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 = 4.9497475 4.9497475 4.9497475 Created orthogonal box = (0 0 0) to (49.497475 49.497475 49.497475) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (49.497475 49.497475 49.497475) create_atoms CPU = 0.004 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 121268.812771005 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_019208265157_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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8029.1439 -8029.1439 -8160 -8160 253.15 253.15 121268.81 121268.81 1152.5618 1152.5618 1000 -7880.5102 -7880.5102 -8022.472 -8022.472 274.63472 274.63472 123764.56 123764.56 508.08101 508.08101 Loop time of 282.78 on 1 procs for 1000 steps with 4000 atoms Performance: 0.306 ns/day, 78.550 hours/ns, 3.536 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 | 281.73 | 281.73 | 281.73 | 0.0 | 99.63 Neigh | 0.085449 | 0.085449 | 0.085449 | 0.0 | 0.03 Comm | 0.14819 | 0.14819 | 0.14819 | 0.0 | 0.05 Output | 0.00023459 | 0.00023459 | 0.00023459 | 0.0 | 0.00 Modify | 0.72062 | 0.72062 | 0.72062 | 0.0 | 0.25 Other | | 0.09924 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4927 ave 4927 max 4927 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: 217784 ave 217784 max 217784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217784 Ave neighs/atom = 54.446 Neighbor list builds = 2 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.229 | 4.229 | 4.229 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7880.5102 -7880.5102 -8022.472 -8022.472 274.63472 274.63472 123764.56 123764.56 508.08101 508.08101 2000 -7890.6261 -7890.6261 -8023.1052 -8023.1052 256.28981 256.28981 123919.16 123919.16 -66.556789 -66.556789 Loop time of 285.477 on 1 procs for 1000 steps with 4000 atoms Performance: 0.303 ns/day, 79.299 hours/ns, 3.503 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 | 284.39 | 284.39 | 284.39 | 0.0 | 99.62 Neigh | 0.12122 | 0.12122 | 0.12122 | 0.0 | 0.04 Comm | 0.13816 | 0.13816 | 0.13816 | 0.0 | 0.05 Output | 0.00026236 | 0.00026236 | 0.00026236 | 0.0 | 0.00 Modify | 0.72263 | 0.72263 | 0.72263 | 0.0 | 0.25 Other | | 0.09995 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4875 ave 4875 max 4875 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: 217998 ave 217998 max 217998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217998 Ave neighs/atom = 54.4995 Neighbor list builds = 3 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.229 | 4.229 | 4.229 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7890.6261 -7890.6261 -8023.1052 -8023.1052 256.28981 256.28981 123919.16 123919.16 -66.556789 -66.556789 3000 -7884.5478 -7884.5478 -8018.4232 -8018.4232 258.99109 258.99109 124082.67 124082.67 -294.57559 -294.57559 Loop time of 265.597 on 1 procs for 1000 steps with 4000 atoms Performance: 0.325 ns/day, 73.777 hours/ns, 3.765 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 | 264.69 | 264.69 | 264.69 | 0.0 | 99.66 Neigh | 0.039212 | 0.039212 | 0.039212 | 0.0 | 0.01 Comm | 0.1285 | 0.1285 | 0.1285 | 0.0 | 0.05 Output | 0.00022515 | 0.00022515 | 0.00022515 | 0.0 | 0.00 Modify | 0.64397 | 0.64397 | 0.64397 | 0.0 | 0.24 Other | | 0.09607 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4972 ave 4972 max 4972 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: 217812 ave 217812 max 217812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217812 Ave neighs/atom = 54.453 Neighbor list builds = 1 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.229 | 4.229 | 4.229 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7884.5478 -7884.5478 -8018.4232 -8018.4232 258.99109 258.99109 124082.67 124082.67 -294.57559 -294.57559 4000 -7893.1713 -7893.1713 -8020.6732 -8020.6732 246.66104 246.66104 123936.33 123936.33 35.411276 35.411276 Loop time of 265.253 on 1 procs for 1000 steps with 4000 atoms Performance: 0.326 ns/day, 73.681 hours/ns, 3.770 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.31 | 264.31 | 264.31 | 0.0 | 99.65 Neigh | 0.078404 | 0.078404 | 0.078404 | 0.0 | 0.03 Comm | 0.12792 | 0.12792 | 0.12792 | 0.0 | 0.05 Output | 0.00023307 | 0.00023307 | 0.00023307 | 0.0 | 0.00 Modify | 0.63868 | 0.63868 | 0.63868 | 0.0 | 0.24 Other | | 0.09609 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4950 ave 4950 max 4950 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: 217534 ave 217534 max 217534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217534 Ave neighs/atom = 54.3835 Neighbor list builds = 2 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.229 | 4.229 | 4.229 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7893.1713 -7893.1713 -8020.6732 -8020.6732 246.66104 246.66104 123936.33 123936.33 35.411276 35.411276 5000 -7888.0426 -7888.0426 -8021.9931 -8021.9931 259.13633 259.13633 123983.25 123983.25 -143.41619 -143.41619 Loop time of 263.863 on 1 procs for 1000 steps with 4000 atoms Performance: 0.327 ns/day, 73.295 hours/ns, 3.790 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 | 263 | 263 | 263 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12217 | 0.12217 | 0.12217 | 0.0 | 0.05 Output | 0.00019222 | 0.00019222 | 0.00019222 | 0.0 | 0.00 Modify | 0.64183 | 0.64183 | 0.64183 | 0.0 | 0.24 Other | | 0.09685 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4877 ave 4877 max 4877 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: 217892 ave 217892 max 217892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217892 Ave neighs/atom = 54.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 260.508432197239, Press = -84.3656504184959 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.229 | 4.229 | 4.229 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7888.0426 -7888.0426 -8021.9931 -8021.9931 259.13633 259.13633 123983.25 123983.25 -143.41619 -143.41619 6000 -7897.2853 -7897.2853 -8025.9138 -8025.9138 248.84048 248.84048 123844.35 123844.35 55.72864 55.72864 Loop time of 265.023 on 1 procs for 1000 steps with 4000 atoms Performance: 0.326 ns/day, 73.618 hours/ns, 3.773 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 | 264.06 | 264.06 | 264.06 | 0.0 | 99.64 Neigh | 0.078412 | 0.078412 | 0.078412 | 0.0 | 0.03 Comm | 0.12536 | 0.12536 | 0.12536 | 0.0 | 0.05 Output | 0.0001891 | 0.0001891 | 0.0001891 | 0.0 | 0.00 Modify | 0.6659 | 0.6659 | 0.6659 | 0.0 | 0.25 Other | | 0.09603 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4950 ave 4950 max 4950 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: 217634 ave 217634 max 217634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217634 Ave neighs/atom = 54.4085 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 253.637289266363, Press = 1.16531152182517 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.229 | 4.229 | 4.229 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7897.2853 -7897.2853 -8025.9138 -8025.9138 248.84048 248.84048 123844.35 123844.35 55.72864 55.72864 7000 -7893.2456 -7893.2456 -8024.2388 -8024.2388 253.41516 253.41516 123807.25 123807.25 297.3166 297.3166 Loop time of 265.127 on 1 procs for 1000 steps with 4000 atoms Performance: 0.326 ns/day, 73.646 hours/ns, 3.772 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 | 264.16 | 264.16 | 264.16 | 0.0 | 99.64 Neigh | 0.078382 | 0.078382 | 0.078382 | 0.0 | 0.03 Comm | 0.12692 | 0.12692 | 0.12692 | 0.0 | 0.05 Output | 0.00019082 | 0.00019082 | 0.00019082 | 0.0 | 0.00 Modify | 0.66491 | 0.66491 | 0.66491 | 0.0 | 0.25 Other | | 0.09583 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4912 ave 4912 max 4912 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: 217834 ave 217834 max 217834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217834 Ave neighs/atom = 54.4585 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 253.269036131418, Press = -8.14426411129032 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.229 | 4.229 | 4.229 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7893.2456 -7893.2456 -8024.2388 -8024.2388 253.41516 253.41516 123807.25 123807.25 297.3166 297.3166 8000 -7893.5497 -7893.5497 -8022.2824 -8022.2824 249.04212 249.04212 124110.51 124110.51 -700.97774 -700.97774 Loop time of 265.011 on 1 procs for 1000 steps with 4000 atoms Performance: 0.326 ns/day, 73.614 hours/ns, 3.773 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 | 264 | 264 | 264 | 0.0 | 99.62 Neigh | 0.11754 | 0.11754 | 0.11754 | 0.0 | 0.04 Comm | 0.12846 | 0.12846 | 0.12846 | 0.0 | 0.05 Output | 0.00019144 | 0.00019144 | 0.00019144 | 0.0 | 0.00 Modify | 0.66418 | 0.66418 | 0.66418 | 0.0 | 0.25 Other | | 0.09585 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939 ave 4939 max 4939 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: 217694 ave 217694 max 217694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217694 Ave neighs/atom = 54.4235 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.290671406237, Press = 1.22841559119096 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.229 | 4.229 | 4.229 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7893.5497 -7893.5497 -8022.2824 -8022.2824 249.04212 249.04212 124110.51 124110.51 -700.97774 -700.97774 9000 -7898.2433 -7898.2433 -8026.6057 -8026.6057 248.32582 248.32582 123718.72 123718.72 471.60979 471.60979 Loop time of 265.699 on 1 procs for 1000 steps with 4000 atoms Performance: 0.325 ns/day, 73.805 hours/ns, 3.764 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 | 264.69 | 264.69 | 264.69 | 0.0 | 99.62 Neigh | 0.11731 | 0.11731 | 0.11731 | 0.0 | 0.04 Comm | 0.12765 | 0.12765 | 0.12765 | 0.0 | 0.05 Output | 0.00019074 | 0.00019074 | 0.00019074 | 0.0 | 0.00 Modify | 0.66505 | 0.66505 | 0.66505 | 0.0 | 0.25 Other | | 0.095 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4875 ave 4875 max 4875 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: 217454 ave 217454 max 217454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217454 Ave neighs/atom = 54.3635 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.10671058896, Press = 1.30227711766854 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7898.2433 -7898.2433 -8026.6057 -8026.6057 248.32582 248.32582 123718.72 123718.72 471.60979 471.60979 10000 -7899.8281 -7899.8281 -8028.6595 -8028.6595 249.23316 249.23316 123895.1 123895.1 -297.51987 -297.51987 Loop time of 264.927 on 1 procs for 1000 steps with 4000 atoms Performance: 0.326 ns/day, 73.591 hours/ns, 3.775 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 | 263.96 | 263.96 | 263.96 | 0.0 | 99.64 Neigh | 0.078352 | 0.078352 | 0.078352 | 0.0 | 0.03 Comm | 0.12639 | 0.12639 | 0.12639 | 0.0 | 0.05 Output | 0.00019173 | 0.00019173 | 0.00019173 | 0.0 | 0.00 Modify | 0.66421 | 0.66421 | 0.66421 | 0.0 | 0.25 Other | | 0.09611 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4955 ave 4955 max 4955 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: 217820 ave 217820 max 217820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217820 Ave neighs/atom = 54.455 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 252.985692372367, Press = -4.07240339852486 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7899.8281 -7899.8281 -8028.6595 -8028.6595 249.23316 249.23316 123895.1 123895.1 -297.51987 -297.51987 11000 -7894.6012 -7894.6012 -8024.2894 -8024.2894 250.89066 250.89066 123900.26 123900.26 8.0368174 8.0368174 Loop time of 266.405 on 1 procs for 1000 steps with 4000 atoms Performance: 0.324 ns/day, 74.001 hours/ns, 3.754 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 | 265.44 | 265.44 | 265.44 | 0.0 | 99.64 Neigh | 0.078745 | 0.078745 | 0.078745 | 0.0 | 0.03 Comm | 0.127 | 0.127 | 0.127 | 0.0 | 0.05 Output | 0.00018829 | 0.00018829 | 0.00018829 | 0.0 | 0.00 Modify | 0.66618 | 0.66618 | 0.66618 | 0.0 | 0.25 Other | | 0.09516 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4885 ave 4885 max 4885 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: 217724 ave 217724 max 217724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217724 Ave neighs/atom = 54.431 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 252.934126918984, Press = 1.00301987649537 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.229 | 4.229 | 4.229 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7894.6012 -7894.6012 -8024.2894 -8024.2894 250.89066 250.89066 123900.26 123900.26 8.0368174 8.0368174 12000 -7891.9894 -7891.9894 -8024.632 -8024.632 256.60619 256.60619 123825.66 123825.66 263.52683 263.52683 Loop time of 264.989 on 1 procs for 1000 steps with 4000 atoms Performance: 0.326 ns/day, 73.608 hours/ns, 3.774 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 | 263.99 | 263.99 | 263.99 | 0.0 | 99.62 Neigh | 0.11734 | 0.11734 | 0.11734 | 0.0 | 0.04 Comm | 0.12636 | 0.12636 | 0.12636 | 0.0 | 0.05 Output | 0.00019131 | 0.00019131 | 0.00019131 | 0.0 | 0.00 Modify | 0.66391 | 0.66391 | 0.66391 | 0.0 | 0.25 Other | | 0.09528 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4954 ave 4954 max 4954 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: 217658 ave 217658 max 217658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217658 Ave neighs/atom = 54.4145 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.108991443834, Press = -1.3495885123408 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.229 | 4.229 | 4.229 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7891.9894 -7891.9894 -8024.632 -8024.632 256.60619 256.60619 123825.66 123825.66 263.52683 263.52683 13000 -7890.4775 -7890.4775 -8022.8635 -8022.8635 256.10973 256.10973 124011.47 124011.47 -310.55245 -310.55245 Loop time of 265.068 on 1 procs for 1000 steps with 4000 atoms Performance: 0.326 ns/day, 73.630 hours/ns, 3.773 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 | 264.1 | 264.1 | 264.1 | 0.0 | 99.64 Neigh | 0.078331 | 0.078331 | 0.078331 | 0.0 | 0.03 Comm | 0.12818 | 0.12818 | 0.12818 | 0.0 | 0.05 Output | 0.00019136 | 0.00019136 | 0.00019136 | 0.0 | 0.00 Modify | 0.66446 | 0.66446 | 0.66446 | 0.0 | 0.25 Other | | 0.09597 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4966 ave 4966 max 4966 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: 217758 ave 217758 max 217758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217758 Ave neighs/atom = 54.4395 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 253.08295925091, Press = -0.625885260658585 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.229 | 4.229 | 4.229 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7890.4775 -7890.4775 -8022.8635 -8022.8635 89 336.5989 124801.27 124801.27 -139.08283 -139.08283 14000 -7801.073 -7801.073 -7976.2839 -7976.2839 338.95726 338.95726 124766.53 124766.53 179.98031 179.98031 Loop time of 259.502 on 1 procs for 1000 steps with 4000 atoms Performance: 0.333 ns/day, 72.084 hours/ns, 3.854 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.46 | 258.46 | 258.46 | 0.0 | 99.60 Neigh | 0.15781 | 0.15781 | 0.15781 | 0.0 | 0.06 Comm | 0.12981 | 0.12981 | 0.12981 | 0.0 | 0.05 Output | 0.0001948 | 0.0001948 | 0.0001948 | 0.0 | 0.00 Modify | 0.66913 | 0.66913 | 0.66913 | 0.0 | 0.26 Other | | 0.08879 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4765 ave 4765 max 4765 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: 218186 ave 218186 max 218186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218186 Ave neighs/atom = 54.5465 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.831502339839, Press = -1.27246655597901 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.227 | 4.227 | 4.227 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7801.073 -7801.073 -7976.2839 -7976.2839 338.95726 338.95726 124766.53 124766.53 179.98031 179.98031 15000 -7810.8403 -7810.8403 -7984.5057 -7984.5057 335.96748 335.96748 124553.27 124553.27 436.83926 436.83926 Loop time of 278.533 on 1 procs for 1000 steps with 4000 atoms Performance: 0.310 ns/day, 77.370 hours/ns, 3.590 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 | 277.44 | 277.44 | 277.44 | 0.0 | 99.61 Neigh | 0.12258 | 0.12258 | 0.12258 | 0.0 | 0.04 Comm | 0.13479 | 0.13479 | 0.13479 | 0.0 | 0.05 Output | 0.00024617 | 0.00024617 | 0.00024617 | 0.0 | 0.00 Modify | 0.74086 | 0.74086 | 0.74086 | 0.0 | 0.27 Other | | 0.09461 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4864 ave 4864 max 4864 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: 218334 ave 218334 max 218334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218334 Ave neighs/atom = 54.5835 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 333.793539555185, Press = -2.6382817026052 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7810.8403 -7810.8403 -7984.5057 -7984.5057 335.96748 335.96748 124553.27 124553.27 436.83926 436.83926 16000 -7810.782 -7810.782 -7982.6914 -7982.6914 332.57037 332.57037 124662.46 124662.46 84.070682 84.070682 Loop time of 304.361 on 1 procs for 1000 steps with 4000 atoms Performance: 0.284 ns/day, 84.545 hours/ns, 3.286 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 | 303.1 | 303.1 | 303.1 | 0.0 | 99.58 Neigh | 0.17117 | 0.17117 | 0.17117 | 0.0 | 0.06 Comm | 0.14701 | 0.14701 | 0.14701 | 0.0 | 0.05 Output | 0.00024415 | 0.00024415 | 0.00024415 | 0.0 | 0.00 Modify | 0.84474 | 0.84474 | 0.84474 | 0.0 | 0.28 Other | | 0.1026 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 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: 218216 ave 218216 max 218216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218216 Ave neighs/atom = 54.554 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.686166101918, Press = -3.55890179231641 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7810.782 -7810.782 -7982.6914 -7982.6914 332.57037 332.57037 124662.46 124662.46 84.070682 84.070682 17000 -7810.6275 -7810.6275 -7984.9751 -7984.9751 337.28733 337.28733 124698.96 124698.96 -156.69099 -156.69099 Loop time of 275.461 on 1 procs for 1000 steps with 4000 atoms Performance: 0.314 ns/day, 76.517 hours/ns, 3.630 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 | 274.33 | 274.33 | 274.33 | 0.0 | 99.59 Neigh | 0.16226 | 0.16226 | 0.16226 | 0.0 | 0.06 Comm | 0.13713 | 0.13713 | 0.13713 | 0.0 | 0.05 Output | 0.00019164 | 0.00019164 | 0.00019164 | 0.0 | 0.00 Modify | 0.73549 | 0.73549 | 0.73549 | 0.0 | 0.27 Other | | 0.09507 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4785 ave 4785 max 4785 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: 218116 ave 218116 max 218116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218116 Ave neighs/atom = 54.529 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.767311857267, Press = -1.35802021015921 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7810.6275 -7810.6275 -7984.9751 -7984.9751 337.28733 337.28733 124698.96 124698.96 -156.69099 -156.69099 18000 -7810.7138 -7810.7138 -7980.663 -7980.663 328.77818 328.77818 124784.05 124784.05 -268.06311 -268.06311 Loop time of 274.913 on 1 procs for 1000 steps with 4000 atoms Performance: 0.314 ns/day, 76.365 hours/ns, 3.638 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 | 273.79 | 273.79 | 273.79 | 0.0 | 99.59 Neigh | 0.16561 | 0.16561 | 0.16561 | 0.0 | 0.06 Comm | 0.13741 | 0.13741 | 0.13741 | 0.0 | 0.05 Output | 0.00025605 | 0.00025605 | 0.00025605 | 0.0 | 0.00 Modify | 0.73029 | 0.73029 | 0.73029 | 0.0 | 0.27 Other | | 0.09372 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4835 ave 4835 max 4835 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: 218398 ave 218398 max 218398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218398 Ave neighs/atom = 54.5995 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.709527278633, Press = -0.919210638863793 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7810.7138 -7810.7138 -7980.663 -7980.663 328.77818 328.77818 124784.05 124784.05 -268.06311 -268.06311 19000 -7806.7523 -7806.7523 -7980.4729 -7980.4729 336.07438 336.07438 124712.44 124712.44 46.509919 46.509919 Loop time of 271.146 on 1 procs for 1000 steps with 4000 atoms Performance: 0.319 ns/day, 75.318 hours/ns, 3.688 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.05 | 270.05 | 270.05 | 0.0 | 99.60 Neigh | 0.16059 | 0.16059 | 0.16059 | 0.0 | 0.06 Comm | 0.13313 | 0.13313 | 0.13313 | 0.0 | 0.05 Output | 0.00019322 | 0.00019322 | 0.00019322 | 0.0 | 0.00 Modify | 0.71101 | 0.71101 | 0.71101 | 0.0 | 0.26 Other | | 0.09272 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 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: 218140 ave 218140 max 218140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218140 Ave neighs/atom = 54.535 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.589738135539, Press = -1.6411043211901 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7806.7523 -7806.7523 -7980.4729 -7980.4729 336.07438 336.07438 124712.44 124712.44 46.509919 46.509919 20000 -7802.8477 -7802.8477 -7978.5702 -7978.5702 339.947 339.947 124866.89 124866.89 -264.59446 -264.59446 Loop time of 260.346 on 1 procs for 1000 steps with 4000 atoms Performance: 0.332 ns/day, 72.318 hours/ns, 3.841 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 | 259.3 | 259.3 | 259.3 | 0.0 | 99.60 Neigh | 0.15799 | 0.15799 | 0.15799 | 0.0 | 0.06 Comm | 0.13106 | 0.13106 | 0.13106 | 0.0 | 0.05 Output | 0.00019443 | 0.00019443 | 0.00019443 | 0.0 | 0.00 Modify | 0.6696 | 0.6696 | 0.6696 | 0.0 | 0.26 Other | | 0.09034 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4841 ave 4841 max 4841 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: 218040 ave 218040 max 218040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218040 Ave neighs/atom = 54.51 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.540318168523, Press = -1.30257289459514 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.229 | 4.229 | 4.229 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7802.8477 -7802.8477 -7978.5702 -7978.5702 339.947 339.947 124866.89 124866.89 -264.59446 -264.59446 21000 -7807.1641 -7807.1641 -7980.47 -7980.47 335.2721 335.2721 124619.37 124619.37 387.46818 387.46818 Loop time of 259.693 on 1 procs for 1000 steps with 4000 atoms Performance: 0.333 ns/day, 72.137 hours/ns, 3.851 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.64 | 258.64 | 258.64 | 0.0 | 99.60 Neigh | 0.15768 | 0.15768 | 0.15768 | 0.0 | 0.06 Comm | 0.13086 | 0.13086 | 0.13086 | 0.0 | 0.05 Output | 0.00023979 | 0.00023979 | 0.00023979 | 0.0 | 0.00 Modify | 0.67025 | 0.67025 | 0.67025 | 0.0 | 0.26 Other | | 0.0905 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4766 ave 4766 max 4766 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: 218038 ave 218038 max 218038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218038 Ave neighs/atom = 54.5095 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.593135447146, Press = -1.67467977872593 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7807.1641 -7807.1641 -7980.47 -7980.47 335.2721 335.2721 124619.37 124619.37 387.46818 387.46818 22000 -7808.7558 -7808.7558 -7980.7137 -7980.7137 332.66418 332.66418 124701.21 124701.21 88.235793 88.235793 Loop time of 259.395 on 1 procs for 1000 steps with 4000 atoms Performance: 0.333 ns/day, 72.054 hours/ns, 3.855 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.35 | 258.35 | 258.35 | 0.0 | 99.60 Neigh | 0.15759 | 0.15759 | 0.15759 | 0.0 | 0.06 Comm | 0.13055 | 0.13055 | 0.13055 | 0.0 | 0.05 Output | 0.00019308 | 0.00019308 | 0.00019308 | 0.0 | 0.00 Modify | 0.6699 | 0.6699 | 0.6699 | 0.0 | 0.26 Other | | 0.09034 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 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: 218040 ave 218040 max 218040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218040 Ave neighs/atom = 54.51 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.60833401759, Press = -1.07288988902949 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7808.7558 -7808.7558 -7980.7137 -7980.7137 332.66418 332.66418 124701.21 124701.21 88.235793 88.235793 23000 -7804.7253 -7804.7253 -7978.8453 -7978.8453 336.84696 336.84696 124886.16 124886.16 -435.30154 -435.30154 Loop time of 260.507 on 1 procs for 1000 steps with 4000 atoms Performance: 0.332 ns/day, 72.363 hours/ns, 3.839 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.46 | 259.46 | 259.46 | 0.0 | 99.60 Neigh | 0.15839 | 0.15839 | 0.15839 | 0.0 | 0.06 Comm | 0.13107 | 0.13107 | 0.13107 | 0.0 | 0.05 Output | 0.00019346 | 0.00019346 | 0.00019346 | 0.0 | 0.00 Modify | 0.66968 | 0.66968 | 0.66968 | 0.0 | 0.26 Other | | 0.09104 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854 ave 4854 max 4854 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: 218304 ave 218304 max 218304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218304 Ave neighs/atom = 54.576 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.595063113297, Press = -1.14493224513303 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7804.7253 -7804.7253 -7978.8453 -7978.8453 336.84696 336.84696 124886.16 124886.16 -435.30154 -435.30154 24000 -7808.9679 -7808.9679 -7982.0703 -7982.0703 334.8782 334.8782 124856.12 124856.12 -522.08958 -522.08958 Loop time of 259.796 on 1 procs for 1000 steps with 4000 atoms Performance: 0.333 ns/day, 72.166 hours/ns, 3.849 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.75 | 258.75 | 258.75 | 0.0 | 99.60 Neigh | 0.15839 | 0.15839 | 0.15839 | 0.0 | 0.06 Comm | 0.13001 | 0.13001 | 0.13001 | 0.0 | 0.05 Output | 0.00019277 | 0.00019277 | 0.00019277 | 0.0 | 0.00 Modify | 0.67078 | 0.67078 | 0.67078 | 0.0 | 0.26 Other | | 0.09084 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4787 ave 4787 max 4787 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: 218110 ave 218110 max 218110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218110 Ave neighs/atom = 54.5275 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.638579909917, Press = -1.73161718397675 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7808.9679 -7808.9679 -7982.0703 -7982.0703 334.8782 334.8782 124856.12 124856.12 -522.08958 -522.08958 25000 -7807.3913 -7807.3913 -7982.4555 -7982.4555 338.67344 338.67344 124720.01 124720.01 11.778615 11.778615 Loop time of 260.184 on 1 procs for 1000 steps with 4000 atoms Performance: 0.332 ns/day, 72.273 hours/ns, 3.843 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.17 | 259.17 | 259.17 | 0.0 | 99.61 Neigh | 0.11831 | 0.11831 | 0.11831 | 0.0 | 0.05 Comm | 0.12842 | 0.12842 | 0.12842 | 0.0 | 0.05 Output | 0.00019345 | 0.00019345 | 0.00019345 | 0.0 | 0.00 Modify | 0.67388 | 0.67388 | 0.67388 | 0.0 | 0.26 Other | | 0.09163 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4863 ave 4863 max 4863 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: 218164 ave 218164 max 218164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218164 Ave neighs/atom = 54.541 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 333.570403269183, Press = -1.19944522571209 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.229 | 4.229 | 4.229 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7807.3913 -7807.3913 -7982.4555 -7982.4555 338.67344 338.67344 124720.01 124720.01 11.778615 11.778615 26000 -7807.0242 -7807.0242 -7978.5586 -7978.5586 331.84511 331.84511 124821.31 124821.31 -157.00313 -157.00313 Loop time of 284.177 on 1 procs for 1000 steps with 4000 atoms Performance: 0.304 ns/day, 78.938 hours/ns, 3.519 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 | 283.01 | 283.01 | 283.01 | 0.0 | 99.59 Neigh | 0.17029 | 0.17029 | 0.17029 | 0.0 | 0.06 Comm | 0.13867 | 0.13867 | 0.13867 | 0.0 | 0.05 Output | 0.00024592 | 0.00024592 | 0.00024592 | 0.0 | 0.00 Modify | 0.75938 | 0.75938 | 0.75938 | 0.0 | 0.27 Other | | 0.09689 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4787 ave 4787 max 4787 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: 217932 ave 217932 max 217932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217932 Ave neighs/atom = 54.483 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.520473540641, Press = -1.4072827542783 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7807.0242 -7807.0242 -7978.5586 -7978.5586 331.84511 331.84511 124821.31 124821.31 -157.00313 -157.00313 27000 -7812.5723 -7812.5723 -7981.5214 -7981.5214 326.84356 326.84356 124850.09 124850.09 -563.05417 -563.05417 Loop time of 306.003 on 1 procs for 1000 steps with 4000 atoms Performance: 0.282 ns/day, 85.001 hours/ns, 3.268 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 | 304.73 | 304.73 | 304.73 | 0.0 | 99.58 Neigh | 0.17325 | 0.17325 | 0.17325 | 0.0 | 0.06 Comm | 0.14559 | 0.14559 | 0.14559 | 0.0 | 0.05 Output | 0.00024771 | 0.00024771 | 0.00024771 | 0.0 | 0.00 Modify | 0.84856 | 0.84856 | 0.84856 | 0.0 | 0.28 Other | | 0.103 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 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: 218172 ave 218172 max 218172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218172 Ave neighs/atom = 54.543 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.442296182461, Press = -0.804782308017721 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7812.5723 -7812.5723 -7981.5214 -7981.5214 326.84356 326.84356 124850.09 124850.09 -563.05417 -563.05417 28000 -7810.7094 -7810.7094 -7982.5429 -7982.5429 332.42361 332.42361 124831.19 124831.19 -514.44267 -514.44267 Loop time of 307.69 on 1 procs for 1000 steps with 4000 atoms Performance: 0.281 ns/day, 85.469 hours/ns, 3.250 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 | 306.43 | 306.43 | 306.43 | 0.0 | 99.59 Neigh | 0.17292 | 0.17292 | 0.17292 | 0.0 | 0.06 Comm | 0.14663 | 0.14663 | 0.14663 | 0.0 | 0.05 Output | 0.00027126 | 0.00027126 | 0.00027126 | 0.0 | 0.00 Modify | 0.83923 | 0.83923 | 0.83923 | 0.0 | 0.27 Other | | 0.1024 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 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: 218210 ave 218210 max 218210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218210 Ave neighs/atom = 54.5525 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.449302929032, Press = -1.17441382070907 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7810.7094 -7810.7094 -7982.5429 -7982.5429 332.42361 332.42361 124831.19 124831.19 -514.44267 -514.44267 29000 -7806.2479 -7806.2479 -7980.9086 -7980.9086 337.89304 337.89304 124849.03 124849.03 -372.21149 -372.21149 Loop time of 265.441 on 1 procs for 1000 steps with 4000 atoms Performance: 0.325 ns/day, 73.734 hours/ns, 3.767 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 | 264.36 | 264.36 | 264.36 | 0.0 | 99.59 Neigh | 0.15692 | 0.15692 | 0.15692 | 0.0 | 0.06 Comm | 0.12932 | 0.12932 | 0.12932 | 0.0 | 0.05 Output | 0.0001914 | 0.0001914 | 0.0001914 | 0.0 | 0.00 Modify | 0.69765 | 0.69765 | 0.69765 | 0.0 | 0.26 Other | | 0.09353 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4835 ave 4835 max 4835 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: 218246 ave 218246 max 218246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218246 Ave neighs/atom = 54.5615 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.397685788457, Press = -0.267975733792943 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7806.2479 -7806.2479 -7980.9086 -7980.9086 337.89304 337.89304 124849.03 124849.03 -372.21149 -372.21149 30000 -7806.2318 -7806.2318 -7978.5571 -7978.5571 333.37509 333.37509 124837 124837 -254.85463 -254.85463 Loop time of 259.236 on 1 procs for 1000 steps with 4000 atoms Performance: 0.333 ns/day, 72.010 hours/ns, 3.857 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 | 258.18 | 258.18 | 258.18 | 0.0 | 99.59 Neigh | 0.15762 | 0.15762 | 0.15762 | 0.0 | 0.06 Comm | 0.12787 | 0.12787 | 0.12787 | 0.0 | 0.05 Output | 0.00023529 | 0.00023529 | 0.00023529 | 0.0 | 0.00 Modify | 0.67204 | 0.67204 | 0.67204 | 0.0 | 0.26 Other | | 0.09367 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4885 ave 4885 max 4885 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: 218220 ave 218220 max 218220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218220 Ave neighs/atom = 54.555 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.366483958057, Press = 0.208060563412609 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7806.2318 -7806.2318 -7978.5571 -7978.5571 333.37509 333.37509 124837 124837 -254.85463 -254.85463 31000 -7801.926 -7801.926 -7978.7955 -7978.7955 342.16601 342.16601 124767.03 124767.03 76.348007 76.348007 Loop time of 258.986 on 1 procs for 1000 steps with 4000 atoms Performance: 0.334 ns/day, 71.940 hours/ns, 3.861 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 | 257.94 | 257.94 | 257.94 | 0.0 | 99.60 Neigh | 0.15787 | 0.15787 | 0.15787 | 0.0 | 0.06 Comm | 0.12702 | 0.12702 | 0.12702 | 0.0 | 0.05 Output | 0.00019258 | 0.00019258 | 0.00019258 | 0.0 | 0.00 Modify | 0.67014 | 0.67014 | 0.67014 | 0.0 | 0.26 Other | | 0.09284 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 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: 217776 ave 217776 max 217776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217776 Ave neighs/atom = 54.444 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.394810566674, Press = 0.158419010495243 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7801.926 -7801.926 -7978.7955 -7978.7955 342.16601 342.16601 124767.03 124767.03 76.348007 76.348007 32000 -7806.4258 -7806.4258 -7977.2727 -7977.2727 330.51483 330.51483 124800.93 124800.93 -24.591603 -24.591603 Loop time of 280.646 on 1 procs for 1000 steps with 4000 atoms Performance: 0.308 ns/day, 77.957 hours/ns, 3.563 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 | 279.49 | 279.49 | 279.49 | 0.0 | 99.59 Neigh | 0.16512 | 0.16512 | 0.16512 | 0.0 | 0.06 Comm | 0.13652 | 0.13652 | 0.13652 | 0.0 | 0.05 Output | 0.00019036 | 0.00019036 | 0.00019036 | 0.0 | 0.00 Modify | 0.7571 | 0.7571 | 0.7571 | 0.0 | 0.27 Other | | 0.09738 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4812 ave 4812 max 4812 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: 218012 ave 218012 max 218012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218012 Ave neighs/atom = 54.503 Neighbor list builds = 4 Dangerous builds = 0 124756.037514915 LAMMPS calculation completed