LAMMPS (23 Jun 2022) 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 0 0) 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 0 0) to (56.580326 56.580326 56.580326) create_atoms CPU = 0.008 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_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 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -30455.539 -30455.539 -30800 -30800 333.15 333.15 181132.48 181132.48 2031.2481 2031.2481 1000 -30080.453 -30080.453 -30453.15 -30453.15 360.45903 360.45903 182553.75 182553.75 -590.09168 -590.09168 Loop time of 126.749 on 1 procs for 1000 steps with 8000 atoms Performance: 0.682 ns/day, 35.208 hours/ns, 7.890 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 | 124.99 | 124.99 | 124.99 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20873 | 0.20873 | 0.20873 | 0.0 | 0.16 Output | 0.0002927 | 0.0002927 | 0.0002927 | 0.0 | 0.00 Modify | 1.3876 | 1.3876 | 1.3876 | 0.0 | 1.09 Other | | 0.1654 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -30080.453 -30080.453 -30453.15 -30453.15 360.45903 360.45903 182553.75 182553.75 -590.09168 -590.09168 2000 -30116.915 -30116.915 -30466.053 -30466.053 337.67401 337.67401 182500.36 182500.36 -315.40415 -315.40415 Loop time of 122.555 on 1 procs for 1000 steps with 8000 atoms Performance: 0.705 ns/day, 34.043 hours/ns, 8.160 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 | 120.89 | 120.89 | 120.89 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20574 | 0.20574 | 0.20574 | 0.0 | 0.17 Output | 0.00028459 | 0.00028459 | 0.00028459 | 0.0 | 0.00 Modify | 1.2993 | 1.2993 | 1.2993 | 0.0 | 1.06 Other | | 0.1594 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367972 ave 367972 max 367972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367972 Ave neighs/atom = 45.9965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -30116.915 -30116.915 -30466.053 -30466.053 337.67401 337.67401 182500.36 182500.36 -315.40415 -315.40415 3000 -30097.289 -30097.289 -30445.512 -30445.512 336.78813 336.78813 182437.48 182437.48 126.60782 126.60782 Loop time of 122.411 on 1 procs for 1000 steps with 8000 atoms Performance: 0.706 ns/day, 34.003 hours/ns, 8.169 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 | 120.75 | 120.75 | 120.75 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20284 | 0.20284 | 0.20284 | 0.0 | 0.17 Output | 0.00028167 | 0.00028167 | 0.00028167 | 0.0 | 0.00 Modify | 1.2957 | 1.2957 | 1.2957 | 0.0 | 1.06 Other | | 0.1598 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367966 ave 367966 max 367966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367966 Ave neighs/atom = 45.99575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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) = 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 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 143.366 on 1 procs for 1000 steps with 8000 atoms Performance: 0.603 ns/day, 39.824 hours/ns, 6.975 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.33 | 141.33 | 141.33 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23428 | 0.23428 | 0.23428 | 0.0 | 0.16 Output | 0.00036269 | 0.00036269 | 0.00036269 | 0.0 | 0.00 Modify | 1.618 | 1.618 | 1.618 | 0.0 | 1.13 Other | | 0.1856 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367982 ave 367982 max 367982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367982 Ave neighs/atom = 45.99775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 143.163 on 1 procs for 1000 steps with 8000 atoms Performance: 0.604 ns/day, 39.768 hours/ns, 6.985 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 | 141.11 | 141.11 | 141.11 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2364 | 0.2364 | 0.2364 | 0.0 | 0.17 Output | 0.00028922 | 0.00028922 | 0.00028922 | 0.0 | 0.00 Modify | 1.6255 | 1.6255 | 1.6255 | 0.0 | 1.14 Other | | 0.1861 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367980 ave 367980 max 367980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367980 Ave neighs/atom = 45.9975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 318.451136050739, Press = 172.121151863541 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 143.58 on 1 procs for 1000 steps with 8000 atoms Performance: 0.602 ns/day, 39.883 hours/ns, 6.965 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 | 141.51 | 141.51 | 141.51 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23075 | 0.23075 | 0.23075 | 0.0 | 0.16 Output | 0.00033275 | 0.00033275 | 0.00033275 | 0.0 | 0.00 Modify | 1.6543 | 1.6543 | 1.6543 | 0.0 | 1.15 Other | | 0.1837 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367986 ave 367986 max 367986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367986 Ave neighs/atom = 45.99825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.109581457967, Press = 23.8072788156089 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 143.556 on 1 procs for 1000 steps with 8000 atoms Performance: 0.602 ns/day, 39.877 hours/ns, 6.966 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 | 141.47 | 141.47 | 141.47 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23392 | 0.23392 | 0.23392 | 0.0 | 0.16 Output | 0.00034742 | 0.00034742 | 0.00034742 | 0.0 | 0.00 Modify | 1.6686 | 1.6686 | 1.6686 | 0.0 | 1.16 Other | | 0.184 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367994 ave 367994 max 367994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367994 Ave neighs/atom = 45.99925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.390635343386, Press = 5.00811094910643 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 143.333 on 1 procs for 1000 steps with 8000 atoms Performance: 0.603 ns/day, 39.815 hours/ns, 6.977 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 | 141.17 | 141.17 | 141.17 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23907 | 0.23907 | 0.23907 | 0.0 | 0.17 Output | 0.00024793 | 0.00024793 | 0.00024793 | 0.0 | 0.00 Modify | 1.7318 | 1.7318 | 1.7318 | 0.0 | 1.21 Other | | 0.1903 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367988 ave 367988 max 367988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367988 Ave neighs/atom = 45.9985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.22306516893, Press = 5.8764016623192 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 143.312 on 1 procs for 1000 steps with 8000 atoms Performance: 0.603 ns/day, 39.809 hours/ns, 6.978 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 | 141.21 | 141.21 | 141.21 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2362 | 0.2362 | 0.2362 | 0.0 | 0.16 Output | 0.00030685 | 0.00030685 | 0.00030685 | 0.0 | 0.00 Modify | 1.681 | 1.681 | 1.681 | 0.0 | 1.17 Other | | 0.1863 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367982 ave 367982 max 367982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367982 Ave neighs/atom = 45.99775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.165308834127, Press = 0.951668158442429 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 143.388 on 1 procs for 1000 steps with 8000 atoms Performance: 0.603 ns/day, 39.830 hours/ns, 6.974 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 | 141.26 | 141.26 | 141.26 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2368 | 0.2368 | 0.2368 | 0.0 | 0.17 Output | 0.00029719 | 0.00029719 | 0.00029719 | 0.0 | 0.00 Modify | 1.6986 | 1.6986 | 1.6986 | 0.0 | 1.18 Other | | 0.1886 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367974 ave 367974 max 367974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367974 Ave neighs/atom = 45.99675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.163020067734, Press = -0.284875059437439 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 124.811 on 1 procs for 1000 steps with 8000 atoms Performance: 0.692 ns/day, 34.670 hours/ns, 8.012 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 | 123.06 | 123.06 | 123.06 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21259 | 0.21259 | 0.21259 | 0.0 | 0.17 Output | 0.00024551 | 0.00024551 | 0.00024551 | 0.0 | 0.00 Modify | 1.3784 | 1.3784 | 1.3784 | 0.0 | 1.10 Other | | 0.162 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367988 ave 367988 max 367988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367988 Ave neighs/atom = 45.9985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.257900902895, Press = 2.04123314901614 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 132.817 on 1 procs for 1000 steps with 8000 atoms Performance: 0.651 ns/day, 36.894 hours/ns, 7.529 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.92 | 130.92 | 130.92 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22227 | 0.22227 | 0.22227 | 0.0 | 0.17 Output | 0.00024569 | 0.00024569 | 0.00024569 | 0.0 | 0.00 Modify | 1.5025 | 1.5025 | 1.5025 | 0.0 | 1.13 Other | | 0.1742 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367988 ave 367988 max 367988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367988 Ave neighs/atom = 45.9985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.274634726435, Press = 0.630570117659724 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 143.548 on 1 procs for 1000 steps with 8000 atoms Performance: 0.602 ns/day, 39.874 hours/ns, 6.966 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 | 141.44 | 141.44 | 141.44 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23669 | 0.23669 | 0.23669 | 0.0 | 0.16 Output | 0.00024666 | 0.00024666 | 0.00024666 | 0.0 | 0.00 Modify | 1.6821 | 1.6821 | 1.6821 | 0.0 | 1.17 Other | | 0.1867 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367980 ave 367980 max 367980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367980 Ave neighs/atom = 45.9975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.268049735697, Press = 1.25675630794951 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 144.224 on 1 procs for 1000 steps with 8000 atoms Performance: 0.599 ns/day, 40.062 hours/ns, 6.934 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 | 142.07 | 142.07 | 142.07 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2393 | 0.2393 | 0.2393 | 0.0 | 0.17 Output | 0.00037361 | 0.00037361 | 0.00037361 | 0.0 | 0.00 Modify | 1.7263 | 1.7263 | 1.7263 | 0.0 | 1.20 Other | | 0.1919 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367978 ave 367978 max 367978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367978 Ave neighs/atom = 45.99725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.230541846589, Press = -1.03424959566518 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 182167.18 182167.18 814.78561 814.78561 Loop time of 144.197 on 1 procs for 1000 steps with 8000 atoms Performance: 0.599 ns/day, 40.055 hours/ns, 6.935 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 | 142.04 | 142.04 | 142.04 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24087 | 0.24087 | 0.24087 | 0.0 | 0.17 Output | 0.00024644 | 0.00024644 | 0.00024644 | 0.0 | 0.00 Modify | 1.7238 | 1.7238 | 1.7238 | 0.0 | 1.20 Other | | 0.1907 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367978 ave 367978 max 367978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367978 Ave neighs/atom = 45.99725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.178025153931, Press = 0.941861025898818 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -30144.914 -30144.914 -30467.381 -30467.381 311.878 311.878 182167.18 182167.18 814.78561 814.78561 16000 -30148.254 -30148.254 -30468.563 -30468.563 309.79071 309.79071 182634.52 182634.52 -1114.5789 -1114.5789 Loop time of 143.773 on 1 procs for 1000 steps with 8000 atoms Performance: 0.601 ns/day, 39.937 hours/ns, 6.955 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 | 141.66 | 141.66 | 141.66 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23881 | 0.23881 | 0.23881 | 0.0 | 0.17 Output | 0.00029369 | 0.00029369 | 0.00029369 | 0.0 | 0.00 Modify | 1.6899 | 1.6899 | 1.6899 | 0.0 | 1.18 Other | | 0.1875 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367988 ave 367988 max 367988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367988 Ave neighs/atom = 45.9985 Neighbor list builds = 0 Dangerous builds = 0 182378.28228056 LAMMPS calculation completed 200102 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 137.898 on 1 procs for 1000 steps with 8000 atoms Performance: 0.627 ns/day, 38.305 hours/ns, 7.252 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 | 135.94 | 135.94 | 135.94 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.223 | 0.223 | 0.223 | 0.0 | 0.16 Output | 0.00031942 | 0.00031942 | 0.00031942 | 0.0 | 0.00 Modify | 1.5548 | 1.5548 | 1.5548 | 0.0 | 1.13 Other | | 0.1773 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367986 ave 367986 max 367986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367986 Ave neighs/atom = 45.99825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.902822524612, Press = 0.566441252146255 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -30109.085 -30109.085 -30453.158 -30453.158 332.77474 332.77474 182354.16 182354.16 408.73719 408.73719 18000 -30095.614 -30095.614 -30443.823 -30443.823 336.77436 336.77436 182669.8 182669.8 -738.79716 -738.79716 Loop time of 121.308 on 1 procs for 1000 steps with 8000 atoms Performance: 0.712 ns/day, 33.697 hours/ns, 8.244 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 | 119.63 | 119.63 | 119.63 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19892 | 0.19892 | 0.19892 | 0.0 | 0.16 Output | 0.00023884 | 0.00023884 | 0.00023884 | 0.0 | 0.00 Modify | 1.3214 | 1.3214 | 1.3214 | 0.0 | 1.09 Other | | 0.1587 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367990 ave 367990 max 367990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367990 Ave neighs/atom = 45.99875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.943657459171, Press = 1.35528252191481 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -30095.614 -30095.614 -30443.823 -30443.823 336.77436 336.77436 182669.8 182669.8 -738.79716 -738.79716 19000 -30103.998 -30103.998 -30449.637 -30449.637 334.28962 334.28962 182601.83 182601.83 -573.19695 -573.19695 Loop time of 124.254 on 1 procs for 1000 steps with 8000 atoms Performance: 0.695 ns/day, 34.515 hours/ns, 8.048 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 | 122.53 | 122.53 | 122.53 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20081 | 0.20081 | 0.20081 | 0.0 | 0.16 Output | 0.00033243 | 0.00033243 | 0.00033243 | 0.0 | 0.00 Modify | 1.3555 | 1.3555 | 1.3555 | 0.0 | 1.09 Other | | 0.1624 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367960 ave 367960 max 367960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367960 Ave neighs/atom = 45.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.956971345514, Press = -1.03801925383764 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -30103.998 -30103.998 -30449.637 -30449.637 334.28962 334.28962 182601.83 182601.83 -573.19695 -573.19695 20000 -30105.468 -30105.468 -30449.629 -30449.629 332.85963 332.85963 182404.37 182404.37 230.63095 230.63095 Loop time of 144.161 on 1 procs for 1000 steps with 8000 atoms Performance: 0.599 ns/day, 40.045 hours/ns, 6.937 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 | 142.04 | 142.04 | 142.04 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23247 | 0.23247 | 0.23247 | 0.0 | 0.16 Output | 0.00037047 | 0.00037047 | 0.00037047 | 0.0 | 0.00 Modify | 1.7022 | 1.7022 | 1.7022 | 0.0 | 1.18 Other | | 0.1904 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367970 ave 367970 max 367970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367970 Ave neighs/atom = 45.99625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.957848755092, Press = -0.885122244312196 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -30105.468 -30105.468 -30449.629 -30449.629 332.85963 332.85963 182404.37 182404.37 230.63095 230.63095 21000 -30103.785 -30103.785 -30447.702 -30447.702 332.6231 332.6231 182440.75 182440.75 78.084349 78.084349 Loop time of 143.732 on 1 procs for 1000 steps with 8000 atoms Performance: 0.601 ns/day, 39.926 hours/ns, 6.957 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 | 141.57 | 141.57 | 141.57 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23646 | 0.23646 | 0.23646 | 0.0 | 0.16 Output | 0.00025312 | 0.00025312 | 0.00025312 | 0.0 | 0.00 Modify | 1.7277 | 1.7277 | 1.7277 | 0.0 | 1.20 Other | | 0.1933 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367990 ave 367990 max 367990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367990 Ave neighs/atom = 45.99875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917501487842, Press = 0.869521112707044 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -30103.785 -30103.785 -30447.702 -30447.702 332.6231 332.6231 182440.75 182440.75 78.084349 78.084349 22000 -30102.502 -30102.502 -30450.528 -30450.528 336.59847 336.59847 182611.91 182611.91 -649.92052 -649.92052 Loop time of 142.386 on 1 procs for 1000 steps with 8000 atoms Performance: 0.607 ns/day, 39.552 hours/ns, 7.023 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 | 140.3 | 140.3 | 140.3 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23147 | 0.23147 | 0.23147 | 0.0 | 0.16 Output | 0.00032905 | 0.00032905 | 0.00032905 | 0.0 | 0.00 Modify | 1.6643 | 1.6643 | 1.6643 | 0.0 | 1.17 Other | | 0.1877 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367968 ave 367968 max 367968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367968 Ave neighs/atom = 45.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923463246812, Press = 0.231227673864836 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -30102.502 -30102.502 -30450.528 -30450.528 336.59847 336.59847 182611.91 182611.91 -649.92052 -649.92052 23000 -30109.599 -30109.599 -30455.488 -30455.488 334.53043 334.53043 182446.73 182446.73 27.056379 27.056379 Loop time of 134 on 1 procs for 1000 steps with 8000 atoms Performance: 0.645 ns/day, 37.222 hours/ns, 7.463 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 | 132.04 | 132.04 | 132.04 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21959 | 0.21959 | 0.21959 | 0.0 | 0.16 Output | 0.00024273 | 0.00024273 | 0.00024273 | 0.0 | 0.00 Modify | 1.5615 | 1.5615 | 1.5615 | 0.0 | 1.17 Other | | 0.1794 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367966 ave 367966 max 367966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367966 Ave neighs/atom = 45.99575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.875675134013, Press = -0.670362494229002 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -30109.599 -30109.599 -30455.488 -30455.488 334.53043 334.53043 182446.73 182446.73 27.056379 27.056379 24000 -30107.003 -30107.003 -30454.732 -30454.732 336.31068 336.31068 182368.13 182368.13 354.00526 354.00526 Loop time of 121.724 on 1 procs for 1000 steps with 8000 atoms Performance: 0.710 ns/day, 33.812 hours/ns, 8.215 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 | 120.03 | 120.03 | 120.03 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20037 | 0.20037 | 0.20037 | 0.0 | 0.16 Output | 0.00024288 | 0.00024288 | 0.00024288 | 0.0 | 0.00 Modify | 1.3306 | 1.3306 | 1.3306 | 0.0 | 1.09 Other | | 0.1587 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367986 ave 367986 max 367986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367986 Ave neighs/atom = 45.99825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.901800548622, Press = -0.312891910608996 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -30107.003 -30107.003 -30454.732 -30454.732 336.31068 336.31068 182368.13 182368.13 354.00526 354.00526 25000 -30096.69 -30096.69 -30445.326 -30445.326 337.18774 337.18774 182473.09 182473.09 -16.617411 -16.617411 Loop time of 124.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.695 ns/day, 34.533 hours/ns, 8.044 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 | 122.58 | 122.58 | 122.58 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20681 | 0.20681 | 0.20681 | 0.0 | 0.17 Output | 0.00024201 | 0.00024201 | 0.00024201 | 0.0 | 0.00 Modify | 1.3688 | 1.3688 | 1.3688 | 0.0 | 1.10 Other | | 0.1622 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367980 ave 367980 max 367980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367980 Ave neighs/atom = 45.9975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.981804142765, Press = 1.94654676665673 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -30096.69 -30096.69 -30445.326 -30445.326 337.18774 337.18774 182473.09 182473.09 -16.617411 -16.617411 26000 -30097.625 -30097.625 -30451.787 -30451.787 342.53269 342.53269 182485.4 182485.4 -6.1114372 -6.1114372 Loop time of 122.856 on 1 procs for 1000 steps with 8000 atoms Performance: 0.703 ns/day, 34.127 hours/ns, 8.140 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 | 121.15 | 121.15 | 121.15 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20515 | 0.20515 | 0.20515 | 0.0 | 0.17 Output | 0.00024061 | 0.00024061 | 0.00024061 | 0.0 | 0.00 Modify | 1.3461 | 1.3461 | 1.3461 | 0.0 | 1.10 Other | | 0.1592 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367984 ave 367984 max 367984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367984 Ave neighs/atom = 45.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.102080653157, Press = -0.607553797654115 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -30097.625 -30097.625 -30451.787 -30451.787 342.53269 342.53269 182485.4 182485.4 -6.1114372 -6.1114372 27000 -30104.966 -30104.966 -30453.724 -30453.724 337.30536 337.30536 182365.09 182365.09 384.20161 384.20161 Loop time of 143.087 on 1 procs for 1000 steps with 8000 atoms Performance: 0.604 ns/day, 39.746 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 | 141.03 | 141.03 | 141.03 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23078 | 0.23078 | 0.23078 | 0.0 | 0.16 Output | 0.00024616 | 0.00024616 | 0.00024616 | 0.0 | 0.00 Modify | 1.6439 | 1.6439 | 1.6439 | 0.0 | 1.15 Other | | 0.1844 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367990 ave 367990 max 367990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367990 Ave neighs/atom = 45.99875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.121489149831, Press = -0.248971902826743 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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/occasioributes: 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 122.968 on 1 procs for 1000 steps with 8000 atoms Performance: 0.703 ns/day, 34.158 hours/ns, 8.132 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 | 121.24 | 121.24 | 121.24 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21207 | 0.21207 | 0.21207 | 0.0 | 0.17 Output | 0.00023617 | 0.00023617 | 0.00023617 | 0.0 | 0.00 Modify | 1.3515 | 1.3515 | 1.3515 | 0.0 | 1.10 Other | | 0.1596 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.964358995194, Press = 0.744966462670184 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 143.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.601 ns/day, 39.942 hours/ns, 6.955 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 | 141.68 | 141.68 | 141.68 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23932 | 0.23932 | 0.23932 | 0.0 | 0.17 Output | 0.00025815 | 0.00025815 | 0.00025815 | 0.0 | 0.00 Modify | 1.6836 | 1.6836 | 1.6836 | 0.0 | 1.17 Other | | 0.1859 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.975970648373, Press = 0.33543536057986 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 142.062 on 1 procs for 1000 steps with 8000 atoms Performance: 0.608 ns/day, 39.462 hours/ns, 7.039 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 | 139.99 | 139.99 | 139.99 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23674 | 0.23674 | 0.23674 | 0.0 | 0.17 Output | 0.00030337 | 0.00030337 | 0.00030337 | 0.0 | 0.00 Modify | 1.6504 | 1.6504 | 1.6504 | 0.0 | 1.16 Other | | 0.1864 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367998 ave 367998 max 367998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367998 Ave neighs/atom = 45.99975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.970238226362, Press = 0.404178736107357 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 142.884 on 1 procs for 1000 steps with 8000 atoms Performance: 0.605 ns/day, 39.690 hours/ns, 6.999 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 | 140.83 | 140.83 | 140.83 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23547 | 0.23547 | 0.23547 | 0.0 | 0.16 Output | 0.00024011 | 0.00024011 | 0.00024011 | 0.0 | 0.00 Modify | 1.6368 | 1.6368 | 1.6368 | 0.0 | 1.15 Other | | 0.1832 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367998 ave 367998 max 367998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367998 Ave neighs/atom = 45.99975 Neighbor list builds = 0 Dangerous builds = 0 182138.391804633 LAMMPS calculation completed