LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 4.9497475 4.9497475 4.9497475 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (49.497475 49.497475 49.497475) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (49.497475 49.497475 49.497475) create_atoms CPU = 0.001 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_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 105.783 on 1 procs for 1000 steps with 4000 atoms Performance: 0.817 ns/day, 29.384 hours/ns, 9.453 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 | 105.34 | 105.34 | 105.34 | 0.0 | 99.58 Neigh | 0.037925 | 0.037925 | 0.037925 | 0.0 | 0.04 Comm | 0.050594 | 0.050594 | 0.050594 | 0.0 | 0.05 Output | 0.00028678 | 0.00028678 | 0.00028678 | 0.0 | 0.00 Modify | 0.30466 | 0.30466 | 0.30466 | 0.0 | 0.29 Other | | 0.04818 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4927.00 ave 4927 max 4927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217784.0 ave 217784 max 217784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217784 Ave neighs/atom = 54.446000 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 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 106.54 on 1 procs for 1000 steps with 4000 atoms Performance: 0.811 ns/day, 29.595 hours/ns, 9.386 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.09 | 106.09 | 106.09 | 0.0 | 99.58 Neigh | 0.05706 | 0.05706 | 0.05706 | 0.0 | 0.05 Comm | 0.047302 | 0.047302 | 0.047302 | 0.0 | 0.04 Output | 0.00015411 | 0.00015411 | 0.00015411 | 0.0 | 0.00 Modify | 0.29981 | 0.29981 | 0.29981 | 0.0 | 0.28 Other | | 0.04564 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4875.00 ave 4875 max 4875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217998.0 ave 217998 max 217998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217998 Ave neighs/atom = 54.499500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 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 106.529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.811 ns/day, 29.591 hours/ns, 9.387 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.11 | 106.11 | 106.11 | 0.0 | 99.61 Neigh | 0.018738 | 0.018738 | 0.018738 | 0.0 | 0.02 Comm | 0.046999 | 0.046999 | 0.046999 | 0.0 | 0.04 Output | 0.00013165 | 0.00013165 | 0.00013165 | 0.0 | 0.00 Modify | 0.30264 | 0.30264 | 0.30264 | 0.0 | 0.28 Other | | 0.04764 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4972.00 ave 4972 max 4972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217812.0 ave 217812 max 217812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217812 Ave neighs/atom = 54.453000 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 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 106.802 on 1 procs for 1000 steps with 4000 atoms Performance: 0.809 ns/day, 29.667 hours/ns, 9.363 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 | 106.37 | 106.37 | 106.37 | 0.0 | 99.60 Neigh | 0.037868 | 0.037868 | 0.037868 | 0.0 | 0.04 Comm | 0.047471 | 0.047471 | 0.047471 | 0.0 | 0.04 Output | 0.00013623 | 0.00013623 | 0.00013623 | 0.0 | 0.00 Modify | 0.30031 | 0.30031 | 0.30031 | 0.0 | 0.28 Other | | 0.04662 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4950.00 ave 4950 max 4950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217534.0 ave 217534 max 217534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217534 Ave neighs/atom = 54.383500 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 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 106.078 on 1 procs for 1000 steps with 4000 atoms Performance: 0.814 ns/day, 29.466 hours/ns, 9.427 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 | 105.69 | 105.69 | 105.69 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044114 | 0.044114 | 0.044114 | 0.0 | 0.04 Output | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.00 Modify | 0.30002 | 0.30002 | 0.30002 | 0.0 | 0.28 Other | | 0.04624 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4877.00 ave 4877 max 4877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217892.0 ave 217892 max 217892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217892 Ave neighs/atom = 54.473000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 260.508432197239, Press = -84.3656504184959 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 106.559 on 1 procs for 1000 steps with 4000 atoms Performance: 0.811 ns/day, 29.600 hours/ns, 9.384 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 | 106.11 | 106.11 | 106.11 | 0.0 | 99.58 Neigh | 0.037567 | 0.037567 | 0.037567 | 0.0 | 0.04 Comm | 0.047256 | 0.047256 | 0.047256 | 0.0 | 0.04 Output | 0.0001029 | 0.0001029 | 0.0001029 | 0.0 | 0.00 Modify | 0.31477 | 0.31477 | 0.31477 | 0.0 | 0.30 Other | | 0.04941 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4950.00 ave 4950 max 4950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217634.0 ave 217634 max 217634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217634 Ave neighs/atom = 54.408500 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 253.637289266363, Press = 1.16531152182517 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 106.386 on 1 procs for 1000 steps with 4000 atoms Performance: 0.812 ns/day, 29.552 hours/ns, 9.400 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 | 105.94 | 105.94 | 105.94 | 0.0 | 99.59 Neigh | 0.037982 | 0.037982 | 0.037982 | 0.0 | 0.04 Comm | 0.04689 | 0.04689 | 0.04689 | 0.0 | 0.04 Output | 0.00012883 | 0.00012883 | 0.00012883 | 0.0 | 0.00 Modify | 0.30948 | 0.30948 | 0.30948 | 0.0 | 0.29 Other | | 0.0463 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4912.00 ave 4912 max 4912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217834.0 ave 217834 max 217834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217834 Ave neighs/atom = 54.458500 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 253.269036131418, Press = -8.14426411129032 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 106.727 on 1 procs for 1000 steps with 4000 atoms Performance: 0.810 ns/day, 29.646 hours/ns, 9.370 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 | 106.25 | 106.25 | 106.25 | 0.0 | 99.56 Neigh | 0.056848 | 0.056848 | 0.056848 | 0.0 | 0.05 Comm | 0.049554 | 0.049554 | 0.049554 | 0.0 | 0.05 Output | 0.00024889 | 0.00024889 | 0.00024889 | 0.0 | 0.00 Modify | 0.31678 | 0.31678 | 0.31678 | 0.0 | 0.30 Other | | 0.05064 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4939.00 ave 4939 max 4939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217694.0 ave 217694 max 217694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217694 Ave neighs/atom = 54.423500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.290671406237, Press = 1.22841559119096 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 106.731 on 1 procs for 1000 steps with 4000 atoms Performance: 0.810 ns/day, 29.647 hours/ns, 9.369 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 | 106.27 | 106.27 | 106.27 | 0.0 | 99.56 Neigh | 0.056724 | 0.056724 | 0.056724 | 0.0 | 0.05 Comm | 0.048125 | 0.048125 | 0.048125 | 0.0 | 0.05 Output | 9.6868e-05 | 9.6868e-05 | 9.6868e-05 | 0.0 | 0.00 Modify | 0.31245 | 0.31245 | 0.31245 | 0.0 | 0.29 Other | | 0.04748 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4875.00 ave 4875 max 4875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217454.0 ave 217454 max 217454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217454 Ave neighs/atom = 54.363500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.10671058896, Press = 1.30227711766854 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 105.719 on 1 procs for 1000 steps with 4000 atoms Performance: 0.817 ns/day, 29.366 hours/ns, 9.459 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 | 105.29 | 105.29 | 105.29 | 0.0 | 99.59 Neigh | 0.037778 | 0.037778 | 0.037778 | 0.0 | 0.04 Comm | 0.045621 | 0.045621 | 0.045621 | 0.0 | 0.04 Output | 9.6406e-05 | 9.6406e-05 | 9.6406e-05 | 0.0 | 0.00 Modify | 0.30411 | 0.30411 | 0.30411 | 0.0 | 0.29 Other | | 0.04398 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4955.00 ave 4955 max 4955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217820.0 ave 217820 max 217820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217820 Ave neighs/atom = 54.455000 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 252.985692372367, Press = -4.07240339852486 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 105.985 on 1 procs for 1000 steps with 4000 atoms Performance: 0.815 ns/day, 29.440 hours/ns, 9.435 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 | 105.55 | 105.55 | 105.55 | 0.0 | 99.59 Neigh | 0.037825 | 0.037825 | 0.037825 | 0.0 | 0.04 Comm | 0.045879 | 0.045879 | 0.045879 | 0.0 | 0.04 Output | 9.5792e-05 | 9.5792e-05 | 9.5792e-05 | 0. | 0.00 Modify | 0.31152 | 0.31152 | 0.31152 | 0.0 | 0.29 Other | | 0.0474 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4913.00 ave 4913 max 4913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217898.0 ave 217898 max 217898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217898 Ave neighs/atom = 54.474500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.331493491596, Press = -0.486731569030667 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) = 4.228 | 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 11000 -7875.71 -7875.71 -8014.845 -8014.845 269.16617 269.16617 124023.62 124023.62 229.12092 229.12092 12000 -7867.7545 -7867.7545 -8011.9927 -8011.9927 279.03865 279.03865 124185.47 124185.47 -192.23715 -192.23715 Loop time of 105.929 on 1 procs for 1000 steps with 4000 atoms Performance: 0.816 ns/day, 29.425 hours/ns, 9.440 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 | 105.46 | 105.46 | 105.46 | 0.0 | 99.56 Neigh | 0.056434 | 0.056434 | 0.056434 | 0.0 | 0.05 Comm | 0.048004 | 0.048004 | 0.048004 | 0.0 | 0.05 Output | 0.00019389 | 0.00019389 | 0.00019389 | 0.0 | 0.00 Modify | 0.316 | 0.316 | 0.316 | 0.0 | 0.30 Other | | 0.05 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4900.00 ave 4900 max 4900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217934.0 ave 217934 max 217934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217934 Ave neighs/atom = 54.483500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.311572886065, Press = 1.98102829466041 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 -7867.7545 -7867.7545 -8011.9927 -8011.9927 279.03865 279.03865 124185.47 124185.47 -192.23715 -192.23715 13000 -7872.3377 -7872.3377 -8012.8876 -8012.8876 271.90322 271.90322 124069.04 124069.04 145.6621 145.6621 Loop time of 105.456 on 1 procs for 1000 steps with 4000 atoms Performance: 0.819 ns/day, 29.293 hours/ns, 9.483 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 | 104.99 | 104.99 | 104.99 | 0.0 | 99.55 Neigh | 0.074929 | 0.074929 | 0.074929 | 0.0 | 0.07 Comm | 0.046819 | 0.046819 | 0.046819 | 0.0 | 0.04 Output | 0.00010095 | 0.00010095 | 0.00010095 | 0.0 | 0.00 Modify | 0.30483 | 0.30483 | 0.30483 | 0.0 | 0.29 Other | | 0.04418 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4877.00 ave 4877 max 4877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217736.0 ave 217736 max 217736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217736 Ave neighs/atom = 54.434000 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 273.257248934548, Press = -2.65304363708946 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) = 4.228 | 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 13000 -7872.3377 -7872.3377 -8012.8876 -8012.8876 271.90322 271.90322 124069.04 124069.04 145.6621 145.6621 14000 -7874.2792 -7874.2792 -8011.8514 -8011.8514 266.14271 266.14271 124032.76 124032.76 365.4255 365.4255 Loop time of 104.603 on 1 procs for 1000 steps with 4000 atoms Performance: 0.826 ns/day, 29.056 hours/ns, 9.560 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 | 104.16 | 104.16 | 104.16 | 0.0 | 99.58 Neigh | 0.056287 | 0.056287 | 0.056287 | 0.0 | 0.05 Comm | 0.045307 | 0.045307 | 0.045307 | 0.0 | 0.04 Output | 0.0001023 | 0.0001023 | 0.0001023 | 0.0 | 0.00 Modify | 0.29924 | 0.29924 | 0.29924 | 0.0 | 0.29 Other | | 0.04209 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4879.00 ave 4879 max 4879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217694.0 ave 217694 max 217694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217694 Ave neighs/atom = 54.423500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.269895668318, Press = 2.39993708351361 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) = 4.229 | 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 14000 -7874.2792 -7874.2792 -8011.8514 -8011.8514 266.14271 266.14271 124032.76 124032.76 365.4255 365.4255 15000 -7870.4814 -7870.4814 -8012.5387 -8012.5387 274.81956 274.81956 124154.91 124154.91 -133.61692 -133.61692 Loop time of 103.667 on 1 procs for 1000 steps with 4000 atoms Performance: 0.833 ns/day, 28.796 hours/ns, 9.646 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 | 103.25 | 103.25 | 103.25 | 0.0 | 99.60 Neigh | 0.036955 | 0.036955 | 0.036955 | 0.0 | 0.04 Comm | 0.044366 | 0.044366 | 0.044366 | 0.0 | 0.04 Output | 0.00012318 | 0.00012318 | 0.00012318 | 0.0 | 0.00 Modify | 0.29392 | 0.29392 | 0.29392 | 0.0 | 0.28 Other | | 0.04041 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4959.00 ave 4959 max 4959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217964.0 ave 217964 max 217964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217964 Ave neighs/atom = 54.491000 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.25868991664, Press = -0.263268665851755 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) = 4.229 | 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 15000 -7870.4814 -7870.4814 -8012.5387 -8012.5387 274.81956 274.81956 124154.91 124154.91 -133.61692 -133.61692 16000 -7873.4672 -7873.4672 -8014.4188 -8014.4188 272.68045 272.68045 124030.95 124030.95 200.87902 200.87902 Loop time of 103.81 on 1 procs for 1000 steps with 4000 atoms Performance: 0.832 ns/day, 28.836 hours/ns, 9.633 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 | 103.36 | 103.36 | 103.36 | 0.0 | 99.57 Neigh | 0.055341 | 0.055341 | 0.055341 | 0.0 | 0.05 Comm | 0.045902 | 0.045902 | 0.045902 | 0.0 | 0.04 Output | 0.0001019 | 0.0001019 | 0.0001019 | 0.0 | 0.00 Modify | 0.3008 | 0.3008 | 0.3008 | 0.0 | 0.29 Other | | 0.04525 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4858.00 ave 4858 max 4858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217664.0 ave 217664 max 217664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217664 Ave neighs/atom = 54.416000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.2369189778, Press = 0.57101598155444 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 -7873.4672 -7873.4672 -8014.4188 -8014.4188 272.68045 272.68045 124030.95 124030.95 200.87902 200.87902 17000 -7872.9887 -7872.9887 -8015.603 -8015.603 275.89693 275.89693 124112.86 124112.86 -174.61061 -174.61061 Loop time of 103.871 on 1 procs for 1000 steps with 4000 atoms Performance: 0.832 ns/day, 28.853 hours/ns, 9.627 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 | 103.42 | 103.42 | 103.42 | 0.0 | 99.57 Neigh | 0.055405 | 0.055405 | 0.055405 | 0.0 | 0.05 Comm | 0.045832 | 0.045832 | 0.045832 | 0.0 | 0.04 Output | 9.6679e-05 | 9.6679e-05 | 9.6679e-05 | 0.0 | 0.00 Modify | 0.30107 | 0.30107 | 0.30107 | 0.0 | 0.29 Other | | 0.04504 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4945.00 ave 4945 max 4945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217794.0 ave 217794 max 217794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217794 Ave neighs/atom = 54.448500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.225810699478, Press = -0.397895622712027 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 -7872.9887 -7872.9887 -8015.603 -8015.603 275.89693 275.89693 124112.86 124112.86 -174.61061 -174.61061 18000 -7872.6325 -7872.6325 -8013.2347 -8013.2347 272.00444 272.00444 124007.02 124007.02 373.03737 373.03737 Loop time of 103.571 on 1 procs for 1000 steps with 4000 atoms Performance: 0.834 ns/day, 28.770 hours/ns, 9.655 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 | 103.13 | 103.13 | 103.13 | 0.0 | 99.57 Neigh | 0.055385 | 0.055385 | 0.055385 | 0.0 | 0.05 Comm | 0.045833 | 0.045833 | 0.045833 | 0.0 | 0.04 Output | 9.9454e-05 | 9.9454e-05 | 9.9454e-05 | 0.0 | 0.00 Modify | 0.29952 | 0.29952 | 0.29952 | 0.0 | 0.29 Other | | 0.04341 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4875.00 ave 4875 max 4875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217888.0 ave 217888 max 217888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217888 Ave neighs/atom = 54.472000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.250051833043, Press = -0.720350047741442 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) = 4.229 | 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 18000 -7872.6325 -7872.6325 -8013.2347 -8013.2347 272.00444 272.00444 124007.02 124007.02 373.03737 373.03737 19000 -7871.7824 -7871.7824 -8013.886 -8013.886 274.90918 274.90918 124173.29 124173.29 -302.44219 -302.44219 Loop time of 103.802 on 1 procs for 1000 steps with 4000 atoms Performance: 0.832 ns/day, 28.834 hours/ns, 9.634 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 | 103.36 | 103.36 | 103.36 | 0.0 | 99.57 Neigh | 0.055221 | 0.055221 | 0.055221 | 0.0 | 0.05 Comm | 0.045674 | 0.045674 | 0.045674 | 0.0 | 0.04 Output | 8.7005e-05 | 8.7005e-05 | 8.7005e-05 | 0.0 | 0.00 Modify | 0.30061 | 0.30061 | 0.30061 | 0.0 | 0.29 Other | | 0.0443 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4800.00 ave 4800 max 4800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217654.0 ave 217654 max 217654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217654 Ave neighs/atom = 54.413500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.192547142181, Press = 1.68724226450742 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) = 4.229 | 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 19000 -7871.7824 -7871.7824 -8013.886 -8013.886 274.90918 274.90918 124173.29 124173.29 -302.44219 -302.44219 20000 -7870.3199 -7870.3199 -8011.6078 -8011.6078 273.33114 273.33114 124204.23 124204.23 -270.11343 -270.11343 Loop time of 103.549 on 1 procs for 1000 steps with 4000 atoms Performance: 0.834 ns/day, 28.764 hours/ns, 9.657 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 | 103.11 | 103.11 | 103.11 | 0.0 | 99.57 Neigh | 0.055515 | 0.055515 | 0.055515 | 0.0 | 0.05 Comm | 0.045579 | 0.045579 | 0.045579 | 0.0 | 0.04 Output | 8.9629e-05 | 8.9629e-05 | 8.9629e-05 | 0.0 | 0.00 Modify | 0.29781 | 0.29781 | 0.29781 | 0.0 | 0.29 Other | | 0.04307 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4954.00 ave 4954 max 4954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217868.0 ave 217868 max 217868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217868 Ave neighs/atom = 54.467000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.270954528867, Press = -1.5417730379495 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) = 4.228 | 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 20000 -7870.3199 -7870.3199 -8011.6078 -8011.6078 273.33114 273.33114 124204.23 124204.23 -270.11343 -270.11343 21000 -7875.3551 -7875.3551 -8016.9928 -8016.9928 274.0077 274.0077 123984.25 123984.25 270.54119 270.54119 Loop time of 103.414 on 1 procs for 1000 steps with 4000 atoms Performance: 0.835 ns/day, 28.726 hours/ns, 9.670 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 | 102.98 | 102.98 | 102.98 | 0.0 | 99.58 Neigh | 0.036905 | 0.036905 | 0.036905 | 0.0 | 0.04 Comm | 0.045428 | 0.045428 | 0.045428 | 0.0 | 0.04 Output | 9.5299e-05 | 9.5299e-05 | 9.5299e-05 | 0.0 | 0.00 Modify | 0.30212 | 0.30212 | 0.30212 | 0.0 | 0.29 Other | | 0.04595 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839.00 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217796.0 ave 217796 max 217796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217796 Ave neighs/atom = 54.449000 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.257706313124, Press = 0.579751654254597 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 -7875.3551 -7875.3551 -8016.9928 -8016.9928 274.0077 274.0077 123984.25 123984.25 270.54119 270.54119 22000 -7873.1079 -7873.1079 -8015.2965 -8015.2965 275.07358 275.07358 124250.17 124250.17 -652.29124 -652.29124 Loop time of 103.597 on 1 procs for 1000 steps with 4000 atoms Performance: 0.834 ns/day, 28.777 hours/ns, 9.653 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 | 103.15 | 103.15 | 103.15 | 0.0 | 99.57 Neigh | 0.055205 | 0.055205 | 0.055205 | 0.0 | 0.05 Comm | 0.045358 | 0.045358 | 0.045358 | 0.0 | 0.04 Output | 0.00010189 | 0.00010189 | 0.00010189 | 0.0 | 0.00 Modify | 0.29891 | 0.29891 | 0.29891 | 0.0 | 0.29 Other | | 0.04462 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4885.00 ave 4885 max 4885 min Histogram: 1 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218040.0 ave 218040 max 218040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218040 Ave neighs/atom = 54.510000 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.60833401759, Press = -1.07288988902949 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 101.197 on 1 procs for 1000 steps with 4000 atoms Performance: 0.854 ns/day, 28.110 hours/ns, 9.882 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 | 100.74 | 100.74 | 100.74 | 0.0 | 99.55 Neigh | 0.074312 | 0.074312 | 0.074312 | 0.0 | 0.07 Comm | 0.045299 | 0.045299 | 0.045299 | 0.0 | 0.04 Output | 9.5009e-05 | 9.5009e-05 | 9.5009e-05 | 0.0 | 0.00 Modify | 0.29707 | 0.29707 | 0.29707 | 0.0 | 0.29 Other | | 0.04198 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4854.00 ave 4854 max 4854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218304.0 ave 218304 max 218304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218304 Ave neighs/atom = 54.576000 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.595063113297, Press = -1.14493224513303 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 100.563 on 1 procs for 1000 steps with 4000 atoms Performance: 0.859 ns/day, 27.934 hours/ns, 9.944 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 | 100.12 | 100.12 | 100.12 | 0.0 | 99.56 Neigh | 0.074232 | 0.074232 | 0.074232 | 0.0 | 0.07 Comm | 0.043259 | 0.043259 | 0.043259 | 0.0 | 0.04 Output | 9.6789e-05 | 9.6789e-05 | 9.6789e-05 | 0.0 | 0.00 Modify | 0.28959 | 0.28959 | 0.28959 | 0.0 | 0.29 Other | | 0.03784 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4787.00 ave 4787 max 4787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218110.0 ave 218110 max 218110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218110 Ave neighs/atom = 54.527500 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.638579909917, Press = -1.73161718397675 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 100.497 on 1 procs for 1000 steps with 4000 atoms Performance: 0.860 ns/day, 27.916 hours/ns, 9.951 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 | 100.08 | 100.08 | 100.08 | 0.0 | 99.58 Neigh | 0.0554 | 0.0554 | 0.0554 | 0.0 | 0.06 Comm | 0.042882 | 0.042882 | 0.042882 | 0.0 | 0.04 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.28455 | 0.28455 | 0.28455 | 0.0 | 0.28 Other | | 0.03551 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4863.00 ave 4863 max 4863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218164.0 ave 218164 max 218164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218164 Ave neighs/atom = 54.541000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 333.570403269183, Press = -1.19944522571209 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 100.395 on 1 procs for 1000 steps with 4000 atoms Performance: 0.861 ns/day, 27.888 hours/ns, 9.961 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 | 99.96 | 99.96 | 99.96 | 0.0 | 99.57 Neigh | 0.07383 | 0.07383 | 0.07383 | 0.0 | 0.07 Comm | 0.042966 | 0.042966 | 0.042966 | 0.0 | 0.04 Output | 7.3545e-05 | 7.3545e-05 | 7.3545e-05 | 0.0 | 0.00 Modify | 0.28314 | 0.28314 | 0.28314 | 0.0 | 0.28 Other | | 0.03467 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4787.00 ave 4787 max 4787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217932.0 ave 217932 max 217932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217932 Ave neighs/atom = 54.483000 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.520473540641, Press = -1.4072827542783 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 100.409 on 1 procs for 1000 steps with 4000 atoms Performance: 0.860 ns/day, 27.891 hours/ns, 9.959 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 | 99.976 | 99.976 | 99.976 | 0.0 | 99.57 Neigh | 0.073933 | 0.073933 | 0.073933 | 0.0 | 0.07 Comm | 0.042879 | 0.042879 | 0.042879 | 0.0 | 0.04 Output | 0.00010123 | 0.00010123 | 0.00010123 | 0.0 | 0.00 Modify | 0.2822 | 0.2822 | 0.2822 | 0.0 | 0.28 Other | | 0.03417 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813.00 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218172.0 ave 218172 max 218172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218172 Ave neighs/atom = 54.543000 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.442296182461, Press = -0.804782308017721 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 100.345 on 1 procs for 1000 steps with 4000 atoms Performance: 0.861 ns/day, 27.874 hours/ns, 9.966 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 | 99.914 | 99.914 | 99.914 | 0.0 | 99.57 Neigh | 0.073597 | 0.073597 | 0.073597 | 0.0 | 0.07 Comm | 0.042968 | 0.042968 | 0.042968 | 0.0 | 0.04 Output | 9.4352e-05 | 9.4352e-05 | 9.4352e-05 | 0.0 | 0.00 Modify | 0.2815 | 0.2815 | 0.2815 | 0.0 | 0.28 Other | | 0.03366 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805.00 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218210.0 ave 218210 max 218210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218210 Ave neighs/atom = 54.552500 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.449302929032, Press = -1.17441382070907 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 100.351 on 1 procs for 1000 steps with 4000 atoms Performance: 0.861 ns/day, 27.875 hours/ns, 9.965 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 | 99.919 | 99.919 | 99.919 | 0.0 | 99.57 Neigh | 0.074013 | 0.074013 | 0.074013 | 0.0 | 0.07 Comm | 0.042562 | 0.042562 | 0.042562 | 0.0 | 0.04 Output | 9.5295e-05 | 9.5295e-05 | 9.5295e-05 | 0.0 | 0.00 Modify | 0.28117 | 0.28117 | 0.28117 | 0.0 | 0.28 Other | | 0.03349 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4835.00 ave 4835 max 4835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218246.0 ave 218246 max 218246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218246 Ave neighs/atom = 54.561500 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.397685788457, Press = -0.267975733792943 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 100.526 on 1 procs for 1000 steps with 4000 atoms Performance: 0.859 ns/day, 27.924 hours/ns, 9.948 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 | 100.09 | 100.09 | 100.09 | 0.0 | 99.57 Neigh | 0.073861 | 0.073861 | 0.073861 | 0.0 | 0.07 Comm | 0.042987 | 0.042987 | 0.042987 | 0.0 | 0.04 Output | 9.4766e-05 | 9.4766e-05 | 9.4766e-05 | 0.0 | 0.00 Modify | 0.28142 | 0.28142 | 0.28142 | 0.0 | 0.28 Other | | 0.03369 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4885.00 ave 4885 max 4885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218220.0 ave 218220 max 218220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218220 Ave neighs/atom = 54.555000 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.366483958057, Press = 0.208060563412609 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 100.639 on 1 procs for 1000 steps with 4000 atoms Performance: 0.859 ns/day, 27.955 hours/ns, 9.937 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 | 100.21 | 100.21 | 100.21 | 0.0 | 99.57 Neigh | 0.074037 | 0.074037 | 0.074037 | 0.0 | 0.07 Comm | 0.042727 | 0.042727 | 0.042727 | 0.0 | 0.04 Output | 9.3843e-05 | 9.3843e-05 | 9.3843e-05 | 0.0 | 0.00 Modify | 0.28165 | 0.28165 | 0.28165 | 0.0 | 0.28 Other | | 0.03359 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761.00 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217776.0 ave 217776 max 217776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217776 Ave neighs/atom = 54.444000 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.394810566674, Press = 0.158419010495243 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 100.62 on 1 procs for 1000 steps with 4000 atoms Performance: 0.859 ns/day, 27.950 hours/ns, 9.938 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 | 100.19 | 100.19 | 100.19 | 0.0 | 99.57 Neigh | 0.074039 | 0.074039 | 0.074039 | 0.0 | 0.07 Comm | 0.042902 | 0.042902 | 0.042902 | 0.0 | 0.04 Output | 8.1426e-05 | 8.1426e-05 | 8.1426e-05 | 0.0 | 0.00 Modify | 0.28169 | 0.28169 | 0.28169 | 0.0 | 0.28 Other | | 0.03373 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4812.00 ave 4812 max 4812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218012.0 ave 218012 max 218012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218012 Ave neighs/atom = 54.503000 Neighbor list builds = 4 Dangerous builds = 0 124756.037514915 LAMMPS calculation completed