.68959 Loop time of 129.225 on 1 procs for 1000 steps with 8000 atoms Performance: 0.669 ns/day, 35.896 hours/ns, 7.738 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 | 127.42 | 127.42 | 127.42 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21777 | 0.21777 | 0.21777 | 0.0 | 0.17 Output | 0.00026924 | 0.00026924 | 0.00026924 | 0.0 | 0.00 Modify | 1.4157 | 1.4157 | 1.4157 | 0.0 | 1.10 Other | | 0.1689 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -30167.619 -30167.619 -30493.001 -30493.001 314.69707 314.69707 182347.15 182347.15 -353.68959 -353.68959 2000 -30199.288 -30199.288 -30509.863 -30509.863 300.37703 300.37703 182322.77 182322.77 -272.13058 -272.13058 Loop time of 122.026 on 1 procs for 1000 steps with 8000 atoms Performance: 0.708 ns/day, 33.896 hours/ns, 8.195 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.37 | 120.37 | 120.37 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20856 | 0.20856 | 0.20856 | 0.0 | 0.17 Output | 0.00025848 | 0.00025848 | 0.00025848 | 0.0 | 0.00 Modify | 1.2913 | 1.2913 | 1.2913 | 0.0 | 1.06 Other | | 0.1587 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367990.0 ave 367990 max 367990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367990 Ave neighs/atom = 45.998750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -30199.288 -30199.288 -30509.863 -30509.863 300.37703 300.37703 182322.77 182322.77 -272.13058 -272.13058 3000 -30182.431 -30182.431 -30492.298 -30492.298 299.69155 299.69155 182249.54 182249.54 185.59893 185.59893 Loop time of 122.004 on 1 procs for 1000 steps with 8000 atoms Performance: 0.708 ns/day, 33.890 hours/ns, 8.196 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.34 | 120.34 | 120.34 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2071 | 0.2071 | 0.2071 | 0.0 | 0.17 Output | 0.00026764 | 0.00026764 | 0.00026764 | 0.0 | 0.00 Modify | 1.2933 | 1.2933 | 1.2933 | 0.0 | 1.06 Other | | 0.1601 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367984.0 ave 367984 max 367984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367984 Ave neighs/atom = 45.998000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -30139.87 -30139.87 -30469.169 -30469.169 318.48596 318.48596 182353.48 182353.48 111.42359 111.42359 4000 -30151.473 -30151.473 -30480.701 -30480.701 318.41694 318.41694 182371.12 182371.12 2.418301 2.418301 Loop time of 122.106 on 1 procs for 1000 steps with 8000 atoms Performance: 0.708 ns/day, 33.918 hours/ns, 8.190 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.44 | 120.44 | 120.44 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20926 | 0.20926 | 0.20926 | 0.0 | 0.17 Output | 0.0002647 | 0.0002647 | 0.0002647 | 0.0 | 0.00 Modify | 1.2992 | 1.2992 | 1.2992 | 0.0 | 1.06 Other | | 0.1598 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367982.0 ave 367982 max 367982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367982 Ave neighs/atom = 45.997750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -30151.473 -30151.473 -30480.701 -30480.701 318.41694 318.41694 182371.12 182371.12 2.418301 2.418301 5000 -30145.683 -30145.683 -30467.53 -30467.53 311.2792 311.2792 182261.92 182261.92 391.66127 391.66127 Loop time of 123.364 on 1 procs for 1000 steps with 8000 atoms Performance: 0.700 ns/day, 34.268 hours/ns, 8.106 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.68 | 121.68 | 121.68 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21189 | 0.21189 | 0.21189 | 0.0 | 0.17 Output | 0.00023922 | 0.00023922 | 0.00023922 | 0.0 | 0.00 Modify | 1.3154 | 1.3154 | 1.3154 | 0.0 | 1.07 Other | | 0.1608 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367980.0 ave 367980 max 367980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367980 Ave neighs/atom = 45.997500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 318.451136050739, Press = 172.121151863541 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -30145.683 -30145.683 -30467.53 -30467.53 311.2792 311.2792 182261.92 182261.92 391.66127 391.66127 6000 -30146.625 -30146.625 -30471.036 -30471.036 313.75773 313.75773 182543.45 182543.45 -645.94229 -645.94229 Loop time of 142.915 on 1 procs for 1000 steps with 8000 atoms Performance: 0.605 ns/day, 39.699 hours/ns, 6.997 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.84 | 140.84 | 140.84 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23433 | 0.23433 | 0.23433 | 0.0 | 0.16 Output | 0.00030796 | 0.00030796 | 0.00030796 | 0.0 | 0.00 Modify | 1.6573 | 1.6573 | 1.6573 | 0.0 | 1.16 Other | | 0.1882 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367986.0 ave 367986 max 367986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367986 Ave neighs/atom = 45.998250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.109581457967, Press = 23.8072788156089 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -30146.625 -30146.625 -30471.036 -30471.036 313.75773 313.75773 182543.45 182543.45 -645.94229 -645.94229 7000 -30147.459 -30147.459 -30477.749 -30477.749 319.44375 319.44375 182181.26 182181.26 734.69719 734.69719 Loop time of 142.3 on 1 procs for 1000 steps with 8000 atoms Performance: 0.607 ns/day, 39.528 hours/ns, 7.027 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.26 | 140.26 | 140.26 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23265 | 0.23265 | 0.23265 | 0.0 | 0.16 Output | 0.0002328 | 0.0002328 | 0.0002328 | 0.0 | 0.00 Modify | 1.628 | 1.628 | 1.628 | 0.0 | 1.14 Other | | 0.1842 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367994.0 ave 367994 max 367994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367994 Ave neighs/atom = 45.999250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.390635343386, Press = 5.00811094910643 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -30147.459 -30147.459 -30477.749 -30477.749 319.44375 319.44375 182181.26 182181.26 734.69719 734.69719 8000 -30146.736 -30146.736 -30475.579 -30475.579 318.04442 318.04442 182454.46 182454.46 -393.82714 -393.82714 Loop time of 138.396 on 1 procs for 1000 steps with 8000 atoms Performance: 0.624 ns/day, 38.443 hours/ns, 7.226 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.41 | 136.41 | 136.41 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22906 | 0.22906 | 0.22906 | 0.0 | 0.17 Output | 0.00029425 | 0.00029425 | 0.00029425 | 0.0 | 0.00 Modify | 1.5751 | 1.5751 | 1.5751 | 0.0 | 1.14 Other | | 0.1806 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367988.0 ave 367988 max 367988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367988 Ave neighs/atom = 45.998500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.22306516893, Press = 5.8764016623192 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -30146.736 -30146.736 -30475.579 -30475.579 318.04442 318.04442 182454.46 182454.46 -393.82714 -393.82714 9000 -30149.406 -30149.406 -30475.854 -30475.854 315.72812 315.72812 182244.27 182244.27 452.79135 452.79135 Loop time of 143.291 on 1 procs for 1000 steps with 8000 atoms Performance: 0.603 ns/day, 39.803 hours/ns, 6.979 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.22 | 141.22 | 141.22 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23431 | 0.23431 | 0.23431 | 0.0 | 0.16 Output | 0.00031363 | 0.00031363 | 0.00031363 | 0.0 | 0.00 Modify | 1.6508 | 1.6508 | 1.6508 | 0.0 | 1.15 Other | | 0.1859 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367982.0 ave 367982 max 367982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367982 Ave neighs/atom = 45.997750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.165308834127, Press = 0.951668158442429 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -30149.406 -30149.406 -30475.854 -30475.854 315.72812 315.72812 182244.27 182244.27 452.79135 452.79135 10000 -30147.309 -30147.309 -30465.184 -30465.184 307.43689 307.43689 182433.35 182433.35 -335.31941 -335.31941 Loop time of 144.06 on 1 procs for 1000 steps with 8000 atoms Performance: 0.600 ns/day, 40.017 hours/ns, 6.942 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 | 141.77 | 141.77 | 141.77 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24972 | 0.24972 | 0.24972 | 0.0 | 0.17 Output | 0.00035694 | 0.00035694 | 0.00035694 | 0.0 | 0.00 Modify | 1.8351 | 1.8351 | 1.8351 | 0.0 | 1.27 Other | | 0.2012 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367974.0 ave 367974 max 367974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367974 Ave neighs/atom = 45.996750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.163020067734, Press = -0.284875059437439 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -30147.309 -30147.309 -30465.184 -30465.184 307.43689 307.43689 182433.35 182433.35 -335.31941 -335.31941 11000 -30146.557 -30146.557 -30468.17 -30468.17 311.05199 311.05199 182478.6 182478.6 -356.50286 -356.50286 Loop time of 144.103 on 1 procs for 1000 steps with 8000 atoms Performance: 0.600 ns/day, 40.029 hours/ns, 6.939 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142 | 142 | 142 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23745 | 0.23745 | 0.23745 | 0.0 | 0.16 Output | 0.0002435 | 0.0002435 | 0.0002435 | 0.0 | 0.00 Modify | 1.674 | 1.674 | 1.674 | 0.0 | 1.16 Other | | 0.191 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367988.0 ave 367988 max 367988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367988 Ave neighs/atom = 45.998500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.257900902895, Press = 2.04123314901614 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -30146.557 -30146.557 -30468.17 -30468.17 311.05199 311.05199 182478.6 182478.6 -356.50286 -356.50286 12000 -30147.04 -30147.04 -30462.099 -30462.099 304.71337 304.71337 182435.94 182435.94 -278.74527 -278.74527 Loop time of 144.057 on 1 procs for 1000 steps with 8000 atoms Performance: 0.600 ns/day, 40.016 hours/ns, 6.942 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 | 141.95 | 141.95 | 141.95 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23658 | 0.23658 | 0.23658 | 0.0 | 0.16 Output | 0.00029787 | 0.00029787 | 0.00029787 | 0.0 | 0.00 Modify | 1.6836 | 1.6836 | 1.6836 | 0.0 | 1.17 Other | | 0.1873 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367988.0 ave 367988 max 367988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367988 Ave neighs/atom = 45.998500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.274634726435, Press = 0.630570117659724 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -30147.04 -30147.04 -30462.099 -30462.099 304.71337 304.71337 182435.94 182435.94 -278.74527 -278.74527 13000 -30151.919 -30151.919 -30466.35 -30466.35 304.10567 304.10567 182347.05 182347.05 -14.746105 -14.746105 Loop time of 144.004 on 1 procs for 1000 steps with 8000 atoms Performance: 0.600 ns/day, 40.001 hours/ns, 6.944 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.69 | 141.69 | 141.69 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25221 | 0.25221 | 0.25221 | 0.0 | 0.18 Output | 0.00031524 | 0.00031524 | 0.00031524 | 0.0 | 0.00 Modify | 1.8594 | 1.8594 | 1.8594 | 0.0 | 1.29 Other | | 0.2044 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367980.0 ave 367980 max 367980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367980 Ave neighs/atom = 45.997500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.268049735697, Press = 1.25675630794951 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -30151.919 -30151.919 -30466.35 -30466.35 304.10567 304.10567 182347.05 182347.05 -14.746105 -14.746105 14000 -30152.617 -30152.617 -30466.847 -30466.847 303.91232 303.91232 182498.77 182498.77 -567.79666 -567.79666 Loop time of 143.944 on 1 procs for 1000 steps with 8000 atoms Performance: 0.600 ns/day, 39.984 hours/ns, 6.947 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.67 | 141.67 | 141.67 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24571 | 0.24571 | 0.24571 | 0.0 | 0.17 Output | 0.0002374 | 0.0002374 | 0.0002374 | 0.0 | 0.00 Modify | 1.8229 | 1.8229 | 1.8229 | 0.0 | 1.27 Other | | 0.2004 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367978.0 ave 367978 max 367978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367978 Ave neighs/atom = 45.997250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.230541846589, Press = -1.03424959566518 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -30152.617 -30152.617 -30466.847 -30466.847 303.91232 303.91232 182498.77 182498.77 -567.79666 -567.79666 15000 -30144.914 -30144.914 -30467.381 -30467.381 311.878 311.878 182253.09 182253.09 -175.44102 -175.44102 Loop time of 122.17 on 1 procs for 1000 steps with 8000 atoms Performance: 0.707 ns/day, 33.936 hours/ns, 8.185 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.47 | 120.47 | 120.47 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20918 | 0.20918 | 0.20918 | 0.0 | 0.17 Output | 0.00049676 | 0.00049676 | 0.00049676 | 0.0 | 0.00 Modify | 1.329 | 1.329 | 1.329 | 0.0 | 1.09 Other | | 0.16 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367994.0 ave 367994 max 367994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367994 Ave neighs/atom = 45.999250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.098070295318, Press = 0.651524752360847 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -30233.039 -30233.039 -30508.731 -30508.731 266.63867 266.63867 182253.09 182253.09 -175.44102 -175.44102 16000 -30232.531 -30232.531 -30512.183 -30512.183 270.46863 270.46863 182148.76 182148.76 210.85482 210.85482 Loop time of 122.278 on 1 procs for 1000 steps with 8000 atoms Performance: 0.707 ns/day, 33.966 hours/ns, 8.178 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.58 | 120.58 | 120.58 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21188 | 0.21188 | 0.21188 | 0.0 | 0.17 Output | 0.00023156 | 0.00023156 | 0.00023156 | 0.0 | 0.00 Modify | 1.3293 | 1.3293 | 1.3293 | 0.0 | 1.09 Other | | 0.1608 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367988.0 ave 367988 max 367988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367988 Ave neighs/atom = 45.998500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.063893318705, Press = -0.886668767200102 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -30232.531 -30232.531 -30512.183 -30512.183 270.46863 270.46863 182148.76 182148.76 210.85482 210.85482 17000 -30231.525 -30231.525 -30522.952 -30522.952 281.85705 281.85705 182223.3 182223.3 -42.717676 -42.717676 Loop time of 142.846 on 1 procs for 1000 steps with 8000 atoms Performance: 0.605 ns/day, 39.679 hours/ns, 7.001 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.79 | 140.79 | 140.79 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23356 | 0.23356 | 0.23356 | 0.0 | 0.16 Output | 0.00032313 | 0.00032313 | 0.00032313 | 0.0 | 0.00 Modify | 1.6326 | 1.6326 | 1.6326 | 0.0 | 1.14 Other | | 0.1851 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367998.0 ave 367998 max 367998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367998 Ave neighs/atom = 45.999750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.019160272175, Press = -0.41505173279293 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -30231.525 -30231.525 -30522.952 -30522.952 281.85705 281.85705 182223.3 182223.3 -42.717676 -42.717676 18000 -30228.704 -30228.704 -30513.438 -30513.438 275.38463 275.38463 182148.16 182148.16 384.11704 384.11704 Loop time of 143.08 on 1 procs for 1000 steps with 8000 atoms Performance: 0.604 ns/day, 39.744 hours/ns, 6.989 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.02 | 141.02 | 141.02 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23374 | 0.23374 | 0.23374 | 0.0 | 0.16 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 1.6451 | 1.6451 | 1.6451 | 0.0 | 1.15 Other | | 0.1851 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367998.0 ave 367998 max 367998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367998 Ave neighs/atom = 45.999750 Neighbor list builds = 0 Dangerous builds = 0 182216.356500423 LAMMPS calculation completed 6903081654 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -30272.098 -30272.098 -30537.428 -30537.428 256.61743 256.61743 181988.01 181988.01 716.88744 716.88744 19000 -30272.583 -30272.583 -30534.807 -30534.807 253.61293 253.61293 182063.46 182063.46 305.51221 305.51221 Loop time of 143.018 on 1 procs for 1000 steps with 8000 atoms Performance: 0.604 ns/day, 39.727 hours/ns, 6.992 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.95 | 140.95 | 140.95 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23394 | 0.23394 | 0.23394 | 0.0 | 0.16 Output | 0.00023307 | 0.00023307 | 0.00023307 | 0.0 | 0.00 Modify | 1.6505 | 1.6505 | 1.6505 | 0.0 | 1.15 Other | | 0.1847 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367998.0 ave 367998 max 367998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367998 Ave neighs/atom = 45.999750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.985771501089, Press = 2.71392574352289 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -30272.583 -30272.583 -30534.807 -30534.807 253.61293 253.61293 182063.46 182063.46 305.51221 305.51221 20000 -30270.341 -30270.341 -30534.29 -30534.29 255.28207 255.28207 182063.19 182063.19 373.05417 373.05417 Loop time of 140.204 on 1 procs for 1000 steps with 8000 atoms Performance: 0.616 ns/day, 38.946 hours/ns, 7.132 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.19 | 138.19 | 138.19 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22915 | 0.22915 | 0.22915 | 0.0 | 0.16 Output | 0.00031625 | 0.00031625 | 0.00031625 | 0.0 | 0.00 Modify | 1.6024 | 1.6024 | 1.6024 | 0.0 | 1.14 Other | | 0.1799 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367992.0 ave 367992 max 367992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367992 Ave neighs/atom = 45.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.103681705364, Press = 2.11577760734045 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -30270.341 -30270.341 -30534.29 -30534.29 255.28207 255.28207 182063.19 182063.19 373.05417 373.05417 21000 -30279.584 -30279.584 -30540.828 -30540.828 252.66547 252.66547 182067.88 182067.88 292.19818 292.19818 Loop time of 142.488 on 1 procs for 1000 steps with 8000 atoms Performance: 0.606 ns/day, 39.580 hours/ns, 7.018 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.43 | 140.43 | 140.43 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23343 | 0.23343 | 0.23343 | 0.0 | 0.16 Output | 0.00023202 | 0.00023202 | 0.00023202 | 0.0 | 0.00 Modify | 1.6455 | 1.6455 | 1.6455 | 0.0 | 1.15 Other | | 0.1833 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367998.0 ave 367998 max 367998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367998 Ave neighs/atom = 45.999750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.086508325137, Press = 2.16199963774457 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -30279.584 -30279.584 -30540.828 -30540.828 252.66547 252.66547 182067.88 182067.88 292.19818 292.19818 22000 -30272.895 -30272.895 -30534.965 -30534.965 253.46488 253.46488 182162.72 182162.72 -110.04571 -110.04571 Loop time of 142.622 on 1 procs for 1000 steps with 8000 atoms Performance: 0.606 ns/day, 39.617 hours/ns, 7.012 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.55 | 140.55 | 140.55 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2329 | 0.2329 | 0.2329 | 0.0 | 0.16 Output | 0.00032206 | 0.00032206 | 0.00032206 | 0.0 | 0.00 Modify | 1.6526 | 1.6526 | 1.6526 | 0.0 | 1.16 Other | | 0.1837 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.079494579412, Press = 1.74107000007484 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -30272.895 -30272.895 -30534.965 -30534.965 253.46488 253.46488 182162.72 182162.72 -110.04571 -110.04571 23000 -30277.365 -30277.365 -30534.967 -30534.967 249.14266 249.14266 182209.05 182209.05 -346.93847 -346.93847 Loop time of 130.894 on 1 procs for 1000 steps with 8000 atoms Performance: 0.660 ns/day, 36.359 hours/ns, 7.640 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.05 | 129.05 | 129.05 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21449 | 0.21449 | 0.21449 | 0.0 | 0.16 Output | 0.00027669 | 0.00027669 | 0.00027669 | 0.0 | 0.00 Modify | 1.4579 | 1.4579 | 1.4579 | 0.0 | 1.11 Other | | 0.1689 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.019397780179, Press = 1.72542016698381 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -30277.365 -30277.365 -30534.967 -30534.967 249.14266 249.14266 182209.05 182209.05 -346.93847 -346.93847 24000 -30271.835 -30271.835 -30539.194 -30539.194 258.58002 258.58002 182250.07 182250.07 -362.72116 -362.72116 Loop time of 120.749 on 1 procs for 1000 steps with 8000 atoms Performance: 0.716 ns/day, 33.541 hours/ns, 8.282 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.08 | 119.08 | 119.08 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20094 | 0.20094 | 0.20094 | 0.0 | 0.17 Output | 0.00022767 | 0.00022767 | 0.00022767 | 0.0 | 0.00 Modify | 1.3102 | 1.3102 | 1.3102 | 0.0 | 1.09 Other | | 0.1583 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367996.0 ave 367996 max 367996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367996 Ave neighs/atom = 45.999500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.050017960325, Press = 1.83556008011189 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -30271.835 -30271.835 -30539.194 -30539.194 258.58002 258.58002 182250.07 182250.07 -362.72116 -362.72116 25000 -30279.086 -30279.086 -30535.415 -30535.415 247.91221 247.91221 182270.9 182270.9 -624.98143 -624.98143 Loop time of 120.769 on 1 procs for 1000 steps with 8000 atoms Performance: 0.715 ns/day, 33.547 hours/ns, 8.280 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.1 | 119.1 | 119.1 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19934 | 0.19934 | 0.19934 | 0.0 | 0.17 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 1.3086 | 1.3086 | 1.3086 | 0.0 | 1.08 Other | | 0.1587 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.008125317691, Press = 0.973748009966577 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -30279.086 -30279.086 -30535.415 -30535.415 247.91221 247.91221 182270.9 182270.9 -624.98143 -624.98143 26000 -30275.585 -30275.585 -30540.849 -30540.849 256.55268 256.55268 182263.12 182263.12 -450.38255 -450.38255 Loop time of 128.306 on 1 procs for 1000 steps with 8000 atoms Performance: 0.673 ns/day, 35.641 hours/ns, 7.794 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 | 126.51 | 126.51 | 126.51 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21009 | 0.21009 | 0.21009 | 0.0 | 0.16 Output | 0.00023778 | 0.00023778 | 0.00023778 | 0.0 | 0.00 Modify | 1.4209 | 1.4209 | 1.4209 | 0.0 | 1.11 Other | | 0.1668 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367998.0 ave 367998 max 367998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367998 Ave neighs/atom = 45.999750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.975307868795, Press = 0.557954127957422 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -30275.585 -30275.585 -30540.849 -30540.849 256.55268 256.55268 182263.12 182263.12 -450.38255 -450.38255 27000 -30271.615 -30271.615 -30532.682 -30532.682 252.49458 252.49458 182287.34 182287.34 -624.31855 -624.31855 Loop time of 143.379 on 1 procs for 1000 steps with 8000 atoms Performance: 0.603 ns/day, 39.827 hours/ns, 6.975 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.33 | 141.33 | 141.33 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23391 | 0.23391 | 0.23391 | 0.0 | 0.16 Output | 0.00032404 | 0.00032404 | 0.00032404 | 0.0 | 0.00 Modify | 1.6278 | 1.6278 | 1.6278 | 0.0 | 1.14 Other | | 0.1825 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367996.0 ave 367996 max 367996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367996 Ave neighs/atom = 45.999500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.950796106052, Press = 0.659920439429283 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -30271.615 -30271.615 -30532.682 -30532.682 252.49458 252.49458 182287.34 182287.34 -624.31855 -624.31855 28000 -30271.904 -30271.904 -30537.115 -30537.115 256.50278 256.50278 182209.68 182209.68 -267.3497 -267.3497 Loop time of 143.048 on 1 procs for 1000 steps with 8000 atoms Performance: 0.604 ns/day, 39.735 hours/ns, 6.991 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.96 | 140.96 | 140.96 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2389 | 0.2389 | 0.2389 | 0.0 | 0.17 Output | 0.00031446 | 0.00031446 | 0.00031446 | 0.0 | 0.00 Modify | 1.6585 | 1.6585 | 1.6585 | 0.0 | 1.16 Other | | 0.186 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.964358995194, Press = 0.744966462670184 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -30271.904 -30271.904 -30537.115 -30537.115 256.50278 256.50278 182209.68 182209.68 -267.3497 -267.3497 29000 -30276.401 -30276.401 -30534.736 -30534.736 249.85192 249.85192 182262.36 182262.36 -507.6469 -507.6469 Loop time of 143.376 on 1 procs for 1000 steps with 8000 atoms Performance: 0.603 ns/day, 39.827 hours/ns, 6.975 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 | 141.3 | 141.3 | 141.3 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23724 | 0.23724 | 0.23724 | 0.0 | 0.17 Output | 0.00031098 | 0.00031098 | 0.00031098 | 0.0 | 0.00 Modify | 1.6512 | 1.6512 | 1.6512 | 0.0 | 1.15 Other | | 0.1847 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.975970648373, Press = 0.33543536057986 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -30276.401 -30276.401 -30534.736 -30534.736 249.85192 249.85192 182262.36 182262.36 -507.6469 -507.6469 30000 -30275.523 -30275.523 -30534.273 -30534.273 250.25293 250.25293 182183.62 182183.62 -130.38988 -130.38988 Loop time of 125.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.691 ns/day, 34.756 hours/ns, 7.992 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.36 | 123.36 | 123.36 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21796 | 0.21796 | 0.21796 | 0.0 | 0.17 Output | 0.00023278 | 0.00023278 | 0.00023278 | 0.0 | 0.00 Modify | 1.3823 | 1.3823 | 1.3823 | 0.0 | 1.10 Other | | 0.1624 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367998.0 ave 367998 max 367998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367998 Ave neighs/atom = 45.999750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.970238226362, Press = 0.404178736107357 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -30275.523 -30275.523 -30534.273 -30534.273 250.25293 250.25293 182183.62 182183.62 -130.38988 -130.38988 31000 -30272.288 -30272.288 -30532.667 -30532.667 251.82868 251.82868 182187.33 182187.33 -197.366 -197.366 Loop time of 121.958 on 1 procs for 1000 steps with 8000 atoms Performance: 0.708 ns/day, 33.877 hours/ns, 8.200 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.25 | 120.25 | 120.25 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21351 | 0.21351 | 0.21351 | 0.0 | 0.18 Output | 0.00023095 | 0.00023095 | 0.00023095 | 0.0 | 0.00 Modify | 1.3345 | 1.3345 | 1.3345 | 0.0 | 1.09 Other | | 0.1592 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367998.0 ave 367998 max 367998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367998 Ave neighs/atom = 45.999750 Neighbor list builds = 0 Dangerous builds = 0 182138.391804633 LAMMPS calculation completed