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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0 0 0) to (28.636573 28.636573 28.636573) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.636573 28.636573 28.636573) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23483.5168277961 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_332211522050_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8493.9171 -8493.9171 -8580 -8580 333.15 333.15 23483.517 23483.517 3915.39 3915.39 1000 -8403.1264 -8403.1264 -8485.9288 -8485.9288 320.45388 320.45388 23773.247 23773.247 -763.85435 -763.85435 Loop time of 21.9483 on 1 procs for 1000 steps with 2000 atoms Performance: 3.937 ns/day, 6.097 hours/ns, 45.562 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 | 21.867 | 21.867 | 21.867 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015095 | 0.015095 | 0.015095 | 0.0 | 0.07 Output | 0.00014596 | 0.00014596 | 0.00014596 | 0.0 | 0.00 Modify | 0.060012 | 0.060012 | 0.060012 | 0.0 | 0.27 Other | | 0.005617 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8403.1264 -8403.1264 -8485.9288 -8485.9288 320.45388 320.45388 23773.247 23773.247 -763.85435 -763.85435 2000 -8404.0143 -8404.0143 -8489.8707 -8489.8707 332.27342 332.27342 23787.658 23787.658 -2195.6514 -2195.6514 Loop time of 24.5965 on 1 procs for 1000 steps with 2000 atoms Performance: 3.513 ns/day, 6.832 hours/ns, 40.656 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 | 24.516 | 24.516 | 24.516 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014937 | 0.014937 | 0.014937 | 0.0 | 0.06 Output | 7.4751e-05 | 7.4751e-05 | 7.4751e-05 | 0.0 | 0.00 Modify | 0.059605 | 0.059605 | 0.059605 | 0.0 | 0.24 Other | | 0.005458 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128066 ave 128066 max 128066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128066 Ave neighs/atom = 64.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8404.0143 -8404.0143 -8489.8707 -8489.8707 332.27342 332.27342 23787.658 23787.658 -2195.6514 -2195.6514 3000 -8404.9819 -8404.9819 -8485.3213 -8485.3213 310.9218 310.9218 23731.645 23731.645 2250.2629 2250.2629 Loop time of 24.9533 on 1 procs for 1000 steps with 2000 atoms Performance: 3.462 ns/day, 6.931 hours/ns, 40.075 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 | 24.873 | 24.873 | 24.873 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014924 | 0.014924 | 0.014924 | 0.0 | 0.06 Output | 2.9095e-05 | 2.9095e-05 | 2.9095e-05 | 0.0 | 0.00 Modify | 0.059529 | 0.059529 | 0.059529 | 0.0 | 0.24 Other | | 0.005459 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 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: 128084 ave 128084 max 128084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128084 Ave neighs/atom = 64.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8404.9819 -8404.9819 -8485.3213 -8485.3213 310.9218 310.9218 23731.645 23731.645 2250.2629 2250.2629 4000 -8403.135 -8403.135 -8489.6566 -8489.6566 334.84782 334.84782 23733.79 23733.79 1535.4215 1535.4215 Loop time of 24.9678 on 1 procs for 1000 steps with 2000 atoms Performance: 3.460 ns/day, 6.935 hours/ns, 40.052 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 | 24.888 | 24.888 | 24.888 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014945 | 0.014945 | 0.014945 | 0.0 | 0.06 Output | 3.9123e-05 | 3.9123e-05 | 3.9123e-05 | 0.0 | 0.00 Modify | 0.059487 | 0.059487 | 0.059487 | 0.0 | 0.24 Other | | 0.005464 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 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: 128122 ave 128122 max 128122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128122 Ave neighs/atom = 64.061 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8403.135 -8403.135 -8489.6566 -8489.6566 334.84782 334.84782 23733.79 23733.79 1535.4215 1535.4215 5000 -8405.012 -8405.012 -8492.2545 -8492.2545 337.6375 337.6375 23774.85 23774.85 -1540.6612 -1540.6612 Loop time of 25.0094 on 1 procs for 1000 steps with 2000 atoms Performance: 3.455 ns/day, 6.947 hours/ns, 39.985 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 | 24.929 | 24.929 | 24.929 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014887 | 0.014887 | 0.014887 | 0.0 | 0.06 Output | 2.2813e-05 | 2.2813e-05 | 2.2813e-05 | 0.0 | 0.00 Modify | 0.059805 | 0.059805 | 0.059805 | 0.0 | 0.24 Other | | 0.005472 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128104 ave 128104 max 128104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128104 Ave neighs/atom = 64.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.519343759025, Press = -163.30945041238 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8405.012 -8405.012 -8492.2545 -8492.2545 337.6375 337.6375 23774.85 23774.85 -1540.6612 -1540.6612 6000 -8402.599 -8402.599 -8492.8722 -8492.8722 349.36679 349.36679 23765.778 23765.778 -949.15168 -949.15168 Loop time of 24.8881 on 1 procs for 1000 steps with 2000 atoms Performance: 3.472 ns/day, 6.913 hours/ns, 40.180 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 | 24.806 | 24.806 | 24.806 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014911 | 0.014911 | 0.014911 | 0.0 | 0.06 Output | 2.8654e-05 | 2.8654e-05 | 2.8654e-05 | 0.0 | 0.00 Modify | 0.061937 | 0.061937 | 0.061937 | 0.0 | 0.25 Other | | 0.005522 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128050 ave 128050 max 128050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128050 Ave neighs/atom = 64.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.816616502712, Press = 17.2456324424465 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8402.599 -8402.599 -8492.8722 -8492.8722 349.36679 349.36679 23765.778 23765.778 -949.15168 -949.15168 7000 -8407.1418 -8407.1418 -8491.9162 -8491.9162 328.08586 328.08586 23743.693 23743.693 566.2954 566.2954 Loop time of 24.8704 on 1 procs for 1000 steps with 2000 atoms Performance: 3.474 ns/day, 6.908 hours/ns, 40.208 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 | 24.788 | 24.788 | 24.788 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014965 | 0.014965 | 0.014965 | 0.0 | 0.06 Output | 2.2542e-05 | 2.2542e-05 | 2.2542e-05 | 0.0 | 0.00 Modify | 0.06189 | 0.06189 | 0.06189 | 0.0 | 0.25 Other | | 0.005491 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128064 ave 128064 max 128064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128064 Ave neighs/atom = 64.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.353620474738, Press = 21.1891086671194 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8407.1418 -8407.1418 -8491.9162 -8491.9162 328.08586 328.08586 23743.693 23743.693 566.2954 566.2954 8000 -8402.6261 -8402.6261 -8490.486 -8490.486 340.02677 340.02677 23723.973 23723.973 2283.5886 2283.5886 Loop time of 24.8415 on 1 procs for 1000 steps with 2000 atoms Performance: 3.478 ns/day, 6.900 hours/ns, 40.255 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 | 24.759 | 24.759 | 24.759 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014862 | 0.014862 | 0.014862 | 0.0 | 0.06 Output | 2.2862e-05 | 2.2862e-05 | 2.2862e-05 | 0.0 | 0.00 Modify | 0.061867 | 0.061867 | 0.061867 | 0.0 | 0.25 Other | | 0.005517 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128082 ave 128082 max 128082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128082 Ave neighs/atom = 64.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.33285358466, Press = -19.8603997675742 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8402.6261 -8402.6261 -8490.486 -8490.486 340.02677 340.02677 23723.973 23723.973 2283.5886 2283.5886 9000 -8405.9591 -8405.9591 -8488.7146 -8488.7146 320.27237 320.27237 23786.944 23786.944 -1999.6373 -1999.6373 Loop time of 24.9484 on 1 procs for 1000 steps with 2000 atoms Performance: 3.463 ns/day, 6.930 hours/ns, 40.083 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 | 24.866 | 24.866 | 24.866 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014882 | 0.014882 | 0.014882 | 0.0 | 0.06 Output | 3.0808e-05 | 3.0808e-05 | 3.0808e-05 | 0.0 | 0.00 Modify | 0.06188 | 0.06188 | 0.06188 | 0.0 | 0.25 Other | | 0.005505 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128086 ave 128086 max 128086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128086 Ave neighs/atom = 64.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.016632215273, Press = -14.6797947571148 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8405.9591 -8405.9591 -8488.7146 -8488.7146 320.27237 320.27237 23786.944 23786.944 -1999.6373 -1999.6373 10000 -8402.0887 -8402.0887 -8488.3251 -8488.3251 333.74357 333.74357 23778.779 23778.779 -1274.6791 -1274.6791 Loop time of 24.9048 on 1 procs for 1000 steps with 2000 atoms Performance: 3.469 ns/day, 6.918 hours/ns, 40.153 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 | 24.822 | 24.822 | 24.822 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01504 | 0.01504 | 0.01504 | 0.0 | 0.06 Output | 2.2292e-05 | 2.2292e-05 | 2.2292e-05 | 0.0 | 0.00 Modify | 0.061891 | 0.061891 | 0.061891 | 0.0 | 0.25 Other | | 0.005521 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.654318201952, Press = 9.7669652813808 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8402.0887 -8402.0887 -8488.3251 -8488.3251 333.74357 333.74357 23778.779 23778.779 -1274.6791 -1274.6791 11000 -8405.6101 -8405.6101 -8491.8451 -8491.8451 333.73824 333.73824 23739.508 23739.508 852.35622 852.35622 Loop time of 24.907 on 1 procs for 1000 steps with 2000 atoms Performance: 3.469 ns/day, 6.919 hours/ns, 40.149 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 | 24.825 | 24.825 | 24.825 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014942 | 0.014942 | 0.014942 | 0.0 | 0.06 Output | 2.9165e-05 | 2.9165e-05 | 2.9165e-05 | 0.0 | 0.00 Modify | 0.061823 | 0.061823 | 0.061823 | 0.0 | 0.25 Other | | 0.005522 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128026 ave 128026 max 128026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128026 Ave neighs/atom = 64.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.306984959157, Press = 3.16419738357181 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8405.6101 -8405.6101 -8491.8451 -8491.8451 333.73824 333.73824 23739.508 23739.508 852.35622 852.35622 12000 -8401.4236 -8401.4236 -8487.3992 -8487.3992 332.73434 332.73434 23758.118 23758.118 365.9445 365.9445 Loop time of 24.9647 on 1 procs for 1000 steps with 2000 atoms Performance: 3.461 ns/day, 6.935 hours/ns, 40.057 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 | 24.882 | 24.882 | 24.882 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015029 | 0.015029 | 0.015029 | 0.0 | 0.06 Output | 2.2332e-05 | 2.2332e-05 | 2.2332e-05 | 0.0 | 0.00 Modify | 0.061819 | 0.061819 | 0.061819 | 0.0 | 0.25 Other | | 0.005487 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128056 ave 128056 max 128056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128056 Ave neighs/atom = 64.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.292917611509, Press = -1.20930082713499 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8401.4236 -8401.4236 -8487.3992 -8487.3992 332.73434 332.73434 23758.118 23758.118 365.9445 365.9445 13000 -8403.1827 -8403.1827 -8489.0772 -8489.0772 332.42044 332.42044 23757.942 23757.942 150.99855 150.99855 Loop time of 24.9455 on 1 procs for 1000 steps with 2000 atoms Performance: 3.464 ns/day, 6.929 hours/ns, 40.087 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 | 24.863 | 24.863 | 24.863 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01494 | 0.01494 | 0.01494 | 0.0 | 0.06 Output | 2.2763e-05 | 2.2763e-05 | 2.2763e-05 | 0.0 | 0.00 Modify | 0.061831 | 0.061831 | 0.061831 | 0.0 | 0.25 Other | | 0.005495 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128052 ave 128052 max 128052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128052 Ave neighs/atom = 64.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.706322054975, Press = -0.210169521005892 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8403.1827 -8403.1827 -8489.0772 -8489.0772 332.42044 332.42044 23757.942 23757.942 150.99855 150.99855 14000 -8401.2659 -8401.2659 -8487.2979 -8487.2979 332.95266 332.95266 23768.405 23768.405 -407.72675 -407.72675 Loop time of 24.9492 on 1 procs for 1000 steps with 2000 atoms Performance: 3.463 ns/day, 6.930 hours/ns, 40.081 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 | 24.867 | 24.867 | 24.867 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014913 | 0.014913 | 0.014913 | 0.0 | 0.06 Output | 5.374e-05 | 5.374e-05 | 5.374e-05 | 0.0 | 0.00 Modify | 0.061867 | 0.061867 | 0.061867 | 0.0 | 0.25 Other | | 0.005493 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128046 ave 128046 max 128046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128046 Ave neighs/atom = 64.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.719095352389, Press = -2.11478982966048 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8401.2659 -8401.2659 -8487.2979 -8487.2979 332.95266 332.95266 23768.405 23768.405 -407.72675 -407.72675 15000 -8405.1831 -8405.1831 -8491.4674 -8491.4674 333.92926 333.92926 23757.829 23757.829 -244.60421 -244.60421 Loop time of 24.9736 on 1 procs for 1000 steps with 2000 atoms Performance: 3.460 ns/day, 6.937 hours/ns, 40.042 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 | 24.891 | 24.891 | 24.891 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014919 | 0.014919 | 0.014919 | 0.0 | 0.06 Output | 2.2943e-05 | 2.2943e-05 | 2.2943e-05 | 0.0 | 0.00 Modify | 0.061801 | 0.061801 | 0.061801 | 0.0 | 0.25 Other | | 0.005491 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128068 ave 128068 max 128068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128068 Ave neighs/atom = 64.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.967966656136, Press = 2.69845959080121 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8405.1831 -8405.1831 -8491.4674 -8491.4674 333.92926 333.92926 23757.829 23757.829 -244.60421 -244.60421 16000 -8402.3241 -8402.3241 -8488.0377 -8488.0377 331.7206 331.7206 23741.855 23741.855 1372.5377 1372.5377 Loop time of 24.9196 on 1 procs for 1000 steps with 2000 atoms Performance: 3.467 ns/day, 6.922 hours/ns, 40.129 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 | 24.837 | 24.837 | 24.837 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014865 | 0.014865 | 0.014865 | 0.0 | 0.06 Output | 3.1268e-05 | 3.1268e-05 | 3.1268e-05 | 0.0 | 0.00 Modify | 0.061813 | 0.061813 | 0.061813 | 0.0 | 0.25 Other | | 0.005496 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128054 ave 128054 max 128054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128054 Ave neighs/atom = 64.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.940951721386, Press = 0.688346733942587 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8402.3241 -8402.3241 -8488.0377 -8488.0377 331.7206 331.7206 23741.855 23741.855 1372.5377 1372.5377 17000 -8405.4035 -8405.4035 -8490.9863 -8490.9863 331.21449 331.21449 23753.263 23753.263 -24.248775 -24.248775 Loop time of 24.8447 on 1 procs for 1000 steps with 2000 atoms Performance: 3.478 ns/day, 6.901 hours/ns, 40.250 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 | 24.762 | 24.762 | 24.762 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014902 | 0.014902 | 0.014902 | 0.0 | 0.06 Output | 2.5588e-05 | 2.5588e-05 | 2.5588e-05 | 0.0 | 0.00 Modify | 0.061783 | 0.061783 | 0.061783 | 0.0 | 0.25 Other | | 0.005487 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128084 ave 128084 max 128084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128084 Ave neighs/atom = 64.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.667003260375, Press = -4.70421543001591 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8405.4035 -8405.4035 -8490.9863 -8490.9863 331.21449 331.21449 23753.263 23753.263 -24.248775 -24.248775 18000 -8403.7802 -8403.7802 -8489.9308 -8489.9308 333.41174 333.41174 23790.507 23790.507 -2290.1416 -2290.1416 Loop time of 24.8907 on 1 procs for 1000 steps with 2000 atoms Performance: 3.471 ns/day, 6.914 hours/ns, 40.176 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 | 24.808 | 24.808 | 24.808 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014849 | 0.014849 | 0.014849 | 0.0 | 0.06 Output | 2.2933e-05 | 2.2933e-05 | 2.2933e-05 | 0.0 | 0.00 Modify | 0.061837 | 0.061837 | 0.061837 | 0.0 | 0.25 Other | | 0.005494 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128098 ave 128098 max 128098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128098 Ave neighs/atom = 64.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.547886016142, Press = -2.17892906003417 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8403.7802 -8403.7802 -8489.9308 -8489.9308 333.41174 333.41174 23790.507 23790.507 -2290.1416 -2290.1416 19000 -8403.7993 -8403.7993 -8491.5227 -8491.5227 339.49858 339.49858 23752.447 23752.447 127.41148 127.41148 Loop time of 24.9641 on 1 procs for 1000 steps with 2000 atoms Performance: 3.461 ns/day, 6.934 hours/ns, 40.058 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 | 24.882 | 24.882 | 24.882 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014932 | 0.014932 | 0.014932 | 0.0 | 0.06 Output | 3.1269e-05 | 3.1269e-05 | 3.1269e-05 | 0.0 | 0.00 Modify | 0.061833 | 0.061833 | 0.061833 | 0.0 | 0.25 Other | | 0.00552 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128042 ave 128042 max 128042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128042 Ave neighs/atom = 64.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.470740931244, Press = 5.52280572451664 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8403.7993 -8403.7993 -8491.5227 -8491.5227 339.49858 339.49858 23752.447 23752.447 127.41148 127.41148 20000 -8399.0544 -8399.0544 -8487.9816 -8487.9816 344.1575 344.1575 23725.677 23725.677 2674.1378 2674.1378 Loop time of 25.0029 on 1 procs for 1000 steps with 2000 atoms Performance: 3.456 ns/day, 6.945 hours/ns, 39.995 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 | 24.921 | 24.921 | 24.921 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01494 | 0.01494 | 0.01494 | 0.0 | 0.06 Output | 2.2983e-05 | 2.2983e-05 | 2.2983e-05 | 0.0 | 0.00 Modify | 0.061812 | 0.061812 | 0.061812 | 0.0 | 0.25 Other | | 0.005507 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128060 ave 128060 max 128060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128060 Ave neighs/atom = 64.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.597329311755, Press = -2.4745976145729 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8399.0544 -8399.0544 -8487.9816 -8487.9816 344.1575 344.1575 23725.677 23725.677 2674.1378 2674.1378 21000 -8405.7802 -8405.7802 -8491.4855 -8491.4855 331.68849 331.68849 23778.071 23778.071 -1826.3927 -1826.3927 Loop time of 24.9244 on 1 procs for 1000 steps with 2000 atoms Performance: 3.466 ns/day, 6.923 hours/ns, 40.121 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 | 24.842 | 24.842 | 24.842 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014908 | 0.014908 | 0.014908 | 0.0 | 0.06 Output | 2.2812e-05 | 2.2812e-05 | 2.2812e-05 | 0.0 | 0.00 Modify | 0.06186 | 0.06186 | 0.06186 | 0.0 | 0.25 Other | | 0.005493 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128100 ave 128100 max 128100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128100 Ave neighs/atom = 64.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.60777638021, Press = -2.43592145750015 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8405.7802 -8405.7802 -8491.4855 -8491.4855 331.68849 331.68849 23778.071 23778.071 -1826.3927 -1826.3927 22000 -8403.2013 -8403.2013 -8490.6296 -8490.6296 338.35646 338.35646 23769.342 23769.342 -903.15321 -903.15321 Loop time of 24.916 on 1 procs for 1000 steps with 2000 atoms Performance: 3.468 ns/day, 6.921 hours/ns, 40.135 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 | 24.834 | 24.834 | 24.834 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014868 | 0.014868 | 0.014868 | 0.0 | 0.06 Output | 2.2803e-05 | 2.2803e-05 | 2.2803e-05 | 0.0 | 0.00 Modify | 0.061769 | 0.061769 | 0.061769 | 0.0 | 0.25 Other | | 0.005501 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128044 ave 128044 max 128044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128044 Ave neighs/atom = 64.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.556952598908, Press = 1.00931084227558 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8403.2013 -8403.2013 -8490.6296 -8490.6296 338.35646 338.35646 23769.342 23769.342 -903.15321 -903.15321 23000 -8404.0722 -8404.0722 -8490.2219 -8490.2219 333.40826 333.40826 23744.312 23744.312 783.79263 783.79263 Loop time of 24.8466 on 1 procs for 1000 steps with 2000 atoms Performance: 3.477 ns/day, 6.902 hours/ns, 40.247 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 | 24.764 | 24.764 | 24.764 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015028 | 0.015028 | 0.015028 | 0.0 | 0.06 Output | 3.0116e-05 | 3.0116e-05 | 3.0116e-05 | 0.0 | 0.00 Modify | 0.061857 | 0.061857 | 0.061857 | 0.0 | 0.25 Other | | 0.005514 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128030 ave 128030 max 128030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128030 Ave neighs/atom = 64.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.357849976214, Press = 0.362832385762205 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8404.0722 -8404.0722 -8490.2219 -8490.2219 333.40826 333.40826 23744.312 23744.312 783.79263 783.79263 24000 -8406.9871 -8406.9871 -8492.3287 -8492.3287 330.28104 330.28104 23752.493 23752.493 -145.11008 -145.11008 Loop time of 24.9814 on 1 procs for 1000 steps with 2000 atoms Performance: 3.459 ns/day, 6.939 hours/ns, 40.030 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 | 24.899 | 24.899 | 24.899 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015043 | 0.015043 | 0.015043 | 0.0 | 0.06 Output | 2.3143e-05 | 2.3143e-05 | 2.3143e-05 | 0.0 | 0.00 Modify | 0.06184 | 0.06184 | 0.06184 | 0.0 | 0.25 Other | | 0.005496 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Hm: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128074 ave 128074 max 128074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128074 Ave neighs/atom = 64.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.263422294115, Press = 3.02325641972342 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8413.5464 -8413.5464 -8494.5086 -8494.5086 313.33228 313.33228 23732.554 23732.554 780.11547 780.11547 25000 -8413.4001 -8413.4001 -8495.6883 -8495.6883 318.46374 318.46374 23722.718 23722.718 1207.399 1207.399 Loop time of 24.8206 on 1 procs for 1000 steps with 2000 atoms Performance: 3.481 ns/day, 6.895 hours/ns, 40.289 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.738 | 24.738 | 24.738 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014984 | 0.014984 | 0.014984 | 0.0 | 0.06 Output | 2.2102e-05 | 2.2102e-05 | 2.2102e-05 | 0.0 | 0.00 Modify | 0.061833 | 0.061833 | 0.061833 | 0.0 | 0.25 Other | | 0.0054 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128042 ave 128042 max 128042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128042 Ave neighs/atom = 64.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.216942468931, Press = 2.88286891550431 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8413.4001 -8413.4001 -8495.6883 -8495.6883 318.46374 318.46374 23722.718 23722.718 1207.399 1207.399 26000 -8416.4206 -8416.4206 -8494.3659 -8494.3659 301.65629 301.65629 23698.022 23698.022 3036.249 3036.249 Loop time of 24.8873 on 1 procs for 1000 steps with 2000 atoms Performance: 3.472 ns/day, 6.913 hours/ns, 40.181 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 | 24.805 | 24.805 | 24.805 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014986 | 0.014986 | 0.014986 | 0.0 | 0.06 Output | 2.1921e-05 | 2.1921e-05 | 2.1921e-05 | 0.0 | 0.00 Modify | 0.061873 | 0.061873 | 0.061873 | 0.0 | 0.25 Other | | 0.005391 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128066 ave 128066 max 128066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128066 Ave neighs/atom = 64.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.295744006415, Press = 0.722640423711884 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8416.4206 -8416.4206 -8494.3659 -8494.3659 301.65629 301.65629 23698.022 23698.022 3036.249 3036.249 27000 -8411.2638 -8411.2638 -8493.7202 -8493.7202 319.11476 319.11476 23722.148 23722.148 1674.7917 1674.7917 Loop time of 24.8197 on 1 procs for 1000 steps with 2000 atoms Performance: 3.481 ns/day, 6.894 hours/ns, 40.291 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 | 24.737 | 24.737 | 24.737 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01505 | 0.01505 | 0.01505 | 0.0 | 0.06 Output | 3.0147e-05 | 3.0147e-05 | 3.0147e-05 | 0.0 | 0.00 Modify | 0.061984 | 0.061984 | 0.061984 | 0.0 | 0.25 Other | | 0.00542 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128048 ave 128048 max 128048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128048 Ave neighs/atom = 64.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.267837019969, Press = -1.82261628429298 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8411.2638 -8411.2638 -8493.7202 -8493.7202 319.11476 319.11476 23722.148 23722.148 1674.7917 1674.7917 28000 -8415.0228 -8415.0228 -8495.1756 -8495.1756 310.19955 310.19955 23748.592 23748.592 -600.05859 -600.05859 Loop time of 24.7953 on 1 procs for 1000 steps with 2000 atoms Performance: 3.485 ns/day, 6.888 hours/ns, 40.330 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 | 24.713 | 24.713 | 24.713 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015015 | 0.015015 | 0.015015 | 0.0 | 0.06 Output | 2.182e-05 | 2.182e-05 | 2.182e-05 | 0.0 | 0.00 Modify | 0.061954 | 0.061954 | 0.061954 | 0.0 | 0.25 Other | | 0.005406 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128034 ave 128034 max 128034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128034 Ave neighs/atom = 64.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.378084183372, Press = -0.795205103646353 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8415.0228 -8415.0228 -8495.1756 -8495.1756 310.19955 310.19955 23748.592 23748.592 -600.05859 -600.05859 29000 -8415.6816 -8415.6816 -8495.4814 -8495.4814 308.83354 308.83354 23759.467 23759.467 -1497.2924 -1497.2924 Loop time of 24.8164 on 1 procs for 1000 steps with 2000 atoms Performance: 3.482 ns/day, 6.893 hours/ns, 40.296 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 | 24.734 | 24.734 | 24.734 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015153 | 0.015153 | 0.015153 | 0.0 | 0.06 Output | 2.7742e-05 | 2.7742e-05 | 2.7742e-05 | 0.0 | 0.00 Modify | 0.061891 | 0.061891 | 0.061891 | 0.0 | 0.25 Other | | 0.005396 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128026 ave 128026 max 128026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128026 Ave neighs/atom = 64.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.326769951629, Press = 1.64827335475002 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8415.6816 -8415.6816 -8495.4814 -8495.4814 308.83354 308.83354 23759.467 23759.467 -1497.2924 -1497.2924 30000 -8415.5383 -8415.5383 -8496.4015 -8496.4015 312.94892 312.94892 23749.047 23749.047 -812.16295 -812.16295 Loop time of 24.8307 on 1 procs for 1000 steps with 2000 atoms Performance: 3.480 ns/day, 6.897 hours/ns, 40.273 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 | 24.748 | 24.748 | 24.748 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015065 | 0.015065 | 0.015065 | 0.0 | 0.06 Output | 2.2081e-05 | 2.2081e-05 | 2.2081e-05 | 0.0 | 0.00 Modify | 0.062041 | 0.062041 | 0.062041 | 0.0 | 0.25 Other | | 0.005416 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128038 ave 128038 max 128038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128038 Ave neighs/atom = 64.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.263430362704, Press = 2.93341426894394 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8415.5383 -8415.5383 -8496.4015 -8496.4015 312.94892 312.94892 23749.047 23749.047 -812.16295 -812.16295 31000 -8415.9645 -8415.9645 -8496.1912 -8496.1912 310.48544 310.48544 23735.601 23735.601 148.32011 148.32011 Loop time of 24.8604 on 1 procs for 1000 steps with 2000 atoms Performance: 3.475 ns/day, 6.906 hours/ns, 40.225 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 | 24.778 | 24.778 | 24.778 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015085 | 0.015085 | 0.015085 | 0.0 | 0.06 Output | 2.1701e-05 | 2.1701e-05 | 2.1701e-05 | 0.0 | 0.00 Modify | 0.061928 | 0.061928 | 0.061928 | 0.0 | 0.25 Other | | 0.005393 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128050 ave 128050 max 128050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128050 Ave neighs/atom = 64.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.148138523092, Press = 3.62801152729899 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8415.9645 -8415.9645 -8496.1912 -8496.1912 310.48544 310.48544 23735.601 23735.601 148.32011 148.32011 32000 -8412.7428 -8412.7428 -8494.3745 -8494.3745 315.92291 315.92291 23713.908 23713.908 2129.5383 2129.5383 Loop time of 24.8372 on 1 procs for 1000 steps with 2000 atoms Performance: 3.479 ns/day, 6.899 hours/ns, 40.262 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 | 24.755 | 24.755 | 24.755 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015058 | 0.015058 | 0.015058 | 0.0 | 0.06 Output | 3.202e-05 | 3.202e-05 | 3.202e-05 | 0.0 | 0.00 Modify | 0.061984 | 0.061984 | 0.061984 | 0.0 | 0.25 Other | | 0.00541 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128058 ave 128058 max 128058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128058 Ave neighs/atom = 64.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.026586309362, Press = 3.36217097588185 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8412.7428 -8412.7428 -8494.3745 -8494.3745 315.92291 315.92291 23713.908 23713.908 2129.5383 2129.5383 33000 -8417.5321 -8417.5321 -8497.2693 -8497.2693 308.59113 308.59113 23684.987 23684.987 3534.6346 3534.6346 Loop time of 24.8721 on 1 procs for 1000 steps with 2000 atoms Performance: 3.474 ns/day, 6.909 hours/ns, 40.206 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 | 24.79 | 24.79 | 24.79 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015082 | 0.015082 | 0.015082 | 0.0 | 0.06 Output | 2.1761e-05 | 2.1761e-05 | 2.1761e-05 | 0.0 | 0.00 Modify | 0.061912 | 0.061912 | 0.061912 | 0.0 | 0.25 Other | | 0.005392 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128068 ave 128068 max 128068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128068 Ave neighs/atom = 64.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.011370379496, Press = 1.37233874819548 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8417.5321 -8417.5321 -8497.2693 -8497.2693 308.59113 308.59113 23684.987 23684.987 3534.6346 3534.6346 34000 -8414.0144 -8414.0144 -8496.7981 -8496.7981 320.38122 320.38122 23723.403 23723.403 974.64838 974.64838 Loop time of 24.793 on 1 procs for 1000 steps with 2000 atoms Performance: 3.485 ns/day, 6.887 hours/ns, 40.334 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 | 24.71 | 24.71 | 24.71 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015035 | 0.015035 | 0.015035 | 0.0 | 0.06 Output | 2.9004e-05 | 2.9004e-05 | 2.9004e-05 | 0.0 | 0.00 Modify | 0.061987 | 0.061987 | 0.061987 | 0.0 | 0.25 Other | | 0.005418 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128098 ave 128098 max 128098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128098 Ave neighs/atom = 64.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.020882174165, Press = 0.261556324696758 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8414.0144 -8414.0144 -8496.7981 -8496.7981 320.38122 320.38122 23723.403 23723.403 974.64838 974.64838 35000 -8417.0636 -8417.0636 -8496.1928 -8496.1928 306.23802 306.23802 23737.018 23737.018 -25.670771 -25.670771 Loop time of 24.8291 on 1 procs for 1000 steps with 2000 atoms Performance: 3.480 ns/day, 6.897 hours/ns, 40.275 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 | 24.747 | 24.747 | 24.747 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015028 | 0.015028 | 0.015028 | 0.0 | 0.06 Output | 2.2121e-05 | 2.2121e-05 | 2.2121e-05 | 0.0 | 0.00 Modify | 0.061921 | 0.061921 | 0.061921 | 0.0 | 0.25 Other | | 0.005397 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128060 ave 128060 max 128060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128060 Ave neighs/atom = 64.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.033095561822, Press = 1.0006902231955 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8417.0636 -8417.0636 -8496.1928 -8496.1928 306.23802 306.23802 23737.018 23737.018 -25.670771 -25.670771 36000 -8414.2705 -8414.2705 -8495.0091 -8495.0091 312.46686 312.46686 23742.861 23742.861 -141.10401 -141.10401 Loop time of 24.8743 on 1 procs for 1000 steps with 2000 atoms Performance: 3.473 ns/day, 6.910 hours/ns, 40.202 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 | 24.792 | 24.792 | 24.792 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015208 | 0.015208 | 0.015208 | 0.0 | 0.06 Output | 2.7331e-05 | 2.7331e-05 | 2.7331e-05 | 0.0 | 0.00 Modify | 0.061855 | 0.061855 | 0.061855 | 0.0 | 0.25 Other | | 0.005392 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128032 ave 128032 max 128032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128032 Ave neighs/atom = 64.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.022768036092, Press = 1.14347405090484 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8414.2705 -8414.2705 -8495.0091 -8495.0091 312.46686 312.46686 23742.861 23742.861 -141.10401 -141.10401 37000 -8417.7807 -8417.7807 -8497.175 -8497.175 307.26392 307.26392 23741.571 23741.571 -538.29338 -538.29338 Loop time of 24.8353 on 1 procs for 1000 steps with 2000 atoms Performance: 3.479 ns/day, 6.899 hours/ns, 40.265 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 | 24.753 | 24.753 | 24.753 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015067 | 0.015067 | 0.015067 | 0.0 | 0.06 Output | 3.192e-05 | 3.192e-05 | 3.192e-05 | 0.0 | 0.00 Modify | 0.06194 | 0.06194 | 0.06194 | 0.0 | 0.25 Other | | 0.005398 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 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: 128044 ave 128044 max 128044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128044 Ave neighs/atom = 64.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.935040388012, Press = 1.37742555433158 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8417.7807 -8417.7807 -8497.175 -8497.175 307.26392 307.26392 23741.571 23741.571 -538.29338 -538.29338 38000 -8415.5505 -8415.5505 -8495.7258 -8495.7258 310.28663 310.28663 23737.288 23737.288 91.021019 91.021019 Loop time of 24.843 on 1 procs for 1000 steps with 2000 atoms Performance: 3.478 ns/day, 6.901 hours/ns, 40.253 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 | 24.761 | 24.761 | 24.761 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015029 | 0.015029 | 0.015029 | 0.0 | 0.06 Output | 2.5207e-05 | 2.5207e-05 | 2.5207e-05 | 0.0 | 0.00 Modify | 0.06196 | 0.06196 | 0.06196 | 0.0 | 0.25 Other | | 0.005385 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 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: 128070 ave 128070 max 128070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128070 Ave neighs/atom = 64.035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.972308492674, Press = 2.08842325190568 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8415.5505 -8415.5505 -8495.7258 -8495.7258 310.28663 310.28663 23737.288 23737.288 91.021019 91.021019 39000 -8417.8357 -8417.8357 -8496.1108 -8496.1108 302.93269 302.93269 23723.573 23723.573 1005.3156 1005.3156 Loop time of 24.7622 on 1 procs for 1000 steps with 2000 atoms Performance: 3.489 ns/day, 6.878 hours/ns, 40.384 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 | 24.68 | 24.68 | 24.68 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01509 | 0.01509 | 0.01509 | 0.0 | 0.06 Output | 2.9125e-05 | 2.9125e-05 | 2.9125e-05 | 0.0 | 0.00 Modify | 0.061931 | 0.061931 | 0.061931 | 0.0 | 0.25 Other | | 0.005412 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 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: 128058 ave 128058 max 128058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128058 Ave neighs/atom = 64.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.993619442691, Press = 2.27655258062873 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8417.8357 -8417.8357 -8496.1108 -8496.1108 302.93269 302.93269 23723.573 23723.573 1005.3156 1005.3156 40000 -8414.3539 -8414.3539 -8497.079 -8497.079 320.15438 320.15438 23702.887 23702.887 2349.5198 2349.5198 Loop time of 24.7838 on 1 procs for 1000 steps with 2000 atoms Performance: 3.486 ns/day, 6.884 hours/ns, 40.349 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 | 24.701 | 24.701 | 24.701 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015137 | 0.015137 | 0.015137 | 0.0 | 0.06 Output | 2.1951e-05 | 2.1951e-05 | 2.1951e-05 | 0.0 | 0.00 Modify | 0.061876 | 0.061876 | 0.061876 | 0.0 | 0.25 Other | | 0.005387 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128078 ave 128078 max 128078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128078 Ave neighs/atom = 64.039 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.008855998333, Press = 2.16160424033361 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8414.3539 -8414.3539 -8497.079 -8497.079 320.15438 320.15438 23702.887 23702.887 2349.5198 2349.5198 41000 -8414.6429 -8414.6429 -8495.5971 -8495.5971 313.30104 313.30104 23687.345 23687.345 3759.416 3759.416 Loop time of 24.8794 on 1 procs for 1000 steps with 2000 atoms Performance: 3.473 ns/day, 6.911 hours/ns, 40.194 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 | 24.797 | 24.797 | 24.797 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015083 | 0.015083 | 0.015083 | 0.0 | 0.06 Output | 3.0457e-05 | 3.0457e-05 | 3.0457e-05 | 0.0 | 0.00 Modify | 0.061901 | 0.061901 | 0.061901 | 0.0 | 0.25 Other | | 0.005406 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128096 ave 128096 max 128096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128096 Ave neighs/atom = 64.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.01175562035, Press = 0.737898457738949 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8414.6429 -8414.6429 -8495.5971 -8495.5971 313.30104 313.30104 23687.345 23687.345 3759.416 3759.416 42000 -8416.6415 -8416.6415 -8496.3337 -8496.3337 308.41725 308.41725 23711.608 23711.608 1810.9741 1810.9741 Loop time of 24.7843 on 1 procs for 1000 steps with 2000 atoms Performance: 3.486 ns/day, 6.885 hours/ns, 40.348 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 | 24.702 | 24.702 | 24.702 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015088 | 0.015088 | 0.015088 | 0.0 | 0.06 Output | 2.2002e-05 | 2.2002e-05 | 2.2002e-05 | 0.0 | 0.00 Modify | 0.061688 | 0.061688 | 0.061688 | 0.0 | 0.25 Other | | 0.005386 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 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: 128052 ave 128052 max 128052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128052 Ave neighs/atom = 64.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.004912618947, Press = -0.24850612964231 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8416.6415 -8416.6415 -8496.3337 -8496.3337 308.41725 308.41725 23711.608 23711.608 1810.9741 1810.9741 43000 -8415.1517 -8415.1517 -8498.3668 -8498.3668 322.05116 322.05116 23738.974 23738.974 -373.02621 -373.02621 Loop time of 24.7414 on 1 procs for 1000 steps with 2000 atoms Performance: 3.492 ns/day, 6.873 hours/ns, 40.418 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 | 24.659 | 24.659 | 24.659 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015188 | 0.015188 | 0.015188 | 0.0 | 0.06 Output | 2.1641e-05 | 2.1641e-05 | 2.1641e-05 | 0.0 | 0.00 Modify | 0.061792 | 0.061792 | 0.061792 | 0.0 | 0.25 Other | | 0.005393 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 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: 128084 ave 128084 max 128084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128084 Ave neighs/atom = 64.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.910686366074, Press = -0.0772677734724221 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8415.1517 -8415.1517 -8498.3668 -8498.3668 322.05116 322.05116 23738.974 23738.974 -373.02621 -373.02621 44000 -8413.3128 -8413.3128 -8495.5482 -8495.5482 318.25966 318.25966 23755.693 23755.693 -1091.4346 -1091.4346 Loop time of 24.6923 on 1 procs for 1000 steps with 2000 atoms Performance: 3.499 ns/day, 6.859 hours/ns, 40.498 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 | 24.61 | 24.61 | 24.61 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015081 | 0.015081 | 0.015081 | 0.0 | 0.06 Output | 3.0417e-05 | 3.0417e-05 | 3.0417e-05 | 0.0 | 0.00 Modify | 0.061763 | 0.061763 | 0.061763 | 0.0 | 0.25 Other | | 0.005404 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128038 ave 128038 max 128038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128038 Ave neighs/atom = 64.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.930299016095, Press = 0.0033460703593817 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8413.3128 -8413.3128 -8495.5482 -8495.5482 318.25966 318.25966 23755.693 23755.693 -1091.4346 -1091.4346 45000 -8414.674 -8414.674 -8496.7367 -8496.7367 317.5912 317.5912 23766.1 23766.1 -2095.6372 -2095.6372 Loop time of 24.7081 on 1 procs for 1000 steps with 2000 atoms Performance: 3.497 ns/day, 6.863 hours/ns, 40.473 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 | 24.626 | 24.626 | 24.626 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015022 | 0.015022 | 0.015022 | 0.0 | 0.06 Output | 2.2151e-05 | 2.2151e-05 | 2.2151e-05 | 0.0 | 0.00 Modify | 0.061803 | 0.061803 | 0.061803 | 0.0 | 0.25 Other | | 0.005396 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128082 ave 128082 max 128082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128082 Ave neighs/atom = 64.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.953904591497, Press = 1.03077626376375 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8414.674 -8414.674 -8496.7367 -8496.7367 317.5912 317.5912 23766.1 23766.1 -2095.6372 -2095.6372 46000 -8411.4253 -8411.4253 -8493.2309 -8493.2309 316.59624 316.59624 23797.611 23797.611 -3587.1962 -3587.1962 Loop time of 24.8255 on 1 procs for 1000 steps with 2000 atoms Performance: 3.480 ns/day, 6.896 hours/ns, 40.281 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 | 24.743 | 24.743 | 24.743 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014964 | 0.014964 | 0.014964 | 0.0 | 0.06 Output | 2.8504e-05 | 2.8504e-05 | 2.8504e-05 | 0.0 | 0.00 Modify | 0.061824 | 0.061824 | 0.061824 | 0.0 | 0.25 Other | | 0.005395 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128066 ave 128066 max 128066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128066 Ave neighs/atom = 64.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.024728470768, Press = 2.59149619522957 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8411.4253 -8411.4253 -8493.2309 -8493.2309 316.59624 316.59624 23797.611 23797.611 -3587.1962 -3587.1962 47000 -8413.8917 -8413.8917 -8495.7049 -8495.7049 316.6256 316.6256 23752.133 23752.133 -843.34983 -843.34983 Loop time of 24.6942 on 1 procs for 1000 steps with 2000 atoms Performance: 3.499 ns/day, 6.860 hours/ns, 40.495 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 | 24.612 | 24.612 | 24.612 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015101 | 0.015101 | 0.015101 | 0.0 | 0.06 Output | 2.1861e-05 | 2.1861e-05 | 2.1861e-05 | 0.0 | 0.00 Modify | 0.061778 | 0.061778 | 0.061778 | 0.0 | 0.25 Other | | 0.005389 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 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: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.050070002651, Press = 3.20307515850504 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8413.8917 -8413.8917 -8495.7049 -8495.7049 316.6256 316.6256 23752.133 23752.133 -843.34983 -843.34983 48000 -8417.8627 -8417.8627 -8497.0754 -8497.0754 306.5611 306.5611 23727.104 23727.104 555.81274 555.81274 Loop time of 24.7921 on 1 procs for 1000 steps with 2000 atoms Performance: 3.485 ns/day, 6.887 hours/ns, 40.335 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 | 24.71 | 24.71 | 24.71 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015153 | 0.015153 | 0.015153 | 0.0 | 0.06 Output | 2.165e-05 | 2.165e-05 | 2.165e-05 | 0.0 | 0.00 Modify | 0.061732 | 0.061732 | 0.061732 | 0.0 | 0.25 Other | | 0.005394 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128024 ave 128024 max 128024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128024 Ave neighs/atom = 64.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.093375432004, Press = 1.99376513156115 Genera.792767543300085 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8448.3252 -8448.3252 -8513.9503 -8513.9503 253.97619 253.97619 23675.684 23675.684 525.51565 525.51565 49000 -8445.8332 -8445.8332 -8512.5948 -8512.5948 258.37418 258.37418 23691.728 23691.728 -386.48356 -386.48356 Loop time of 24.4484 on 1 procs for 1000 steps with 2000 atoms Performance: 3.534 ns/day, 6.791 hours/ns, 40.902 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 | 24.366 | 24.366 | 24.366 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015025 | 0.015025 | 0.015025 | 0.0 | 0.06 Output | 2.7081e-05 | 2.7081e-05 | 2.7081e-05 | 0.0 | 0.00 Modify | 0.061789 | 0.061789 | 0.061789 | 0.0 | 0.25 Other | | 0.005226 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128036 ave 128036 max 128036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128036 Ave neighs/atom = 64.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.046972678586, Press = -0.854505215114907 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8445.8332 -8445.8332 -8512.5948 -8512.5948 258.37418 258.37418 23691.728 23691.728 -386.48356 -386.48356 50000 -8449.7497 -8449.7497 -8513.5987 -8513.5987 247.10225 247.10225 23691.398 23691.398 -507.95512 -507.95512 Loop time of 24.4328 on 1 procs for 1000 steps with 2000 atoms Performance: 3.536 ns/day, 6.787 hours/ns, 40.929 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 | 24.351 | 24.351 | 24.351 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015004 | 0.015004 | 0.015004 | 0.0 | 0.06 Output | 4.3131e-05 | 4.3131e-05 | 4.3131e-05 | 0.0 | 0.00 Modify | 0.061907 | 0.061907 | 0.061907 | 0.0 | 0.25 Other | | 0.005248 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128024 ave 128024 max 128024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128024 Ave neighs/atom = 64.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.000675553445, Press = 0.524399438800421 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8449.7497 -8449.7497 -8513.5987 -8513.5987 247.10225 247.10225 23691.398 23691.398 -507.95512 -507.95512 51000 -8445.7837 -8445.7837 -8512.8597 -8512.8597 259.59134 259.59134 23661.515 23661.515 1761.9192 1761.9192 Loop time of 24.4257 on 1 procs for 1000 steps with 2000 atoms Performance: 3.537 ns/day, 6.785 hours/ns, 40.940 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 | 24.343 | 24.343 | 24.343 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014966 | 0.014966 | 0.014966 | 0.0 | 0.06 Output | 2.158e-05 | 2.158e-05 | 2.158e-05 | 0.0 | 0.00 Modify | 0.06199 | 0.06199 | 0.06199 | 0.0 | 0.25 Other | | 0.005307 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128020 ave 128020 max 128020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128020 Ave neighs/atom = 64.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.996542864016, Press = -1.0291407015835 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8445.7837 -8445.7837 -8512.8597 -8512.8597 259.59134 259.59134 23661.515 23661.515 1761.9192 1761.9192 52000 -8448.7002 -8448.7002 -8513.2909 -8513.2909 249.97245 249.97245 23734.78 23734.78 -3522.1604 -3522.1604 Loop time of 24.4117 on 1 procs for 1000 steps with 2000 atoms Performance: 3.539 ns/day, 6.781 hours/ns, 40.964 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 | 24.33 | 24.33 | 24.33 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015072 | 0.015072 | 0.015072 | 0.0 | 0.06 Output | 4.4453e-05 | 4.4453e-05 | 4.4453e-05 | 0.0 | 0.00 Modify | 0.061815 | 0.061815 | 0.061815 | 0.0 | 0.25 Other | | 0.005226 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128012 ave 128012 max 128012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128012 Ave neighs/atom = 64.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.000454720996, Press = 0.611744651266984 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8448.7002 -8448.7002 -8513.2909 -8513.2909 249.97245 249.97245 23734.78 23734.78 -3522.1604 -3522.1604 53000 -8444.5465 -8444.5465 -8510.7251 -8510.7251 256.1179 256.1179 23661.102 23661.102 2138.3389 2138.3389 Loop time of 24.4987 on 1 procs for 1000 steps with 2000 atoms Performance: 3.527 ns/day, 6.805 hours/ns, 40.818 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 | 24.416 | 24.416 | 24.416 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015354 | 0.015354 | 0.015354 | 0.0 | 0.06 Output | 3.0868e-05 | 3.0868e-05 | 3.0868e-05 | 0.0 | 0.00 Modify | 0.061779 | 0.061779 | 0.061779 | 0.0 | 0.25 Other | | 0.005319 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.048106510183, Press = 0.407481778091239 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8444.5465 -8444.5465 -8510.7251 -8510.7251 256.1179 256.1179 23661.102 23661.102 2138.3389 2138.3389 54000 -8446.7205 -8446.7205 -8512.9679 -8512.9679 256.38429 256.38429 23701.652 23701.652 -1121.7111 -1121.7111 Loop time of 24.4165 on 1 procs for 1000 steps with 2000 atoms Performance: 3.539 ns/day, 6.782 hours/ns, 40.956 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 | 24.334 | 24.334 | 24.334 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015018 | 0.015018 | 0.015018 | 0.0 | 0.06 Output | 2.1621e-05 | 2.1621e-05 | 2.1621e-05 | 0.0 | 0.00 Modify | 0.061934 | 0.061934 | 0.061934 | 0.0 | 0.25 Other | | 0.005448 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.065099521048, Press = -0.698426768237146 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8446.7205 -8446.7205 -8512.9679 -8512.9679 256.38429 256.38429 23701.652 23701.652 -1121.7111 -1121.7111 55000 -8449.9475 -8449.9475 -8513.2625 -8513.2625 245.0356 245.0356 23675.277 23675.277 574.24643 574.24643 Loop time of 24.3772 on 1 procs for 1000 steps with 2000 atoms Performance: 3.544 ns/day, 6.771 hours/ns, 41.022 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 | 24.295 | 24.295 | 24.295 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015096 | 0.015096 | 0.015096 | 0.0 | 0.06 Output | 4.4063e-05 | 4.4063e-05 | 4.4063e-05 | 0.0 | 0.00 Modify | 0.061938 | 0.061938 | 0.061938 | 0.0 | 0.25 Other | | 0.005558 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128012 ave 128012 max 128012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128012 Ave neighs/atom = 64.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.077202360715, Press = 0.697209679714502 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8449.9475 -8449.9475 -8513.2625 -8513.2625 245.0356 245.0356 23675.277 23675.277 574.24643 574.24643 56000 -8446.2008 -8446.2008 -8513.4778 -8513.4778 260.36899 260.36899 23681.585 23681.585 315.87063 315.87063 Loop time of 24.4089 on 1 procs for 1000 steps with 2000 atoms Performance: 3.540 ns/day, 6.780 hours/ns, 40.969 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 | 24.326 | 24.326 | 24.326 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014915 | 0.014915 | 0.014915 | 0.0 | 0.06 Output | 2.3594e-05 | 2.3594e-05 | 2.3594e-05 | 0.0 | 0.00 Modify | 0.06189 | 0.06189 | 0.06189 | 0.0 | 0.25 Other | | 0.005549 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128022 ave 128022 max 128022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128022 Ave neighs/atom = 64.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.059436214636, Press = -0.852863734750883 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8446.2008 -8446.2008 -8513.4778 -8513.4778 260.36899 260.36899 23681.585 23681.585 315.87063 315.87063 57000 -8448.0135 -8448.0135 -8511.8352 -8511.8352 246.99631 246.99631 23726.68 23726.68 -2804.1909 -2804.1909 Loop time of 24.4634 on 1 procs for 1000 steps with 2000 atoms Performance: 3.532 ns/day, 6.795 hours/ns, 40.877 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 | 24.381 | 24.381 | 24.381 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015133 | 0.015133 | 0.015133 | 0.0 | 0.06 Output | 2.1741e-05 | 2.1741e-05 | 2.1741e-05 | 0.0 | 0.00 Modify | 0.061982 | 0.061982 | 0.061982 | 0.0 | 0.25 Other | | 0.005482 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.02362997262, Press = 1.46552892436434 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8448.0135 -8448.0135 -8511.8352 -8511.8352 246.99631 246.99631 23726.68 23726.68 -2804.1909 -2804.1909 58000 -8447.2535 -8447.2535 -8512.1548 -8512.1548 251.17482 251.17482 23634.016 23634.016 3750.5811 3750.5811 Loop time of 24.4623 on 1 procs for 1000 steps with 2000 atoms Performance: 3.532 ns/day, 6.795 hours/ns, 40.879 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 | 24.38 | 24.38 | 24.38 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014942 | 0.014942 | 0.014942 | 0.0 | 0.06 Output | 2.9966e-05 | 2.9966e-05 | 2.9966e-05 | 0.0 | 0.00 Modify | 0.061855 | 0.061855 | 0.061855 | 0.0 | 0.25 Other | | 0.005511 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.038099713394, Press = -0.659123352675043 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8447.2535 -8447.2535 -8512.1548 -8512.1548 251.17482 251.17482 23634.016 23634.016 3750.5811 3750.5811 59000 -8445.9928 -8445.9928 -8511.9798 -8511.9798 255.37649 255.37649 23721.21 23721.21 -2333.1647 -2333.1647 Loop time of 24.4638 on 1 procs for 1000 steps with 2000 atoms Performance: 3.532 ns/day, 6.795 hours/ns, 40.877 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 | 24.381 | 24.381 | 24.381 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015698 | 0.015698 | 0.015698 | 0.0 | 0.06 Output | 2.162e-05 | 2.162e-05 | 2.162e-05 | 0.0 | 0.00 Modify | 0.061898 | 0.061898 | 0.061898 | 0.0 | 0.25 Other | | 0.00545 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128022 ave 128022 max 128022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128022 Ave neighs/atom = 64.011 Neighbor list builds = 0 Dangerous builds = 0 23687.390605941 LAMMPS calculation completed