LAMMPS (8 Apr 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 5.4309498 5.4309498 5.4309498 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.309498 54.309498 54.309498) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 160187.033967556 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_113686039439_005#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.307 | 4.307 | 4.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36695.539 -36695.539 -37040 -37040 333.15 333.15 160187.03 160187.03 2296.8467 2296.8467 1000 -36322.129 -36322.129 -36678.866 -36678.866 345.02251 345.02251 160661.4 160661.4 791.97702 791.97702 Loop time of 12.565 on 1 procs for 1000 steps with 8000 atoms Performance: 6.876 ns/day, 3.490 hours/ns, 79.586 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.164 | 12.164 | 12.164 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049721 | 0.049721 | 0.049721 | 0.0 | 0.40 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.31604 | 0.31604 | 0.31604 | 0.0 | 2.52 Other | | 0.03472 | | | 0.28 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000.0 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36322.129 -36322.129 -36678.866 -36678.866 345.02251 345.02251 160661.4 160661.4 791.97702 791.97702 2000 -36358.335 -36358.335 -36681.708 -36681.708 312.75433 312.75433 160657.26 160657.26 634.11863 634.11863 Loop time of 13.1154 on 1 procs for 1000 steps with 8000 atoms Performance: 6.588 ns/day, 3.643 hours/ns, 76.247 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.728 | 12.728 | 12.728 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047867 | 0.047867 | 0.047867 | 0.0 | 0.36 Output | 5.91e-05 | 5.91e-05 | 5.91e-05 | 0.0 | 0.00 Modify | 0.30611 | 0.30611 | 0.30611 | 0.0 | 2.33 Other | | 0.03333 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275348.0 ave 275348 max 275348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275348 Ave neighs/atom = 34.418500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36358.335 -36358.335 -36681.708 -36681.708 312.75433 312.75433 160657.26 160657.26 634.11863 634.11863 3000 -36343.535 -36343.535 -36696.368 -36696.368 341.24724 341.24724 160690.03 160690.03 559.07472 559.07472 Loop time of 12.7668 on 1 procs for 1000 steps with 8000 atoms Performance: 6.768 ns/day, 3.546 hours/ns, 78.328 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.389 | 12.389 | 12.389 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04614 | 0.04614 | 0.04614 | 0.0 | 0.36 Output | 8.82e-05 | 8.82e-05 | 8.82e-05 | 0.0 | 0.00 Modify | 0.29908 | 0.29908 | 0.29908 | 0.0 | 2.34 Other | | 0.03221 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275442.0 ave 275442 max 275442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275442 Ave neighs/atom = 34.430250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36343.535 -36343.535 -36696.368 -36696.368 341.24724 341.24724 160690.03 160690.03 559.07472 559.07472 4000 -36349.189 -36349.189 -36692.611 -36692.611 332.14447 332.14447 160748.84 160748.84 178.38281 178.38281 Loop time of 12.223 on 1 procs for 1000 steps with 8000 atoms Performance: 7.069 ns/day, 3.395 hours/ns, 81.813 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.861 | 11.861 | 11.861 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04364 | 0.04364 | 0.04364 | 0.0 | 0.36 Output | 4.23e-05 | 4.23e-05 | 4.23e-05 | 0.0 | 0.00 Modify | 0.2878 | 0.2878 | 0.2878 | 0.0 | 2.35 Other | | 0.03086 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275132.0 ave 275132 max 275132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275132 Ave neighs/atom = 34.391500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36349.189 -36349.189 -36692.611 -36692.611 332.14447 332.14447 160748.84 160748.84 178.38281 178.38281 5000 -36349.062 -36349.062 -36689.516 -36689.516 329.27475 329.27475 160731.65 160731.65 352.59223 352.59223 Loop time of 11.7226 on 1 procs for 1000 steps with 8000 atoms Performance: 7.370 ns/day, 3.256 hours/ns, 85.305 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.373 | 11.373 | 11.373 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041458 | 0.041458 | 0.041458 | 0.0 | 0.35 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.27878 | 0.27878 | 0.27878 | 0.0 | 2.38 Other | | 0.02945 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275048.0 ave 275048 max 275048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275048 Ave neighs/atom = 34.381000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.210507697957, Press = -301.889093154538 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36349.062 -36349.062 -36689.516 -36689.516 329.27475 329.27475 160731.65 160731.65 352.59223 352.59223 6000 -36341.264 -36341.264 -36703.418 -36703.418 350.2621 350.2621 160722.86 160722.86 543.66952 543.66952 Loop time of 11.4646 on 1 procs for 1000 steps with 8000 atoms Performance: 7.536 ns/day, 3.185 hours/ns, 87.225 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.118 | 11.118 | 11.118 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040051 | 0.040051 | 0.040051 | 0.0 | 0.35 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.27802 | 0.27802 | 0.27802 | 0.0 | 2.43 Other | | 0.0286 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274870.0 ave 274870 max 274870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274870 Ave neighs/atom = 34.358750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.734348071059, Press = -39.040507375973 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36341.264 -36341.264 -36703.418 -36703.418 350.2621 350.2621 160722.86 160722.86 543.66952 543.66952 7000 -36351.521 -36351.521 -36687.332 -36687.332 324.78367 324.78367 160778.54 160778.54 -106.35293 -106.35293 Loop time of 11.5548 on 1 procs for 1000 steps with 8000 atoms Performance: 7.477 ns/day, 3.210 hours/ns, 86.544 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.205 | 11.205 | 11.205 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040312 | 0.040312 | 0.040312 | 0.0 | 0.35 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.28036 | 0.28036 | 0.28036 | 0.0 | 2.43 Other | | 0.02872 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274546.0 ave 274546 max 274546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274546 Ave neighs/atom = 34.318250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.979173832391, Press = -22.4444961294736 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36351.521 -36351.521 -36687.332 -36687.332 324.78367 324.78367 160778.54 160778.54 -106.35293 -106.35293 8000 -36341.859 -36341.859 -36687.131 -36687.131 333.93417 333.93417 160830.22 160830.22 -416.60891 -416.60891 Loop time of 11.7103 on 1 procs for 1000 steps with 8000 atoms Performance: 7.378 ns/day, 3.253 hours/ns, 85.395 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.36 | 11.36 | 11.36 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0404 | 0.0404 | 0.0404 | 0.0 | 0.34 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.28078 | 0.28078 | 0.28078 | 0.0 | 2.40 Other | | 0.02894 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275316.0 ave 275316 max 275316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275316 Ave neighs/atom = 34.414500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.976300655462, Press = -11.3352216801741 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36341.859 -36341.859 -36687.131 -36687.131 333.93417 333.93417 160830.22 160830.22 -416.60891 -416.60891 9000 -36350.535 -36350.535 -36695.731 -36695.731 333.86085 333.86085 160758.45 160758.45 149.66119 149.66119 Loop time of 11.3684 on 1 procs for 1000 steps with 8000 atoms Performance: 7.600 ns/day, 3.158 hours/ns, 87.963 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.023 | 11.023 | 11.023 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040043 | 0.040043 | 0.040043 | 0.0 | 0.35 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.27693 | 0.27693 | 0.27693 | 0.0 | 2.44 Other | | 0.0283 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275252.0 ave 275252 max 275252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275252 Ave neighs/atom = 34.406500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.019494118611, Press = -5.19382689054476 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36350.535 -36350.535 -36695.731 -36695.731 333.86085 333.86085 160758.45 160758.45 149.66119 149.66119 10000 -36347.652 -36347.652 -36700.069 -36700.069 340.8449 340.8449 160800.99 160800.99 -73.845811 -73.845811 Loop time of 11.3202 on 1 procs for 1000 steps with 8000 atoms Performance: 7.632 ns/day, 3.144 hours/ns, 88.338 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.979 | 10.979 | 10.979 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039528 | 0.039528 | 0.039528 | 0.0 | 0.35 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.27396 | 0.27396 | 0.27396 | 0.0 | 2.42 Other | | 0.02787 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274826.0 ave 274826 max 274826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274826 Ave neighs/atom = 34.353250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.10243144075, Press = -4.0225641302184 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36347.652 -36347.652 -36700.069 -36700.069 340.8449 340.8449 160800.99 160800.99 -73.845811 -73.845811 11000 -36351.072 -36351.072 -36689.066 -36689.066 326.89505 326.89505 160789.93 160789.93 -112.18648 -112.18648 Loop time of 11.2113 on 1 procs for 1000 steps with 8000 atoms Performance: 7.706 ns/day, 3.114 hours/ns, 89.195 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.872 | 10.872 | 10.872 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03885 | 0.03885 | 0.03885 | 0.0 | 0.35 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.27272 | 0.27272 | 0.27272 | 0.0 | 2.43 Other | | 0.02755 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274800.0 ave 274800 max 274800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274800 Ave neighs/atom = 34.350000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.927452911631, Press = -4.46183966437756 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36351.072 -36351.072 -36689.066 -36689.066 326.89505 326.89505 160789.93 160789.93 -112.18648 -112.18648 12000 -36354.907 -36354.907 -36695.937 -36695.937 329.83201 329.83201 160770.53 160770.53 -106.59232 -106.59232 Loop time of 11.1742 on 1 procs for 1000 steps with 8000 atoms Performance: 7.732 ns/day, 3.104 hours/ns, 89.492 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.837 | 10.837 | 10.837 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038946 | 0.038946 | 0.038946 | 0.0 | 0.35 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.27133 | 0.27133 | 0.27133 | 0.0 | 2.43 Other | | 0.02726 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274952.0 ave 274952 max 274952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274952 Ave neighs/atom = 34.369000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.98724289214, Press = -3.94326161898116 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36354.907 -36354.907 -36695.937 -36695.937 329.83201 329.83201 160770.53 160770.53 -106.59232 -106.59232 13000 -36346.964 -36346.964 -36682.013 -36682.013 324.04707 324.04707 160827.36 160827.36 -422.34396 -422.34396 Loop time of 11.1009 on 1 procs for 1000 steps with 8000 atoms Performance: 7.783 ns/day, 3.084 hours/ns, 90.082 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.765 | 10.765 | 10.765 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038418 | 0.038418 | 0.038418 | 0.0 | 0.35 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.26993 | 0.26993 | 0.26993 | 0.0 | 2.43 Other | | 0.02724 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275100.0 ave 275100 max 275100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275100 Ave neighs/atom = 34.387500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.896049381234, Press = -3.81368149261752 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36346.964 -36346.964 -36682.013 -36682.013 324.04707 324.04707 160827.36 160827.36 -422.34396 -422.34396 14000 -36342.139 -36342.139 -36686.196 -36686.196 332.75916 332.75916 160899.38 160899.38 -804.06579 -804.06579 Loop time of 11.4427 on 1 procs for 1000 steps with 8000 atoms Performance: 7.551 ns/day, 3.179 hours/ns, 87.392 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.1 | 11.1 | 11.1 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03907 | 0.03907 | 0.03907 | 0.0 | 0.34 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.27537 | 0.27537 | 0.27537 | 0.0 | 2.41 Other | | 0.02798 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275326.0 ave 275326 max 275326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275326 Ave neighs/atom = 34.415750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.812962983422, Press = -4.52073791998923 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36342.139 -36342.139 -36686.196 -36686.196 332.75916 332.75916 160899.38 160899.38 -804.06579 -804.06579 15000 -36347.085 -36347.085 -36692.748 -36692.748 334.31219 334.31219 160944.5 160944.5 -1152.1601 -1152.1601 Loop time of 11.2918 on 1 procs for 1000 steps with 8000 atoms Performance: 7.652 ns/day, 3.137 hours/ns, 88.560 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.952 | 10.952 | 10.952 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03919 | 0.03919 | 0.03919 | 0.0 | 0.35 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.27315 | 0.27315 | 0.27315 | 0.0 | 2.42 Other | | 0.02766 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274816.0 ave 274816 max 274816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274816 Ave neighs/atom = 34.352000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.967034567934, Press = -2.83362266590722 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36347.085 -36347.085 -36692.748 -36692.748 334.31219 334.31219 160944.5 160944.5 -1152.1601 -1152.1601 16000 -36349.199 -36349.199 -36693.679 -36693.679 333.16785 333.16785 160848.17 160848.17 -424.50059 -424.50059 Loop time of 11.4585 on 1 procs for 1000 steps with 8000 atoms Performance: 7.540 ns/day, 3.183 hours/ns, 87.271 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.115 | 11.115 | 11.115 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039461 | 0.039461 | 0.039461 | 0.0 | 0.34 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.27576 | 0.27576 | 0.27576 | 0.0 | 2.41 Other | | 0.02809 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274756.0 ave 274756 max 274756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274756 Ave neighs/atom = 34.344500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.944389584997, Press = -1.79852537311031 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36349.199 -36349.199 -36693.679 -36693.679 333.16785 333.16785 160848.17 160848.17 -424.50059 -424.50059 17000 -36348.753 -36348.753 -36693.811 -36693.811 333.72711 333.72711 160810.55 160810.55 -166.93507 -166.93507 Loop time of 11.1185 on 1 procs for 1000 steps with 8000 atoms Performance: 7.771 ns/day, 3.088 hours/ns, 89.940 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.784 | 10.784 | 10.784 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038062 | 0.038062 | 0.038062 | 0.0 | 0.34 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.26975 | 0.26975 | 0.26975 | 0.0 | 2.43 Other | | 0.02688 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274840.0 ave 274840 max 274840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274840 Ave neighs/atom = 34.355000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.008616902279, Press = -2.13061551787748 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36348.753 -36348.753 -36693.811 -36693.811 333.72711 333.72711 160810.55 160810.55 -166.93507 -166.93507 18000 -36346.694 -36346.694 -36688.904 -36688.904 330.97264 330.97264 160823.07 160823.07 -347.87844 -347.87844 Loop time of 10.6708 on 1 procs for 1000 steps with 8000 atoms Performance: 8.097 ns/day, 2.964 hours/ns, 93.713 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.348 | 10.348 | 10.348 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036683 | 0.036683 | 0.036683 | 0.0 | 0.34 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.26072 | 0.26072 | 0.26072 | 0.0 | 2.44 Other | | 0.0253 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274864.0 ave 274864 max 274864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274864 Ave neighs/atom = 34.358000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.029012149795, Press = -1.87072849199705 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36346.694 -36346.694 -36688.904 -36688.904 330.97264 330.97264 160823.07 160823.07 -347.87844 -347.87844 19000 -36351.386 -36351.386 -36696.109 -36696.109 333.4035 333.4035 160815.58 160815.58 -258.49421 -258.49421 Loop time of 10.791 on 1 procs for 1000 steps with 8000 atoms Performance: 8.007 ns/day, 2.998 hours/ns, 92.670 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.466 | 10.466 | 10.466 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036942 | 0.036942 | 0.036942 | 0.0 | 0.34 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.26239 | 0.26239 | 0.26239 | 0.0 | 2.43 Other | | 0.02564 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275018.0 ave 275018 max 275018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275018 Ave neighs/atom = 34.377250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.063439130038, Press = -1.28539042662286 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36351.386 -36351.386 -36696.109 -36696.109 333.4035 333.4035 160815.58 160815.58 -258.49421 -258.49421 20000 -36344.057 -36344.057 -36685.753 -36685.753 330.47552 330.47552 160889.34 160889.34 -786.19823 -786.19823 Loop time of 10.9461 on 1 procs for 1000 steps with 8000 atoms Performance: 7.893 ns/day, 3.041 hours/ns, 91.357 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.617 | 10.617 | 10.617 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037347 | 0.037347 | 0.037347 | 0.0 | 0.34 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.26575 | 0.26575 | 0.26575 | 0.0 | 2.43 Other | | 0.02618 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274816.0 ave 274816 max 274816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274816 Ave neighs/atom = 34.352000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945663245297, Press = -2.19191257291005 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36344.057 -36344.057 -36685.753 -36685.753 330.47552 330.47552 160889.34 160889.34 -786.19823 -786.19823 21000 -36352.621 -36352.621 -36697.493 -36697.493 333.54781 333.54781 160966.52 160966.52 -1273.0977 -1273.0977 Loop time of 10.8169 on 1 procs for 1000 steps with 8000 atoms Performance: 7.988 ns/day, 3.005 hours/ns, 92.448 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.49 | 10.49 | 10.49 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037059 | 0.037059 | 0.037059 | 0.0 | 0.34 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.26352 | 0.26352 | 0.26352 | 0.0 | 2.44 Other | | 0.0259 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275054.0 ave 275054 max 275054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275054 Ave neighs/atom = 34.381750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89830934931, Press = -1.92710538411876 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36352.621 -36352.621 -36697.493 -36697.493 333.54781 333.54781 160966.52 160966.52 -1273.0977 -1273.0977 22000 -36349.136 -36349.136 -36696.751 -36696.751 336.2003 336.2003 160904.45 160904.45 -814.4885 -814.4885 Loop time of 10.594 on 1 procs for 1000 steps with 8000 atoms Performance: 8.156 ns/day, 2.943 hours/ns, 94.393 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.272 | 10.272 | 10.272 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036494 | 0.036494 | 0.036494 | 0.0 | 0.34 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.26039 | 0.26039 | 0.26039 | 0.0 | 2.46 Other | | 0.02524 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274816.0 ave 274816 max 274816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274816 Ave neighs/atom = 34.352000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.821166889873, Press = -0.939496697758749 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36349.136 -36349.136 -36696.751 -36696.751 336.2003 336.2003 160904.45 160904.45 -814.4885 -814.4885 23000 -36346.96 -36346.96 -36703.285 -36703.285 344.62459 344.62459 160823.99 160823.99 -183.2731 -183.2731 Loop time of 11.083 on 1 procs for 1000 steps with 8000 atoms Performance: 7.796 ns/day, 3.079 hours/ns, 90.229 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.752 | 10.752 | 10.752 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037489 | 0.037489 | 0.037489 | 0.0 | 0.34 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.26731 | 0.26731 | 0.26731 | 0.0 | 2.41 Other | | 0.02633 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274626.0 ave 274626 max 274626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274626 Ave neighs/atom = 34.328250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.819152239343, Press = -0.654384254246951 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36346.96 -36346.96 -36703.285 -36703.285 344.62459 344.62459 160823.99 160823.99 -183.2731 -183.2731 24000 -36340.938 -36340.938 -36684.812 -36684.812 332.58211 332.58211 160781.39 160781.39 -13.179293 -13.179293 Loop time of 10.9812 on 1 procs for 1000 steps with 8000 atoms Performance: 7.868 ns/day, 3.050 hours/ns, 91.065 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.652 | 10.652 | 10.652 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037208 | 0.037208 | 0.037208 | 0.0 | 0.34 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.26596 | 0.26596 | 0.26596 | 0.0 | 2.42 Other | | 0.02614 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274496.0 ave 274496 max 274496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274496 Ave neighs/atom = 34.312000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850094088959, Press = -0.530418514674851 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36340.938 -36340.938 -36684.812 -36684.812 332.58211 332.58211 160781.39 160781.39 -13.179293 -13.179293 25000 -36349.475 -36349.475 -36694.845 -36694.845 334.02949 334.02949 160788.36 160788.36 -93.815783 -93.815783 Loop time of 10.7176 on 1 procs for 1000 steps with 8000 atoms Performance: 8.061 ns/day, 2.977 hours/ns, 93.304 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.394 | 10.394 | 10.394 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03653 | 0.03653 | 0.03653 | 0.0 | 0.34 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.26127 | 0.26127 | 0.26127 | 0.0 | 2.44 Other | | 0.02557 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275284.0 ave 275284 max 275284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275284 Ave neighs/atom = 34.410500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.855138746677, Press = -0.847347524052525 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36349.475 -36349.475 -36694.845 -36694.845 334.02949 334.02949 160788.36 160788.36 -93.815783 -93.815783 26000 -36344.918 -36344.918 -36691.297 -36691.297 335.00518 335.00518 160815.38 160815.38 -250.25237 -250.25237 Loop time of 10.7334 on 1 procs for 1000 steps with 8000 atoms Performance: 8.050 ns/day, 2.982 hours/ns, 93.167 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.409 | 10.409 | 10.409 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036826 | 0.036826 | 0.036826 | 0.0 | 0.34 Output | 5.25e-05 | 5.25e-05 | 5.25e-05 | 0.0 | 0.00 Modify | 0.26179 | 0.26179 | 0.26179 | 0.0 | 2.44 Other | | 0.02545 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274892.0 ave 274892 max 274892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274892 Ave neighs/atom = 34.361500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.842041770818, Press = -0.692242462729153 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36344.918 -36344.918 -36691.297 -36691.297 335.00518 335.00518 160815.38 160815.38 -250.25237 -250.25237 27000 -36342.846 -36342.846 -36684.686 -36684.686 330.61542 330.61542 160818.98 160818.98 -300.28672 -300.28672 Loop time of 10.596 on 1 procs for 1000 steps with 8000 atoms Performance: 8.154 ns/day, 2.943 hours/ns, 94.375 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.275 | 10.275 | 10.275 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036618 | 0.036618 | 0.036618 | 0.0 | 0.35 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.25926 | 0.25926 | 0.25926 | 0.0 | 2.45 Other | | 0.02525 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275080.0 ave 275080 max 275080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275080 Ave neighs/atom = 34.385000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.848158535726, Press = -0.310186078425156 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36342.846 -36342.846 -36684.686 -36684.686 330.61542 330.61542 160818.98 160818.98 -300.28672 -300.28672 28000 -36348.576 -36348.576 -36693.003 -36693.003 333.11723 333.11723 160815.16 160815.16 -223.00227 -223.00227 Loop time of 10.8983 on 1 procs for 1000 steps with 8000 atoms Performance: 7.928 ns/day, 3.027 hours/ns, 91.758 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.571 | 10.571 | 10.571 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037068 | 0.037068 | 0.037068 | 0.0 | 0.34 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.26408 | 0.26408 | 0.26408 | 0.0 | 2.42 Other | | 0.02584 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275214.0 ave 275214 max 275214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275214 Ave neighs/atom = 34.401750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.85772695734, Press = 0.0138978474121853 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36348.576 -36348.576 -36693.003 -36693.003 333.11723 333.11723 160815.16 160815.16 -223.00227 -223.00227 29000 -36344.897 -36344.897 -36693.265 -36693.265 336.92876 336.92876 160848.5 160848.5 -405.84278 -405.84278 Loop time of 10.6493 on 1 procs for 1000 steps with 8000 atoms Performance: 8.113 ns/day, 2.958 hours/ns, 93.903 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.327 | 10.327 | 10.327 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03662 | 0.03662 | 0.03662 | 0.0 | 0.34 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.26062 | 0.26062 | 0.26062 | 0.0 | 2.45 Other | | 0.0253 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274826.0 ave 274826 max 274826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274826 Ave neighs/atom = 34.353250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.889879354662, Press = 0.406193680613929 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36344.897 -36344.897 -36693.265 -36693.265 336.92876 336.92876 160848.5 160848.5 -405.84278 -405.84278 30000 -36350.267 -36350.267 -36689.233 -36689.233 327.83503 327.83503 160803.87 160803.87 -269.71397 -269.71397 Loop time of 10.7517 on 1 procs for 1000 steps with 8000 atoms Performance: 8.036 ns/day, 2.987 hours/ns, 93.009 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.427 | 10.427 | 10.427 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036935 | 0.036935 | 0.036935 | 0.0 | 0.34 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.26216 | 0.26216 | 0.26216 | 0.0 | 2.44 Other | | 0.02552 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274768.0 ave 274768 max 274768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274768 Ave neighs/atom = 34.346000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917321953334, Press = 0.344504741141793 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36350.267 -36350.267 -36689.233 -36689.233 327.83503 327.83503 160803.87 160803.87 -269.71397 -269.71397 31000 -36344.658 -36344.658 -36690.225 -36690.225 334.21962 334.21962 160754.85 160754.85 170.59755 170.59755 Loop time of 10.5486 on 1 procs for 1000 steps with 8000 atoms Performance: 8.191 ns/day, 2.930 hours/ns, 94.799 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.229 | 10.229 | 10.229 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036362 | 0.036362 | 0.036362 | 0.0 | 0.34 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.25859 | 0.25859 | 0.25859 | 0.0 | 2.45 Other | | 0.02501 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275266.0 ave 275266 max 275266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275266 Ave neighs/atom = 34.408250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890311714545, Press = -0.212704367913814 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36344.658 -36344.658 -36690.225 -36690.225 334.21962 334.21962 160754.85 160754.85 170.59755 170.59755 32000 -36356.961 -36356.961 -36694.55 -36694.55 326.50362 326.50362 160767.99 160767.99 25.505905 25.505905 Loop time of 10.8188 on 1 procs for 1000 steps with 8000 atoms Performance: 7.986 ns/day, 3.005 hours/ns, 92.432 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.492 | 10.492 | 10.492 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037045 | 0.037045 | 0.037045 | 0.0 | 0.34 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.26385 | 0.26385 | 0.26385 | 0.0 | 2.44 Other | | 0.02572 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274958.0 ave 274958 max 274958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274958 Ave neighs/atom = 34.369750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874056061655, Press = -0.421978681281589 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36356.961 -36356.961 -36694.55 -36694.55 326.50362 326.50362 160767.99 160767.99 25.505905 25.505905 33000 -36345.502 -36345.502 -36696.425 -36696.425 339.3998 339.3998 160731.63 160731.63 392.29186 392.29186 Loop time of 10.8833 on 1 procs for 1000 steps with 8000 atoms Performance: 7.939 ns/day, 3.023 hours/ns, 91.884 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.556 | 10.556 | 10.556 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037287 | 0.037287 | 0.037287 | 0.0 | 0.34 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.26424 | 0.26424 | 0.26424 | 0.0 | 2.43 Other | | 0.02608 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274888.0 ave 274888 max 274888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274888 Ave neighs/atom = 34.361000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.85149053052, Press = -0.150259218280933 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36345.502 -36345.502 -36696.425 -36696.425 339.3998 339.3998 160731.63 160731.63 392.29186 392.29186 34000 -36339.576 -36339.576 -36681.032 -36681.032 330.24316 330.24316 160668.03 160668.03 679.67172 679.67172 Loop time of 10.8796 on 1 procs for 1000 steps with 8000 atoms Performance: 7.941 ns/day, 3.022 hours/ns, 91.915 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.551 | 10.551 | 10.551 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037291 | 0.037291 | 0.037291 | 0.0 | 0.34 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.26519 | 0.26519 | 0.26519 | 0.0 | 2.44 Other | | 0.02611 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274706.0 ave 274706 max 274706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274706 Ave neighs/atom = 34.338250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.832642606939, Press = -0.297418917732976 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36339.576 -36339.576 -36681.032 -36681.032 330.24316 330.24316 160668.03 160668.03 679.67172 679.67172 35000 -36352.355 -36352.355 -36696.573 -36696.573 332.91404 332.91404 160626.22 160626.22 1004.9967 1004.9967 Loop time of 10.3276 on 1 procs for 1000 steps with 8000 atoms Performance: 8.366 ns/day, 2.869 hours/ns, 96.828 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.014 | 10.014 | 10.014 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035659 | 0.035659 | 0.035659 | 0.0 | 0.35 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.25409 | 0.25409 | 0.25409 | 0.0 | 2.46 Other | | 0.02396 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275380.0 ave 275380 max 275380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275380 Ave neighs/atom = 34.422500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.865977236788, Press = -0.354801116761873 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36352.355 -36352.355 -36696.573 -36696.573 332.91404 332.91404 160626.22 160626.22 1004.9967 1004.9967 36000 -36346.754 -36346.754 -36685.551 -36685.551 327.67197 327.67197 160621.32 160621.32 969.22964 969.22964 Loop time of 10.2127 on 1 procs for 1000 steps with 8000 atoms Performance: 8.460 ns/day, 2.837 hours/ns, 97.917 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9022 | 9.9022 | 9.9022 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035224 | 0.035224 | 0.035224 | 0.0 | 0.34 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.25183 | 0.25183 | 0.25183 | 0.0 | 2.47 Other | | 0.02342 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274964.0 ave 274964 max 274964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274964 Ave neighs/atom = 34.370500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.855572784642, Press = -0.240940877812062 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36346.754 -36346.754 -36685.551 -36685.551 327.67197 327.67197 160621.32 160621.32 969.22964 969.22964 37000 -36353.962 -36353.962 -36694.338 -36694.338 329.19855 329.19855 160462.61 160462.61 2016.7257 2016.7257 Loop time of 10.339 on 1 procs for 1000 steps with 8000 atoms Performance: 8.357 ns/day, 2.872 hours/ns, 96.721 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.025 | 10.025 | 10.025 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035595 | 0.035595 | 0.035595 | 0.0 | 0.34 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.25433 | 0.25433 | 0.25433 | 0.0 | 2.46 Other | | 0.02393 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275384.0 ave 275384 max 275384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275384 Ave neighs/atom = 34.423000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.808261712642, Press = -0.12412105576298 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36353.962 -36353.962 -36694.338 -36694.338 329.19855 329.19855 160462.61 160462.61 2016.7257 2016.7257 38000 -36348.143 -36348.143 -36693.1 -36693.1 333.6295 333.6295 160657.71 160657.71 804.05622 804.05622 Loop time of 10.2668 on 1 procs for 1000 steps with 8000 atoms Performance: 8.415 ns/day, 2.852 hours/ns, 97.401 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9545 | 9.9545 | 9.9545 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035528 | 0.035528 | 0.035528 | 0.0 | 0.35 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.25307 | 0.25307 | 0.25307 | 0.0 | 2.46 Other | | 0.02371 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275236.0 ave 275236 max 275236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275236 Ave neighs/atom = 34.404500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.805454163328, Press = -0.439882479280586 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36348.143 -36348.143 -36693.1 -36693.1 333.6295 333.6295 160657.71 160657.71 804.05622 804.05622 39000 -36343.266 -36343.266 -36689.182 -36689.182 334.55684 334.55684 160692.05 160692.05 559.32158 559.32158 Loop time of 10.3077 on 1 procs for 1000 steps with 8000 atoms Performance: 8.382 ns/day, 2.863 hours/ns, 97.015 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9946 | 9.9946 | 9.9946 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035624 | 0.035624 | 0.035624 | 0.0 | 0.35 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.25368 | 0.25368 | 0.25368 | 0.0 | 2.46 Other | | 0.02375 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275050.0 ave 275050 max 275050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275050 Ave neighs/atom = 34.381250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.8058207396, Press = -0.616640311199293 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36343.266 -36343.266 -36689.182 -36689.182 334.55684 334.55684 160692.05 160692.05 559.32158 559.32158 40000 -36346.953 -36346.953 -36696.323 -36696.323 337.89846 337.89846 160697.38 160697.38 575.32334 575.32334 Loop time of 10.2758 on 1 procs for 1000 steps with 8000 atoms Performance: 8.408 ns/day, 2.854 hours/ns, 97.316 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9645 | 9.9645 | 9.9645 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035259 | 0.035259 | 0.035259 | 0.0 | 0.34 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.25236 | 0.25236 | 0.25236 | 0.0 | 2.46 Other | | 0.02359 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275180.0 ave 275180 max 275180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275180 Ave neighs/atom = 34.397500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.824772805821, Press = -0.557041259565107 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36346.953 -36346.953 -36696.323 -36696.323 337.89846 337.89846 160697.38 160697.38 575.32334 575.32334 41000 -36336.188 -36336.188 -36687.051 -36687.051 339.34248 339.34248 160699.7 160699.7 547.71225 547.71225 Loop time of 10.4477 on 1 procs for 1000 steps with 8000 atoms Performance: 8.270 ns/day, 2.902 hours/ns, 95.714 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.132 | 10.132 | 10.132 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035885 | 0.035885 | 0.035885 | 0.0 | 0.34 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.25598 | 0.25598 | 0.25598 | 0.0 | 2.45 Other | | 0.02404 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274888.0 ave 274888 max 274888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274888 Ave neighs/atom = 34.361000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.838950231661, Press = -0.512910446226794 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36336.188 -36336.188 -36687.051 -36687.051 339.34248 339.34248 160699.7 160699.7 547.71225 547.71225 42000 -36352.302 -36352.302 -36698.177 -36698.177 334.51742 334.51742 160601.86 160601.86 1147.3709 1147.3709 Loop time of 10.3784 on 1 procs for 1000 steps with 8000 atoms Performance: 8.325 ns/day, 2.883 hours/ns, 96.354 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.064 | 10.064 | 10.064 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035776 | 0.035776 | 0.035776 | 0.0 | 0.34 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.25429 | 0.25429 | 0.25429 | 0.0 | 2.45 Other | | 0.02383 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275186.0 ave 275186 max 275186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275186 Ave neighs/atom = 34.398250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867290608304, Press = -0.943757953406912 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -36352.302 -36352.302 -36698.177 -36698.177 334.51742 334.51742 160601.86 160601.86 1147.3709 1147.3709 43000 -36344.883 -36344.883 -36686.56 -36686.56 330.45779 330.45779 160696.12 160696.12 528.74953 528.74953 Loop time of 10.3433 on 1 procs for 1000 steps with 8000 atoms Performance: 8.353 ns/day, 2.873 hours/ns, 96.681 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.03 | 10.03 | 10.03 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035598 | 0.035598 | 0.035598 | 0.0 | 0.34 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.25421 | 0.25421 | 0.25421 | 0.0 | 2.46 Other | | 0.02388 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275040.0 ave 275040 max 275040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275040 Ave neighs/atom = 34.380000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.851086210057, Press = -1.13017081672666 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -36344.883 -36344.883 -36686.56 -36686.56 330.45779 330.45779 160696.12 160696.12 528.74953 528.74953 44000 -36352.801 -36352.801 -36695.58 -36695.58 331.52299 331.52299 160771.2 160771.2 -34.225814 -34.225814 Loop time of 10.4961 on 1 procs for 1000 steps with 8000 atoms Performance: 8.232 ns/day, 2.916 hours/ns, 95.274 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.179 | 10.179 | 10.179 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036023 | 0.036023 | 0.036023 | 0.0 | 0.34 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.25711 | 0.25711 | 0.25711 | 0.0 | 2.45 Other | | 0.02435 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275236.0 ave 275236 max 275236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275236 Ave neighs/atom = 34.404500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.836503739464, Press = -0.477828601776092 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -36352.801 -36352.801 -36695.58 -36695.58 331.52299 331.52299 160771.2 160771.2 -34.225814 -34.225814 45000 -36345.786 -36345.786 -36684.962 -36684.962 328.03885 328.03885 160743.1 160743.1 214.89732 214.89732 Loop time of 10.2564 on 1 procs for 1000 steps with 8000 atoms Performance: 8.424 ns/day, 2.849 hours/ns, 97.500 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9449 | 9.9449 | 9.9449 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035331 | 0.035331 | 0.035331 | 0.0 | 0.34 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.2526 | 0.2526 | 0.2526 | 0.0 | 2.46 Other | | 0.02359 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275020.0 ave 275020 max 275020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275020 Ave neighs/atom = 34.377500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.837743436496, Press = -0.470215888979769 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -36345.786 -36345.786 -36684.962 -36684.962 328.03885 328.03885 160743.1 160743.1 214.89732 214.89732 46000 -36354.556 -36354.556 -36696.432 -36696.432 330.64949 330.64949 160710.81 160710.81 399.5969 399.5969 Loop time of 10.3608 on 1 procs for 1000 steps with 8000 atoms Performance: 8.339 ns/day, 2.878 hours/ns, 96.518 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.047 | 10.047 | 10.047 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035729 | 0.035729 | 0.035729 | 0.0 | 0.34 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.25422 | 0.25422 | 0.25422 | 0.0 | 2.45 Other | | 0.02389 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275222.0 ave 275222 max 275222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275222 Ave neighs/atom = 34.402750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.824114251311, Press = -0.622656966561532 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -36354.556 -36354.556 -36696.432 -36696.432 330.64949 330.64949 160710.81 160710.81 399.5969 399.5969 47000 -36346.092 -36346.092 -36694.512 -36694.512 336.97845 336.97845 160693.42 160693.42 640.06048 640.06048 Loop time of 10.3983 on 1 procs for 1000 steps with 8000 atoms Performance: 8.309 ns/day, 2.888 hours/ns, 96.170 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.084 | 10.084 | 10.084 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035675 | 0.035675 | 0.035675 | 0.0 | 0.34 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.25486 | 0.25486 | 0.25486 | 0.0 | 2.45 Other | | 0.02389 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274930.0 ave 274930 max 274930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274930 Ave neighs/atom = 34.366250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.849120897561, Press = -0.822025908246328 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -36346.092 -36346.092 -36694.512 -36694.512 336.97845 336.97845 160693.42 160693.42 640.06048 640.06048 48000 -36342.097 -36342.097 -36687.068 -36687.068 333.6428 333.6428 160691.8 160691.8 604.28408 604.28408 Loop time of 10.3354 on 1 procs for 1000 steps with 8000 atoms Performance: 8.360 ns/day, 2.871 hours/ns, 96.755 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.022 | 10.022 | 10.022 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03567 | 0.03567 | 0.03567 | 0.0 | 0.35 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.25369 | 0.25369 | 0.25369 | 0.0 | 2.45 Other | | 0.02373 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274936.0 ave 274936 max 274936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274936 Ave neighs/atom = 34.367000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.86919622001, Press = -1.13131284471399 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -36342.097 -36342.097 -36687.068 -36687.068 333.6428 333.6428 160691.8 160691.8 604.28408 604.28408 49000 -36350.304 -36350.304 -36692.743 -36692.743 331.19385 331.19385 160700.23 160700.23 492.8922 492.8922 Loop time of 10.3406 on 1 procs for 1000 steps with 8000 atoms Performance: 8.355 ns/day, 2.872 hours/ns, 96.706 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.027 | 10.027 | 10.027 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03557 | 0.03557 | 0.03557 | 0.0 | 0.34 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.25438 | 0.25438 | 0.25438 | 0.0 | 2.46 Other | | 0.02393 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275044.0 ave 275044 max 275044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275044 Ave neighs/atom = 34.380500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.896259203373, Press = -1.34744194146039 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -36350.304 -36350.304 -36692.743 -36692.743 331.19385 331.19385 160700.23 160700.23 492.8922 492.8922 50000 -36335.37 -36335.37 -36682.94 -36682.94 336.1572 336.1572 160799.25 160799.25 -114.86602 -114.86602 Loop time of 10.383 on 1 procs for 1000 steps with 8000 atoms Performance: 8.321 ns/day, 2.884 hours/ns, 96.311 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.068 | 10.068 | 10.068 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035723 | 0.035723 | 0.035723 | 0.0 | 0.34 Output | 5.28e-05 | 5.28e-05 | 5.28e-05 | 0.0 | 0.00 Modify | 0.255 | 0.255 | 0.255 | 0.0 | 2.46 Other | | 0.02394 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275088.0 ave 275088 max 275088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275088 Ave neighs/atom = 34.386000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.915614228062, Press = -0.634326474714958 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -36335.37 -36335.37 -36682.94 -36682.94 336.1572 336.1572 160799.25 160799.25 -114.86602 -114.86602 51000 -36348.605 -36348.605 -36692.548 -36692.548 332.64903 332.64903 160801.39 160801.39 -154.48063 -154.48063 Loop time of 10.2363 on 1 procs for 1000 steps with 8000 atoms Performance: 8.441 ns/day, 2.843 hours/ns, 97.691 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9249 | 9.9249 | 9.9249 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035388 | 0.035388 | 0.035388 | 0.0 | 0.35 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.25221 | 0.25221 | 0.25221 | 0.0 | 2.46 Other | | 0.02383 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275094.0 ave 275094 max 275094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275094 Ave neighs/atom = 34.386750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.947682817691, Press = -0.537671890260869 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -36348.605 -36348.605 -36692.548 -36692.548 332.64903 332.64903 160801.39 160801.39 -154.48063 -154.48063 52000 -36343.811 -36343.811 -36693.056 -36693.056 337.77603 337.77603 160813.53 160813.53 -197.1484 -197.1484 Loop time of 10.2733 on 1 procs for 1000 steps with 8000 atoms Performance: 8.410 ns/day, 2.854 hours/ns, 97.339 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9603 | 9.9603 | 9.9603 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035608 | 0.035608 | 0.035608 | 0.0 | 0.35 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.25373 | 0.25373 | 0.25373 | 0.0 | 2.47 Other | | 0.02366 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274998.0 ave 274998 max 274998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274998 Ave neighs/atom = 34.374750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945069440619, Press = -0.504090313731356 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -36343.811 -36343.811 -36693.056 -36693.056 337.77603 337.77603 160813.53 160813.53 -197.1484 -197.1484 53000 -36347.923 -36347.923 -36695.194 -36695.194 335.86763 335.86763 160805.17 160805.17 -180.82373 -180.82373 Loop time of 10.2642 on 1 procs for 1000 steps with 8000 atoms Performance: 8.418 ns/day, 2.851 hours/ns, 97.426 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 | 9.9524 | 9.9524 | 9.9524 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03542 | 0.03542 | 0.03542 | 0.0 | 0.35 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.25254 | 0.25254 | 0.25254 | 0.0 | 2.46 Other | | 0.02375 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274976.0 ave 274976 max 274976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274976 Ave neighs/atom = 34.372000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.957147126012, Press = -0.590070106174576 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -36347.923 -36347.923 -36695.194 -36695.194 335.86763 335.86763 160805.17 160805.17 -180.82373 -180.82373 54000 -36334.004 -36334.004 -36683.604 -36683.604 338.12049 338.12049 160889.54 160889.54 -671.15851 -671.15851 Loop time of 10.3411 on 1 procs for 1000 steps with 8000 atoms Performance: 8.355 ns/day, 2.873 hours/ns, 96.702 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.028 | 10.028 | 10.028 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035551 | 0.035551 | 0.035551 | 0.0 | 0.34 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.2536 | 0.2536 | 0.2536 | 0.0 | 2.45 Other | | 0.02374 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274756.0 ave 274756 max 274756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274756 Ave neighs/atom = 34.344500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.987863024077, Press = -0.752761113987129 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -36334.004 -36334.004 -36683.604 -36683.604 338.12049 338.12049 160889.54 160889.54 -671.15851 -671.15851 55000 -36351.819 -36351.819 -36696.044 -36696.044 332.92136 332.92136 160860.53 160860.53 -600.78557 -600.78557 Loop time of 10.3554 on 1 procs for 1000 steps with 8000 atoms Performance: 8.343 ns/day, 2.876 hours/ns, 96.568 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.042 | 10.042 | 10.042 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035627 | 0.035627 | 0.035627 | 0.0 | 0.34 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.25419 | 0.25419 | 0.25419 | 0.0 | 2.45 Other | | 0.0239 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275122.0 ave 275122 max 275122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275122 Ave neighs/atom = 34.390250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.006990269149, Press = -0.670589760992451 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -36351.819 -36351.819 -36696.044 -36696.044 332.92136 332.92136 160860.53 160860.53 -600.78557 -600.78557 56000 -36347.715 -36347.715 -36694.77 -36694.77 335.65817 335.65817 160853.77 160853.77 -525.9056 -525.9056 Loop time of 10.0282 on 1 procs for 1000 steps with 8000 atoms Performance: 8.616 ns/day, 2.786 hours/ns, 99.719 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7217 | 9.7217 | 9.7217 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034802 | 0.034802 | 0.034802 | 0.0 | 0.35 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.24949 | 0.24949 | 0.24949 | 0.0 | 2.49 Other | | 0.02216 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274938.0 ave 274938 max 274938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274938 Ave neighs/atom = 34.367250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.002327494406, Press = -0.576206616595491 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -36347.715 -36347.715 -36694.77 -36694.77 335.65817 335.65817 160853.77 160853.77 -525.9056 -525.9056 57000 -36345.843 -36345.843 -36688.952 -36688.952 331.84243 331.84243 160886.96 160886.96 -724.37353 -724.37353 Loop time of 9.96482 on 1 procs for 1000 steps with 8000 atoms Performance: 8.670 ns/day, 2.768 hours/ns, 100.353 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6609 | 9.6609 | 9.6609 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034546 | 0.034546 | 0.034546 | 0.0 | 0.35 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.24765 | 0.24765 | 0.24765 | 0.0 | 2.49 Other | | 0.02173 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274924.0 ave 274924 max 274924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274924 Ave neighs/atom = 34.365500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.973965665781, Press = -0.536104755691433 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -36345.843 -36345.843 -36688.952 -36688.952 331.84243 331.84243 160886.96 160886.96 -724.37353 -724.37353 58000 -36349.241 -36349.241 -36694.596 -36694.596 334.01424 334.01424 160824.98 160824.98 -272.5893 -272.5893 Loop time of 9.99258 on 1 procs for 1000 steps with 8000 atoms Performance: 8.646 ns/day, 2.776 hours/ns, 100.074 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6882 | 9.6882 | 9.6882 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034629 | 0.034629 | 0.034629 | 0.0 | 0.35 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.24792 | 0.24792 | 0.24792 | 0.0 | 2.48 Other | | 0.0218 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275036.0 ave 275036 max 275036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275036 Ave neighs/atom = 34.379500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.977113005811, Press = -0.345621497309104 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -36349.241 -36349.241 -36694.596 -36694.596 334.01424 334.01424 160824.98 160824.98 -272.5893 -272.5893 59000 -36343.841 -36343.841 -36689.522 -36689.522 334.3299 334.3299 160802.88 160802.88 -153.79768 -153.79768 Loop time of 9.98631 on 1 procs for 1000 steps with 8000 atoms Performance: 8.652 ns/day, 2.774 hours/ns, 100.137 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6819 | 9.6819 | 9.6819 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03467 | 0.03467 | 0.03467 | 0.0 | 0.35 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.24793 | 0.24793 | 0.24793 | 0.0 | 2.48 Other | | 0.0218 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274714.0 ave 274714 max 274714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274714 Ave neighs/atom = 34.339250 Neighbor list builds = 0 Dangerous builds = 0 160777.232726523 LAMMPS calculation completed